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

User:   hao@node037.cluster
Date:   Sun Jan 16 21:20:37 2022
Arch:   x86_64
Pid:    87581
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4137586.945106

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 132.03 MiB
  Calculator: 845.13 MiB
    Density: 52.08 MiB
      Arrays: 12.58 MiB
      Localized functions: 34.73 MiB
      Mixer: 4.77 MiB
    Hamiltonian: 10.76 MiB
      Arrays: 8.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 782.29 MiB
      Arrays psit_nG: 373.82 MiB
      Eigensolver: 402.04 MiB
      Projections: 1.10 MiB
      Projectors: 5.32 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.919936   25.407748    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.454480   26.412694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.999393   27.466844    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.910800   24.456923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:08  +1.06   +inf  -532.534424    4      1      
iter:   2  21:25:02  -0.10  -0.88  -511.707688    33     1      
iter:   3  21:26:57  -0.02  -0.94  -477.531771    36     1      
iter:   4  21:28:52  +0.10  -1.09  -463.600597    36     1      
iter:   5  21:30:48  -0.70  -1.26  -460.547921    35     1      
iter:   6  21:32:43  -0.88  -1.30  -458.761980    4      1      
iter:   7  21:34:37  -1.33  -1.36  -459.432689    32     1      
iter:   8  21:36:29  -1.78  -1.40  -457.911845    34     1      
iter:   9  21:38:19  -1.66  -1.42  -458.875411    35     1      
iter:  10  21:40:09  -1.37  -1.50  -460.297826    31     1      
iter:  11  21:41:58  -1.74  -1.70  -460.496285    4      1      
iter:  12  21:43:48  -1.72  -1.84  -459.729614    4      1      
iter:  13  21:45:37  -1.97  -1.93  -459.130299    33     1      
iter:  14  21:47:27  -2.27  -2.05  -458.480454    6      1      
iter:  15  21:49:16  -2.09  -2.11  -459.031468    35     1      
iter:  16  21:51:06  -2.31  -2.09  -458.228825    35     1      
iter:  17  21:52:55  -3.08  -2.21  -458.184208    4      1      
iter:  18  21:54:45  -2.55  -2.28  -458.103924    4      1      
iter:  19  21:56:34  -2.73  -2.30  -458.334531    3      1      
iter:  20  21:58:21  -2.64  -2.28  -458.037207    5      1      
iter:  21  22:00:11  -3.15  -2.36  -458.044252    3      1      
iter:  22  22:02:00  -3.37  -2.38  -458.082379    4      1      
iter:  23  22:03:50  -3.29  -2.38  -458.075590    4      1      
iter:  24  22:05:40  -3.54  -2.52  -458.097592    4      1      
iter:  25  22:07:29  -4.09  -2.68  -458.079207    3      1      
iter:  26  22:09:19  -3.85  -2.74  -458.067349    3      1      
iter:  27  22:11:09  -3.99  -2.83  -458.073609    4      1      
iter:  28  22:12:58  -3.94  -3.20  -458.071269    3      1      
iter:  29  22:14:48  -4.26  -3.52  -458.072077    3      1      
iter:  30  22:16:38  -4.88  -3.74  -458.071506    3      1      
iter:  31  22:18:28  -5.55  -3.77  -458.071905    2      1      
iter:  32  22:20:17  -5.66  -3.80  -458.071915    3      1      
iter:  33  22:22:07  -5.87  -3.90  -458.071918    2      1      
iter:  34  22:23:56  -6.06  -3.95  -458.072088    2      1      
iter:  35  22:25:46  -6.34  -4.03  -458.071918    2      1      
iter:  36  22:27:35  -6.32  -4.14  -458.072083    2      1      
iter:  37  22:29:25  -6.59  -4.29  -458.072017    2      1      
iter:  38  22:31:14  -6.77  -4.36  -458.072239    2      1      
iter:  39  22:33:04  -6.72  -4.58  -458.072160    2      1      
iter:  40  22:34:54  -6.92  -4.81  -458.072229    2      1      
iter:  41  22:36:43  -7.34  -4.86  -458.072177    2      1      
iter:  42  22:38:33  -7.81  -5.08  -458.072151    2      1      

Converged after 42 iterations.

Dipole moment: (-61.808996, -42.644106, -0.739420) |e|*Ang

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

Kinetic:       +816.042632
Potential:     -771.296478
External:        +0.000000
XC:            -522.417816
Entropy (-ST):   -0.560146
Local:          +19.879583
--------------------------
Free energy:   -458.352224
Extrapolated:  -458.072151

Fermi level: -7.13296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24439    0.16732
  0   322     -7.24324    0.16684
  0   323     -7.12908    0.10896
  0   324     -6.98526    0.04131

  1   321     -7.25668    0.34448
  1   322     -7.24720    0.33694
  1   323     -7.12884    0.21764
  1   324     -6.64982    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00161    1.34006
  1 Sn   -0.00000    0.00136   -2.22174
  2 Sn   -0.00000    0.01376    1.64511
  3 O    -2.38930   -0.00029   -0.77345
  4 O     2.38930   -0.00029   -0.77345
  5 O     0.00000   -0.01510   -0.16743
  6 O     0.00000   -0.01471    0.13559
  7 Sn    0.00000   -0.00256    0.95803
  8 Sn   -0.00000    0.13661    0.51226
  9 O    -0.91661    0.01608   -0.03828
 10 O     0.91661    0.01608   -0.03828
 11 O    -0.00000    0.01876   -0.56916
 12 O    -0.00000    0.00447    0.00945
 13 Sn    0.00000   -0.00251    0.00590
 14 Sn   -0.00000    0.00259    0.01671
 15 O     0.00323    0.00581   -0.00504
 16 O    -0.00323    0.00581   -0.00504
 17 O    -0.00000    0.00215    0.00600
 18 O     0.00000   -0.00405   -0.01534
 19 Sn   -0.00000    0.02780    0.08072
 20 Sn   -0.00000    0.05658   -0.17950
 21 O    -0.04114    0.05129    0.05355
 22 O     0.04114    0.05129    0.05355
 23 O    -0.00000    0.00810   -0.03741
 24 O    -0.00000    0.00004    1.29694
 25 Sn    0.00000   -0.00597   -2.17511
 26 Sn    0.00000   -0.00052    1.62028
 27 O    -2.41153   -0.02537   -0.79340
 28 O     2.41153   -0.02537   -0.79340
 29 O    -0.00000    0.00140   -0.23095
 30 O    -0.00000    0.00166    0.16219
 31 Sn   -0.00000    0.02288    0.98984
 32 Sn    0.00000   -0.02211    0.67347
 33 O    -0.95419    0.03093   -0.09360
 34 O     0.95419    0.03093   -0.09360
 35 O    -0.00000    0.00869   -0.56874
 36 O     0.00000   -0.00337   -0.01242
 37 Sn   -0.00000    0.00515   -0.00318
 38 Sn   -0.00000    0.02099   -0.00240
 39 O     0.00940   -0.00488    0.00118
 40 O    -0.00940   -0.00488    0.00118
 41 O     0.00000   -0.01419    0.02416
 42 O     0.00000   -0.01348   -0.00639
 43 Sn    0.00000   -0.00462    0.03940
 44 Sn   -0.00000    0.01918   -0.04209
 45 O    -0.05044   -0.04597    0.03155
 46 O     0.05044   -0.04597    0.03155
 47 O     0.00000   -0.00356   -0.01696
 48 O     0.00000   -0.00169    1.34094
 49 Sn   -0.00000    0.00462   -2.17673
 50 Sn    0.00000   -0.01339    1.64360
 51 O    -2.41133    0.02557   -0.79307
 52 O     2.41133    0.02557   -0.79307
 53 O    -0.00000    0.01435   -0.16382
 54 O    -0.00000    0.01238    0.13506
 55 Sn    0.00000   -0.02199    0.99317
 56 Sn    0.00000   -0.10471    0.46701
 57 O    -0.96160   -0.03335   -0.08099
 58 O     0.96160   -0.03335   -0.08099
 59 O    -0.00000    0.01082   -0.58239
 60 O     0.00000   -0.00118   -0.00670
 61 Sn   -0.00000    0.01524    0.00272
 62 Sn    0.00000   -0.01413    0.00192
 63 O    -0.00309   -0.00297    0.00251
 64 O     0.00309   -0.00297    0.00251
 65 O    -0.00000    0.00933    0.02389
 66 O    -0.00000    0.01307   -0.00926
 67 Sn    0.00000   -0.00392    0.03909
 68 Sn    0.00000   -0.02511    0.03688
 69 O     0.01585    0.01111   -0.03103
 70 O    -0.01585    0.01111   -0.03103
 71 O     0.00000   -0.00804   -0.03167
 72 N     0.00000   -0.04170   -0.05929
 73 N     0.00000   -0.02309    0.03590
 74 O    -0.00000    0.04286   -0.00698
 75 O    -0.00000    0.05383    0.02247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.919105   25.406817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.453896   26.413134    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.999720   27.466688    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.911535   24.457248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:01  -4.89   +inf  -458.068323    2      1      
iter:   2  22:52:51  -4.87  -3.58  -458.092813    4      1      
iter:   3  22:54:42  -5.12  -3.31  -458.074526    4      1      
iter:   4  22:56:32  -5.57  -3.88  -458.073190    3      1      
iter:   5  22:58:22  -5.72  -4.17  -458.072332    3      1      
iter:   6  23:00:12  -6.11  -4.57  -458.072499    2      1      
iter:   7  23:02:02  -6.34  -4.62  -458.072263    3      1      
iter:   8  23:03:52  -6.40  -4.87  -458.072335    3      1      
iter:   9  23:05:42  -6.85  -4.91  -458.072249    2      1      
iter:  10  23:07:30  -7.47  -4.96  -458.072334    2      1      

Converged after 10 iterations.

Dipole moment: (-61.808973, -42.646084, -0.735124) |e|*Ang

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

Kinetic:       +815.663705
Potential:     -770.959740
External:        +0.000000
XC:            -522.370139
Entropy (-ST):   -0.559947
Local:          +19.873813
--------------------------
Free energy:   -458.352307
Extrapolated:  -458.072334

Fermi level: -7.12944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24070    0.16725
  0   322     -7.23979    0.16687
  0   323     -7.12548    0.10891
  0   324     -6.98179    0.04132

  1   321     -7.25325    0.34455
  1   322     -7.24351    0.33680
  1   323     -7.12524    0.21756
  1   324     -6.64631    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.34049
  1 Sn   -0.00000    0.00137   -2.22466
  2 Sn   -0.00000    0.01375    1.64835
  3 O    -2.39015   -0.00029   -0.77497
  4 O     2.39015   -0.00029   -0.77497
  5 O     0.00000   -0.01515   -0.16754
  6 O     0.00000   -0.01473    0.13482
  7 Sn    0.00000   -0.00257    0.95773
  8 Sn   -0.00000    0.13665    0.51177
  9 O    -0.91687    0.01608   -0.03833
 10 O     0.91687    0.01608   -0.03833
 11 O    -0.00000    0.01876   -0.56924
 12 O    -0.00000    0.00446    0.00971
 13 Sn    0.00000   -0.00261    0.00593
 14 Sn   -0.00000    0.00263    0.01654
 15 O     0.00295    0.00580   -0.00512
 16 O    -0.00295    0.00580   -0.00512
 17 O    -0.00000    0.00228    0.00624
 18 O     0.00000   -0.00399   -0.01591
 19 Sn   -0.00000    0.02795    0.08342
 20 Sn   -0.00000    0.05607   -0.17766
 21 O    -0.04118    0.05144    0.05458
 22 O     0.04118    0.05144    0.05458
 23 O    -0.00000    0.00846   -0.03629
 24 O    -0.00000    0.00003    1.29737
 25 Sn    0.00000   -0.00596   -2.17800
 26 Sn    0.00000   -0.00052    1.62352
 27 O    -2.41234   -0.02533   -0.79495
 28 O     2.41234   -0.02533   -0.79495
 29 O    -0.00000    0.00140   -0.23118
 30 O    -0.00000    0.00166    0.16144
 31 Sn   -0.00000    0.02284    0.98954
 32 Sn    0.00000   -0.02212    0.67303
 33 O    -0.95446    0.03097   -0.09365
 34 O     0.95446    0.03097   -0.09365
 35 O    -0.00000    0.00869   -0.56883
 36 O     0.00000   -0.00339   -0.01221
 37 Sn   -0.00000    0.00487   -0.00338
 38 Sn   -0.00000    0.02099   -0.00244
 39 O     0.00923   -0.00485    0.00125
 40 O    -0.00923   -0.00485    0.00125
 41 O     0.00000   -0.01423    0.02443
 42 O     0.00000   -0.01347   -0.00664
 43 Sn    0.00000   -0.00514    0.04160
 44 Sn   -0.00000    0.01929   -0.03454
 45 O    -0.05082   -0.04540    0.03333
 46 O     0.05082   -0.04540    0.03333
 47 O     0.00000   -0.00422   -0.01617
 48 O     0.00000   -0.00173    1.34137
 49 Sn   -0.00000    0.00461   -2.17963
 50 Sn    0.00000   -0.01338    1.64685
 51 O    -2.41214    0.02552   -0.79462
 52 O     2.41214    0.02552   -0.79462
 53 O    -0.00000    0.01440   -0.16391
 54 O    -0.00000    0.01241    0.13429
 55 Sn    0.00000   -0.02194    0.99287
 56 Sn    0.00000   -0.10475    0.46650
 57 O    -0.96186   -0.03339   -0.08103
 58 O     0.96186   -0.03339   -0.08103
 59 O    -0.00000    0.01083   -0.58250
 60 O     0.00000   -0.00116   -0.00640
 61 Sn   -0.00000    0.01563    0.00255
 62 Sn    0.00000   -0.01418    0.00173
 63 O    -0.00328   -0.00300    0.00256
 64 O     0.00328   -0.00300    0.00256
 65 O    -0.00000    0.00922    0.02418
 66 O    -0.00000    0.01302   -0.00984
 67 Sn    0.00000   -0.00353    0.03982
 68 Sn    0.00000   -0.02477    0.03848
 69 O     0.01651    0.01115   -0.03093
 70 O    -0.01651    0.01115   -0.03093
 71 O     0.00000   -0.00770   -0.03165
 72 N    -0.00000    0.00339    0.06039
 73 N     0.00000   -0.07529   -0.06117
 74 O    -0.00000    0.02792   -0.02028
 75 O    -0.00000    0.05317    0.02441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.917993   25.406173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.452356   26.413088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.000261   27.466281    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.912931   24.457881    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:19:24  -4.66   +inf  -458.065943    3      1      
iter:   2  23:21:14  -4.45  -3.43  -458.114605    4      1      
iter:   3  23:23:03  -4.66  -3.08  -458.075214    4      1      
iter:   4  23:24:52  -5.26  -3.85  -458.073380    3      1      
iter:   5  23:26:42  -5.63  -4.20  -458.072658    3      1      
iter:   6  23:28:32  -5.98  -4.60  -458.072347    3      1      
iter:   7  23:30:22  -6.38  -4.73  -458.072404    3      1      
iter:   8  23:32:12  -6.81  -4.91  -458.072455    2      1      
iter:   9  23:34:01  -7.04  -5.04  -458.072378    3      1      
iter:  10  23:35:50  -7.82  -5.11  -458.072462    2      1      

Converged after 10 iterations.

Dipole moment: (-61.809003, -42.645774, -0.736432) |e|*Ang

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

Kinetic:       +815.548865
Potential:     -770.872408
External:        +0.000000
XC:            -522.341127
Entropy (-ST):   -0.559950
Local:          +19.872183
--------------------------
Free energy:   -458.352438
Extrapolated:  -458.072462

Fermi level: -7.13050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24184    0.16728
  0   322     -7.24086    0.16687
  0   323     -7.12651    0.10890
  0   324     -6.98283    0.04132

  1   321     -7.25432    0.34455
  1   322     -7.24465    0.33686
  1   323     -7.12627    0.21752
  1   324     -6.64735    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34076
  1 Sn   -0.00000    0.00136   -2.22405
  2 Sn   -0.00000    0.01375    1.64789
  3 O    -2.39023   -0.00029   -0.77475
  4 O     2.39023   -0.00029   -0.77475
  5 O     0.00000   -0.01514   -0.16750
  6 O     0.00000   -0.01473    0.13488
  7 Sn    0.00000   -0.00257    0.95776
  8 Sn   -0.00000    0.13665    0.51181
  9 O    -0.91685    0.01608   -0.03839
 10 O     0.91685    0.01608   -0.03839
 11 O    -0.00000    0.01876   -0.56933
 12 O    -0.00000    0.00446    0.00958
 13 Sn    0.00000   -0.00258    0.00591
 14 Sn   -0.00000    0.00263    0.01676
 15 O     0.00301    0.00579   -0.00523
 16 O    -0.00301    0.00579   -0.00523
 17 O    -0.00000    0.00229    0.00625
 18 O     0.00000   -0.00395   -0.01580
 19 Sn   -0.00000    0.02797    0.08232
 20 Sn   -0.00000    0.05553   -0.17927
 21 O    -0.04111    0.05140    0.05368
 22 O     0.04111    0.05140    0.05368
 23 O    -0.00000    0.00844   -0.03778
 24 O    -0.00000    0.00004    1.29764
 25 Sn    0.00000   -0.00597   -2.17739
 26 Sn    0.00000   -0.00052    1.62305
 27 O    -2.41243   -0.02534   -0.79473
 28 O     2.41243   -0.02534   -0.79473
 29 O    -0.00000    0.00140   -0.23113
 30 O    -0.00000    0.00166    0.16151
 31 Sn   -0.00000    0.02284    0.98957
 32 Sn    0.00000   -0.02212    0.67307
 33 O    -0.95443    0.03096   -0.09371
 34 O     0.95443    0.03096   -0.09371
 35 O    -0.00000    0.00869   -0.56893
 36 O     0.00000   -0.00338   -0.01234
 37 Sn   -0.00000    0.00492   -0.00334
 38 Sn   -0.00000    0.02098   -0.00227
 39 O     0.00928   -0.00485    0.00111
 40 O    -0.00928   -0.00485    0.00111
 41 O     0.00000   -0.01422    0.02433
 42 O     0.00000   -0.01351   -0.00665
 43 Sn    0.00000   -0.00486    0.04047
 44 Sn   -0.00000    0.02001   -0.02849
 45 O    -0.05209   -0.04396    0.03366
 46 O     0.05209   -0.04396    0.03366
 47 O     0.00000   -0.00404   -0.01729
 48 O     0.00000   -0.00172    1.34164
 49 Sn   -0.00000    0.00462   -2.17902
 50 Sn    0.00000   -0.01338    1.64639
 51 O    -2.41223    0.02553   -0.79439
 52 O     2.41223    0.02553   -0.79439
 53 O    -0.00000    0.01439   -0.16387
 54 O    -0.00000    0.01241    0.13435
 55 Sn    0.00000   -0.02195    0.99289
 56 Sn    0.00000   -0.10474    0.46655
 57 O    -0.96184   -0.03338   -0.08110
 58 O     0.96184   -0.03338   -0.08110
 59 O    -0.00000    0.01083   -0.58258
 60 O     0.00000   -0.00116   -0.00652
 61 Sn   -0.00000    0.01555    0.00251
 62 Sn    0.00000   -0.01415    0.00185
 63 O    -0.00323   -0.00299    0.00242
 64 O     0.00323   -0.00299    0.00242
 65 O    -0.00000    0.00920    0.02412
 66 O    -0.00000    0.01300   -0.00986
 67 Sn    0.00000   -0.00380    0.03964
 68 Sn    0.00000   -0.02473    0.03772
 69 O     0.01644    0.01079   -0.03167
 70 O    -0.01644    0.01079   -0.03167
 71 O     0.00000   -0.00784   -0.03253
 72 N    -0.00000    0.01535    0.12730
 73 N     0.00000   -0.08164   -0.09843
 74 O    -0.00000    0.00561   -0.04169
 75 O    -0.00000    0.05322    0.01749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.915275   25.407249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.446625   26.410873    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001479   27.464229    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.917603   24.459824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:32  -3.63   +inf  -458.072873    4      1      
iter:   2  23:47:22  -4.32  -3.60  -458.075433    3      1      
iter:   3  23:49:12  -4.76  -3.60  -458.072008    3      1      
iter:   4  23:51:03  -4.86  -3.91  -458.074547    3      1      
iter:   5  23:52:53  -5.07  -3.89  -458.071592    3      1      
iter:   6  23:54:43  -5.56  -4.15  -458.072091    3      1      
iter:   7  23:56:33  -5.78  -4.28  -458.071800    3      1      
iter:   8  23:58:23  -5.53  -4.43  -458.071753    3      1      
iter:   9  00:00:13  -5.80  -4.46  -458.071998    3      1      
iter:  10  00:02:03  -6.29  -4.59  -458.071789    2      1      
iter:  11  00:03:53  -6.68  -4.67  -458.071982    2      1      
iter:  12  00:05:42  -7.42  -4.83  -458.071886    2      1      

Converged after 12 iterations.

Dipole moment: (-61.809164, -42.645973, -0.748527) |e|*Ang

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

Kinetic:       +815.768836
Potential:     -771.059146
External:        +0.000000
XC:            -522.375893
Entropy (-ST):   -0.560033
Local:          +19.874334
--------------------------
Free energy:   -458.351902
Extrapolated:  -458.071886

Fermi level: -7.14024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25211    0.16750
  0   322     -7.25059    0.16687
  0   323     -7.13602    0.10877
  0   324     -6.99249    0.04129

  1   321     -7.26401    0.34452
  1   322     -7.25491    0.33729
  1   323     -7.13578    0.21726
  1   324     -6.65702    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.34160
  1 Sn   -0.00000    0.00137   -2.22388
  2 Sn   -0.00000    0.01375    1.64893
  3 O    -2.39051   -0.00029   -0.77443
  4 O     2.39051   -0.00029   -0.77443
  5 O     0.00000   -0.01514   -0.16724
  6 O     0.00000   -0.01473    0.13504
  7 Sn    0.00000   -0.00257    0.95778
  8 Sn   -0.00000    0.13662    0.51139
  9 O    -0.91685    0.01608   -0.03813
 10 O     0.91685    0.01608   -0.03813
 11 O    -0.00000    0.01879   -0.56911
 12 O    -0.00000    0.00447    0.00996
 13 Sn    0.00000   -0.00257    0.00590
 14 Sn   -0.00000    0.00255    0.01723
 15 O     0.00302    0.00578   -0.00499
 16 O    -0.00302    0.00578   -0.00499
 17 O    -0.00000    0.00245    0.00710
 18 O     0.00000   -0.00367   -0.01488
 19 Sn   -0.00000    0.02845    0.07890
 20 Sn   -0.00000    0.05330   -0.18694
 21 O    -0.04092    0.05158    0.05257
 22 O     0.04092    0.05158    0.05257
 23 O    -0.00000    0.00866   -0.04241
 24 O    -0.00000    0.00003    1.29847
 25 Sn    0.00000   -0.00597   -2.17722
 26 Sn    0.00000   -0.00052    1.62410
 27 O    -2.41270   -0.02534   -0.79441
 28 O     2.41270   -0.02534   -0.79441
 29 O    -0.00000    0.00140   -0.23085
 30 O    -0.00000    0.00166    0.16168
 31 Sn   -0.00000    0.02284    0.98954
 32 Sn    0.00000   -0.02211    0.67267
 33 O    -0.95444    0.03098   -0.09344
 34 O     0.95444    0.03098   -0.09344
 35 O    -0.00000    0.00868   -0.56869
 36 O     0.00000   -0.00337   -0.01189
 37 Sn   -0.00000    0.00493   -0.00364
 38 Sn   -0.00000    0.02101   -0.00207
 39 O     0.00928   -0.00480    0.00138
 40 O    -0.00928   -0.00480    0.00138
 41 O     0.00000   -0.01425    0.02502
 42 O     0.00000   -0.01377   -0.00597
 43 Sn    0.00000   -0.00505    0.03671
 44 Sn   -0.00000    0.01937   -0.00081
 45 O    -0.05580   -0.04096    0.03670
 46 O     0.05580   -0.04096    0.03670
 47 O     0.00000   -0.00429   -0.02086
 48 O     0.00000   -0.00169    1.34249
 49 Sn   -0.00000    0.00462   -2.17884
 50 Sn    0.00000   -0.01338    1.64742
 51 O    -2.41251    0.02553   -0.79407
 52 O     2.41251    0.02553   -0.79407
 53 O    -0.00000    0.01439   -0.16361
 54 O    -0.00000    0.01240    0.13451
 55 Sn    0.00000   -0.02195    0.99288
 56 Sn    0.00000   -0.10473    0.46611
 57 O    -0.96183   -0.03340   -0.08083
 58 O     0.96183   -0.03340   -0.08083
 59 O    -0.00000    0.01081   -0.58236
 60 O     0.00000   -0.00117   -0.00619
 61 Sn   -0.00000    0.01556    0.00246
 62 Sn    0.00000   -0.01411    0.00200
 63 O    -0.00322   -0.00304    0.00272
 64 O     0.00322   -0.00304    0.00272
 65 O    -0.00000    0.00905    0.02462
 66 O    -0.00000    0.01289   -0.00928
 67 Sn    0.00000   -0.00372    0.03851
 68 Sn    0.00000   -0.02438    0.03359
 69 O     0.01702    0.01028   -0.03332
 70 O    -0.01702    0.01028   -0.03332
 71 O     0.00000   -0.00793   -0.03542
 72 N     0.00000   -0.23109   -0.29286
 73 N    -0.00000    0.30375    0.47434
 74 O     0.00000   -0.12745   -0.25597
 75 O    -0.00000    0.01529   -0.02298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.908844   25.404546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.443841   26.414681    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001127   27.458232    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.923385   24.461850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:34  -3.30   +inf  -458.082757    4      1      
iter:   2  00:16:23  -3.69  -3.07  -458.147787    4      1      
iter:   3  00:18:13  -4.13  -2.91  -458.087175    4      1      
iter:   4  00:20:03  -4.30  -3.28  -458.077292    3      1      
iter:   5  00:21:53  -4.15  -3.67  -458.070095    3      1      
iter:   6  00:23:43  -4.82  -3.59  -458.073447    3      1      
iter:   7  00:25:33  -5.22  -3.92  -458.071856    3      1      
iter:   8  00:27:22  -4.98  -4.02  -458.071543    3      1      
iter:   9  00:29:12  -4.83  -4.18  -458.072055    3      1      
iter:  10  00:31:02  -5.57  -4.38  -458.072054    3      1      
iter:  11  00:32:52  -5.79  -4.56  -458.071651    2      1      
iter:  12  00:34:41  -6.35  -4.66  -458.071740    2      1      
iter:  13  00:36:31  -6.59  -4.74  -458.071790    2      1      
iter:  14  00:38:20  -6.78  -4.91  -458.071643    2      1      
iter:  15  00:40:10  -7.08  -4.89  -458.071917    2      1      
iter:  16  00:42:00  -7.10  -5.03  -458.071838    2      1      
iter:  17  00:43:50  -7.65  -5.24  -458.071860    2      1      

Converged after 17 iterations.

Dipole moment: (-61.809118, -42.646318, -0.727636) |e|*Ang

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

Kinetic:       +815.333313
Potential:     -770.692621
External:        +0.000000
XC:            -522.311688
Entropy (-ST):   -0.559723
Local:          +19.878997
--------------------------
Free energy:   -458.351721
Extrapolated:  -458.071860

Fermi level: -7.12299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23459    0.16739
  0   322     -7.23362    0.16698
  0   323     -7.11864    0.10869
  0   324     -6.97557    0.04140

  1   321     -7.24701    0.34471
  1   322     -7.23739    0.33707
  1   323     -7.11840    0.21712
  1   324     -6.64009    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34082
  1 Sn   -0.00000    0.00137   -2.22404
  2 Sn   -0.00000    0.01375    1.64887
  3 O    -2.39058   -0.00029   -0.77441
  4 O     2.39058   -0.00029   -0.77441
  5 O     0.00000   -0.01514   -0.16704
  6 O     0.00000   -0.01473    0.13513
  7 Sn    0.00000   -0.00257    0.95778
  8 Sn   -0.00000    0.13664    0.51145
  9 O    -0.91683    0.01607   -0.03811
 10 O     0.91683    0.01607   -0.03811
 11 O    -0.00000    0.01877   -0.56904
 12 O    -0.00000    0.00445    0.00999
 13 Sn    0.00000   -0.00240    0.00577
 14 Sn   -0.00000    0.00261    0.01716
 15 O     0.00304    0.00569   -0.00504
 16 O    -0.00304    0.00569   -0.00504
 17 O    -0.00000    0.00253    0.00684
 18 O     0.00000   -0.00335   -0.01529
 19 Sn   -0.00000    0.02814    0.08189
 20 Sn   -0.00000    0.05070   -0.17860
 21 O    -0.04097    0.05105    0.05187
 22 O     0.04097    0.05105    0.05187
 23 O    -0.00000    0.00882   -0.04045
 24 O    -0.00000    0.00003    1.29770
 25 Sn    0.00000   -0.00597   -2.17738
 26 Sn    0.00000   -0.00052    1.62403
 27 O    -2.41277   -0.02534   -0.79439
 28 O     2.41277   -0.02534   -0.79439
 29 O    -0.00000    0.00140   -0.23066
 30 O    -0.00000    0.00166    0.16175
 31 Sn   -0.00000    0.02283    0.98958
 32 Sn    0.00000   -0.02212    0.67273
 33 O    -0.95442    0.03098   -0.09342
 34 O     0.95442    0.03098   -0.09342
 35 O    -0.00000    0.00870   -0.56860
 36 O     0.00000   -0.00336   -0.01177
 37 Sn   -0.00000    0.00487   -0.00380
 38 Sn   -0.00000    0.02093   -0.00241
 39 O     0.00933   -0.00476    0.00139
 40 O    -0.00933   -0.00476    0.00139
 41 O     0.00000   -0.01391    0.02493
 42 O     0.00000   -0.01359   -0.00638
 43 Sn    0.00000   -0.00524    0.03795
 44 Sn   -0.00000    0.01820    0.02402
 45 O    -0.05690   -0.03792    0.03718
 46 O     0.05690   -0.03792    0.03718
 47 O     0.00000   -0.00360   -0.01873
 48 O     0.00000   -0.00171    1.34171
 49 Sn   -0.00000    0.00461   -2.17901
 50 Sn    0.00000   -0.01338    1.64736
 51 O    -2.41258    0.02553   -0.79406
 52 O     2.41258    0.02553   -0.79406
 53 O    -0.00000    0.01439   -0.16341
 54 O    -0.00000    0.01240    0.13460
 55 Sn    0.00000   -0.02194    0.99290
 56 Sn    0.00000   -0.10473    0.46615
 57 O    -0.96182   -0.03339   -0.08080
 58 O     0.96182   -0.03339   -0.08080
 59 O    -0.00000    0.01081   -0.58228
 60 O     0.00000   -0.00117   -0.00608
 61 Sn   -0.00000    0.01545    0.00208
 62 Sn    0.00000   -0.01409    0.00159
 63 O    -0.00320   -0.00300    0.00274
 64 O     0.00320   -0.00300    0.00274
 65 O    -0.00000    0.00869    0.02458
 66 O    -0.00000    0.01238   -0.00974
 67 Sn    0.00000   -0.00342    0.04006
 68 Sn    0.00000   -0.02196    0.03846
 69 O     0.01731    0.01021   -0.03417
 70 O    -0.01731    0.01021   -0.03417
 71 O     0.00000   -0.00854   -0.03411
 72 N    -0.00000    0.05200    0.39822
 73 N     0.00000   -0.26476   -0.70159
 74 O    -0.00000    0.09611    0.22992
 75 O     0.00000   -0.03470   -0.03933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.907467   25.406533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.442364   26.411094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001449   27.458175    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.924075   24.461759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:47:40  -3.97   +inf  -458.083895    2      1      
iter:   2  00:49:30  -4.42  -3.41  -458.069178    4      1      
iter:   3  00:51:21  -4.84  -3.21  -458.075074    4      1      
iter:   4  00:53:11  -4.93  -3.80  -458.074302    2      1      
iter:   5  00:55:01  -4.90  -3.93  -458.073043    3      1      
iter:   6  00:56:50  -5.36  -3.99  -458.073806    3      1      
iter:   7  00:58:40  -5.53  -4.25  -458.073667    3      1      
iter:   8  01:00:31  -5.46  -4.40  -458.073410    3      1      
iter:   9  01:02:20  -5.68  -4.43  -458.073529    3      1      
iter:  10  01:04:10  -5.99  -4.57  -458.073532    2      1      
iter:  11  01:06:01  -6.40  -4.74  -458.073664    2      1      
iter:  12  01:07:51  -6.99  -4.78  -458.073636    2      1      
iter:  13  01:09:41  -7.19  -4.87  -458.073481    3      1      
iter:  14  01:11:31  -7.29  -4.94  -458.073610    2      1      
iter:  15  01:13:20  -7.63  -5.13  -458.073551    2      1      

Converged after 15 iterations.

Dipole moment: (-61.809220, -42.646358, -0.741092) |e|*Ang

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

Kinetic:       +815.637278
Potential:     -770.940064
External:        +0.000000
XC:            -522.365229
Entropy (-ST):   -0.559903
Local:          +19.874416
--------------------------
Free energy:   -458.353502
Extrapolated:  -458.073551

Fermi level: -7.13464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24661    0.16754
  0   322     -7.24526    0.16698
  0   323     -7.13026    0.10868
  0   324     -6.98687    0.04128

  1   321     -7.25863    0.34469
  1   322     -7.24940    0.33736
  1   323     -7.13001    0.21708
  1   324     -6.65138    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34055
  1 Sn   -0.00000    0.00137   -2.22514
  2 Sn   -0.00000    0.01375    1.64682
  3 O    -2.39061   -0.00029   -0.77499
  4 O     2.39061   -0.00029   -0.77499
  5 O     0.00000   -0.01514   -0.16702
  6 O     0.00000   -0.01473    0.13540
  7 Sn    0.00000   -0.00257    0.95740
  8 Sn   -0.00000    0.13664    0.51132
  9 O    -0.91682    0.01608   -0.03801
 10 O     0.91682    0.01608   -0.03801
 11 O    -0.00000    0.01877   -0.56884
 12 O    -0.00000    0.00447    0.01012
 13 Sn    0.00000   -0.00246    0.00579
 14 Sn   -0.00000    0.00257    0.01715
 15 O     0.00313    0.00571   -0.00500
 16 O    -0.00313    0.00571   -0.00500
 17 O    -0.00000    0.00259    0.00686
 18 O     0.00000   -0.00328   -0.01538
 19 Sn   -0.00000    0.02833    0.08335
 20 Sn   -0.00000    0.04994   -0.18008
 21 O    -0.04092    0.05118    0.05306
 22 O     0.04092    0.05118    0.05306
 23 O    -0.00000    0.00955   -0.03909
 24 O    -0.00000    0.00003    1.29743
 25 Sn    0.00000   -0.00597   -2.17848
 26 Sn    0.00000   -0.00052    1.62198
 27 O    -2.41281   -0.02533   -0.79496
 28 O     2.41281   -0.02533   -0.79496
 29 O    -0.00000    0.00140   -0.23064
 30 O    -0.00000    0.00166    0.16203
 31 Sn   -0.00000    0.02283    0.98920
 32 Sn    0.00000   -0.02212    0.67257
 33 O    -0.95441    0.03097   -0.09332
 34 O     0.95441    0.03097   -0.09332
 35 O    -0.00000    0.00869   -0.56840
 36 O     0.00000   -0.00336   -0.01174
 37 Sn   -0.00000    0.00483   -0.00388
 38 Sn   -0.00000    0.02097   -0.00248
 39 O     0.00943   -0.00475    0.00143
 40 O    -0.00943   -0.00475    0.00143
 41 O     0.00000   -0.01407    0.02508
 42 O     0.00000   -0.01381   -0.00625
 43 Sn    0.00000   -0.00520    0.04038
 44 Sn   -0.00000    0.01904    0.02509
 45 O    -0.05795   -0.03800    0.04011
 46 O     0.05795   -0.03800    0.04011
 47 O     0.00000   -0.00488   -0.01819
 48 O     0.00000   -0.00171    1.34144
 49 Sn   -0.00000    0.00462   -2.18010
 50 Sn    0.00000   -0.01338    1.64532
 51 O    -2.41261    0.02553   -0.79463
 52 O     2.41261    0.02553   -0.79463
 53 O    -0.00000    0.01440   -0.16338
 54 O    -0.00000    0.01241    0.13487
 55 Sn    0.00000   -0.02194    0.99254
 56 Sn    0.00000   -0.10474    0.46603
 57 O    -0.96181   -0.03339   -0.08072
 58 O     0.96181   -0.03339   -0.08072
 59 O    -0.00000    0.01082   -0.58209
 60 O     0.00000   -0.00118   -0.00606
 61 Sn   -0.00000    0.01556    0.00230
 62 Sn    0.00000   -0.01410    0.00158
 63 O    -0.00312   -0.00302    0.00278
 64 O     0.00312   -0.00302    0.00278
 65 O    -0.00000    0.00876    0.02442
 66 O    -0.00000    0.01251   -0.00978
 67 Sn    0.00000   -0.00348    0.04186
 68 Sn    0.00000   -0.02275    0.04036
 69 O     0.01790    0.01056   -0.03415
 70 O    -0.01790    0.01056   -0.03415
 71 O     0.00000   -0.00797   -0.03339
 72 N     0.00000   -0.17439   -0.06967
 73 N    -0.00000    0.07902    0.00061
 74 O     0.00000   -0.02937   -0.01871
 75 O     0.00000   -0.04312   -0.04496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.904697   25.406723    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.444068   26.408986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001369   27.458536    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.922786   24.460547    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:17:12  -4.16   +inf  -458.075435    3      1      
iter:   2  01:19:02  -4.80  -3.94  -458.072339    3      1      
iter:   3  01:20:52  -5.19  -3.92  -458.075025    3      1      
iter:   4  01:22:43  -5.52  -4.18  -458.074138    3      1      
iter:   5  01:24:33  -5.66  -4.40  -458.074368    3      1      
iter:   6  01:26:23  -5.88  -4.51  -458.074165    3      1      
iter:   7  01:28:13  -6.10  -4.72  -458.074113    3      1      
iter:   8  01:30:02  -6.40  -4.85  -458.074095    3      1      
iter:   9  01:31:50  -6.73  -4.89  -458.073989    3      1      
iter:  10  01:33:40  -7.35  -5.05  -458.074100    2      1      
iter:  11  01:35:29  -7.48  -5.10  -458.074027    2      1      

Converged after 11 iterations.

Dipole moment: (-61.809162, -42.646511, -0.742680) |e|*Ang

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

Kinetic:       +815.525872
Potential:     -770.851797
External:        +0.000000
XC:            -522.341025
Entropy (-ST):   -0.559961
Local:          +19.872904
--------------------------
Free energy:   -458.354007
Extrapolated:  -458.074027

Fermi level: -7.13581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24788    0.16758
  0   322     -7.24631    0.16694
  0   323     -7.13138    0.10866
  0   324     -6.98816    0.04133

  1   321     -7.25969    0.34460
  1   322     -7.25067    0.33745
  1   323     -7.13114    0.21704
  1   324     -6.65272    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34052
  1 Sn   -0.00000    0.00137   -2.22474
  2 Sn   -0.00000    0.01375    1.64783
  3 O    -2.39002   -0.00029   -0.77432
  4 O     2.39002   -0.00029   -0.77432
  5 O     0.00000   -0.01514   -0.16700
  6 O     0.00000   -0.01473    0.13523
  7 Sn    0.00000   -0.00257    0.95769
  8 Sn   -0.00000    0.13664    0.51160
  9 O    -0.91682    0.01608   -0.03812
 10 O     0.91682    0.01608   -0.03812
 11 O    -0.00000    0.01877   -0.56902
 12 O    -0.00000    0.00447    0.00999
 13 Sn    0.00000   -0.00255    0.00569
 14 Sn   -0.00000    0.00258    0.01691
 15 O     0.00302    0.00572   -0.00501
 16 O    -0.00302    0.00572   -0.00501
 17 O    -0.00000    0.00259    0.00667
 18 O     0.00000   -0.00338   -0.01581
 19 Sn   -0.00000    0.02832    0.08403
 20 Sn   -0.00000    0.05035   -0.17584
 21 O    -0.04078    0.05130    0.05288
 22 O     0.04078    0.05130    0.05288
 23 O    -0.00000    0.00967   -0.03687
 24 O    -0.00000    0.00003    1.29741
 25 Sn    0.00000   -0.00597   -2.17808
 26 Sn    0.00000   -0.00052    1.62299
 27 O    -2.41222   -0.02534   -0.79429
 28 O     2.41222   -0.02534   -0.79429
 29 O    -0.00000    0.00140   -0.23062
 30 O    -0.00000    0.00166    0.16186
 31 Sn   -0.00000    0.02283    0.98950
 32 Sn    0.00000   -0.02212    0.67286
 33 O    -0.95442    0.03097   -0.09342
 34 O     0.95442    0.03097   -0.09342
 35 O    -0.00000    0.00869   -0.56859
 36 O     0.00000   -0.00337   -0.01185
 37 Sn   -0.00000    0.00485   -0.00389
 38 Sn   -0.00000    0.02097   -0.00265
 39 O     0.00933   -0.00475    0.00144
 40 O    -0.00933   -0.00475    0.00144
 41 O     0.00000   -0.01412    0.02503
 42 O     0.00000   -0.01371   -0.00660
 43 Sn    0.00000   -0.00544    0.04149
 44 Sn   -0.00000    0.01825    0.00859
 45 O    -0.05634   -0.04040    0.03885
 46 O     0.05634   -0.04040    0.03885
 47 O     0.00000   -0.00489   -0.01693
 48 O     0.00000   -0.00172    1.34141
 49 Sn   -0.00000    0.00462   -2.17971
 50 Sn    0.00000   -0.01338    1.64633
 51 O    -2.41202    0.02553   -0.79396
 52 O     2.41202    0.02553   -0.79396
 53 O    -0.00000    0.01439   -0.16337
 54 O    -0.00000    0.01240    0.13470
 55 Sn    0.00000   -0.02194    0.99283
 56 Sn    0.00000   -0.10474    0.46634
 57 O    -0.96181   -0.03339   -0.08082
 58 O     0.96181   -0.03339   -0.08082
 59 O    -0.00000    0.01082   -0.58227
 60 O     0.00000   -0.00119   -0.00617
 61 Sn   -0.00000    0.01563    0.00210
 62 Sn    0.00000   -0.01410    0.00140
 63 O    -0.00323   -0.00304    0.00274
 64 O     0.00323   -0.00304    0.00274
 65 O    -0.00000    0.00883    0.02426
 66 O    -0.00000    0.01255   -0.01016
 67 Sn    0.00000   -0.00336    0.04135
 68 Sn    0.00000   -0.02291    0.04094
 69 O     0.01877    0.01173   -0.03518
 70 O    -0.01877    0.01173   -0.03518
 71 O     0.00000   -0.00795   -0.03235
 72 N     0.00000   -0.14538   -0.08807
 73 N    -0.00000    0.07170    0.12508
 74 O     0.00000   -0.06043   -0.12624
 75 O     0.00000   -0.04338   -0.03195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.897516   25.407175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.444081   26.405858    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001423   27.455862    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.923171   24.459486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:44:49  -3.75   +inf  -458.076289    3      1      
iter:   2  01:46:39  -4.46  -3.98  -458.072580    3      1      
iter:   3  01:48:29  -4.89  -3.87  -458.075625    3      1      
iter:   4  01:50:20  -5.19  -4.20  -458.074140    3      1      
iter:   5  01:52:10  -5.22  -4.29  -458.074881    3      1      
iter:   6  01:54:00  -5.66  -4.58  -458.074669    2      1      
iter:   7  01:55:50  -6.00  -4.80  -458.074656    2      1      
iter:   8  01:57:40  -6.10  -4.96  -458.074651    3      1      
iter:   9  01:59:30  -6.57  -5.04  -458.074613    2      1      
iter:  10  02:01:20  -6.88  -5.14  -458.074569    2      1      
iter:  11  02:03:10  -7.49  -5.21  -458.074701    2      1      

Converged after 11 iterations.

Dipole moment: (-61.809110, -42.645671, -0.744750) |e|*Ang

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

Kinetic:       +815.507592
Potential:     -770.845765
External:        +0.000000
XC:            -522.331819
Entropy (-ST):   -0.559836
Local:          +19.875209
--------------------------
Free energy:   -458.354618
Extrapolated:  -458.074701

Fermi level: -7.13719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24926    0.16758
  0   322     -7.24770    0.16694
  0   323     -7.13262    0.10857
  0   324     -6.98977    0.04140

  1   321     -7.26108    0.34462
  1   322     -7.25205    0.33745
  1   323     -7.13238    0.21688
  1   324     -6.65435    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34083
  1 Sn   -0.00000    0.00137   -2.22459
  2 Sn   -0.00000    0.01375    1.64807
  3 O    -2.38999   -0.00029   -0.77401
  4 O     2.38999   -0.00029   -0.77401
  5 O     0.00000   -0.01514   -0.16677
  6 O     0.00000   -0.01473    0.13534
  7 Sn    0.00000   -0.00257    0.95781
  8 Sn   -0.00000    0.13663    0.51170
  9 O    -0.91679    0.01608   -0.03808
 10 O     0.91679    0.01608   -0.03808
 11 O    -0.00000    0.01878   -0.56910
 12 O    -0.00000    0.00447    0.00982
 13 Sn    0.00000   -0.00256    0.00608
 14 Sn   -0.00000    0.00255    0.01719
 15 O     0.00301    0.00572   -0.00515
 16 O    -0.00301    0.00572   -0.00515
 17 O    -0.00000    0.00264    0.00628
 18 O     0.00000   -0.00336   -0.01601
 19 Sn   -0.00000    0.02805    0.08230
 20 Sn   -0.00000    0.05062   -0.17587
 21 O    -0.04025    0.05082    0.05141
 22 O     0.04025    0.05082    0.05141
 23 O    -0.00000    0.01001   -0.03864
 24 O    -0.00000    0.00003    1.29771
 25 Sn    0.00000   -0.00597   -2.17793
 26 Sn    0.00000   -0.00052    1.62324
 27 O    -2.41218   -0.02533   -0.79398
 28 O     2.41218   -0.02533   -0.79398
 29 O    -0.00000    0.00140   -0.23039
 30 O    -0.00000    0.00166    0.16198
 31 Sn   -0.00000    0.02283    0.98961
 32 Sn    0.00000   -0.02212    0.67294
 33 O    -0.95438    0.03098   -0.09338
 34 O     0.95438    0.03098   -0.09338
 35 O    -0.00000    0.00868   -0.56866
 36 O     0.00000   -0.00337   -0.01200
 37 Sn   -0.00000    0.00475   -0.00358
 38 Sn   -0.00000    0.02099   -0.00239
 39 O     0.00933   -0.00474    0.00131
 40 O    -0.00933   -0.00474    0.00131
 41 O     0.00000   -0.01415    0.02479
 42 O     0.00000   -0.01375   -0.00683
 43 Sn    0.00000   -0.00522    0.04064
 44 Sn   -0.00000    0.01772   -0.00484
 45 O    -0.05619   -0.04061    0.03923
 46 O     0.05619   -0.04061    0.03923
 47 O     0.00000   -0.00500   -0.01778
 48 O     0.00000   -0.00172    1.34171
 49 Sn   -0.00000    0.00462   -2.17956
 50 Sn    0.00000   -0.01338    1.64657
 51 O    -2.41199    0.02553   -0.79365
 52 O     2.41199    0.02553   -0.79365
 53 O    -0.00000    0.01439   -0.16314
 54 O    -0.00000    0.01240    0.13481
 55 Sn    0.00000   -0.02194    0.99293
 56 Sn    0.00000   -0.10473    0.46644
 57 O    -0.96178   -0.03340   -0.08078
 58 O     0.96178   -0.03340   -0.08078
 59 O    -0.00000    0.01081   -0.58235
 60 O     0.00000   -0.00119   -0.00636
 61 Sn   -0.00000    0.01574    0.00249
 62 Sn    0.00000   -0.01409    0.00173
 63 O    -0.00324   -0.00305    0.00262
 64 O     0.00324   -0.00305    0.00262
 65 O    -0.00000    0.00877    0.02380
 66 O    -0.00000    0.01253   -0.01037
 67 Sn    0.00000   -0.00329    0.04069
 68 Sn    0.00000   -0.02300    0.03973
 69 O     0.01975    0.01268   -0.03588
 70 O    -0.01975    0.01268   -0.03588
 71 O     0.00000   -0.00815   -0.03378
 72 N     0.00000   -0.02593   -0.10565
 73 N    -0.00000    0.04141    0.17096
 74 O     0.00000   -0.06118   -0.16436
 75 O     0.00000   -0.04323   -0.01873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.885405   25.407774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.440084   26.401260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001492   27.448417    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.926597   24.459136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:17:43  -3.25   +inf  -458.077040    4      1      
iter:   2  02:19:33  -4.05  -3.65  -458.075663    2      1      
iter:   3  02:21:23  -4.50  -3.74  -458.076988    3      1      
iter:   4  02:23:13  -4.66  -3.90  -458.072509    3      1      
iter:   5  02:25:02  -4.75  -3.83  -458.074635    3      1      
iter:   6  02:26:52  -5.60  -4.32  -458.074692    3      1      
iter:   7  02:28:42  -5.69  -4.42  -458.074660    3      1      
iter:   8  02:30:32  -5.81  -4.56  -458.074707    3      1      
iter:   9  02:32:21  -5.98  -4.63  -458.074942    3      1      
iter:  10  02:34:11  -6.81  -4.70  -458.074596    3      1      
iter:  11  02:36:00  -6.86  -4.72  -458.074805    3      1      
iter:  12  02:37:50  -7.07  -4.82  -458.074896    2      1      
iter:  13  02:39:39  -7.03  -4.86  -458.074767    2      1      
iter:  14  02:41:29  -7.54  -5.22  -458.074765    2      1      

Converged after 14 iterations.

Dipole moment: (-61.809089, -42.645897, -0.745356) |e|*Ang

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

Kinetic:       +815.681920
Potential:     -770.989120
External:        +0.000000
XC:            -522.365204
Entropy (-ST):   -0.560044
Local:          +19.877660
--------------------------
Free energy:   -458.354787
Extrapolated:  -458.074765

Fermi level: -7.13792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25059    0.16783
  0   322     -7.24813    0.16681
  0   323     -7.13333    0.10856
  0   324     -6.99017    0.04129

  1   321     -7.26153    0.34439
  1   322     -7.25338    0.33794
  1   323     -7.13309    0.21685
  1   324     -6.65472    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34038
  1 Sn   -0.00000    0.00137   -2.22481
  2 Sn   -0.00000    0.01375    1.64736
  3 O    -2.39038   -0.00029   -0.77481
  4 O     2.39038   -0.00029   -0.77481
  5 O     0.00000   -0.01514   -0.16709
  6 O     0.00000   -0.01473    0.13520
  7 Sn    0.00000   -0.00258    0.95765
  8 Sn   -0.00000    0.13662    0.51162
  9 O    -0.91677    0.01608   -0.03816
 10 O     0.91677    0.01608   -0.03816
 11 O    -0.00000    0.01879   -0.56909
 12 O    -0.00000    0.00448    0.00970
 13 Sn    0.00000   -0.00253    0.00666
 14 Sn   -0.00000    0.00246    0.01756
 15 O     0.00298    0.00570   -0.00502
 16 O    -0.00298    0.00570   -0.00502
 17 O    -0.00000    0.00276    0.00628
 18 O     0.00000   -0.00319   -0.01511
 19 Sn   -0.00000    0.02807    0.08197
 20 Sn   -0.00000    0.04809   -0.17754
 21 O    -0.03945    0.05024    0.05116
 22 O     0.03945    0.05024    0.05116
 23 O    -0.00000    0.01000   -0.03907
 24 O    -0.00000    0.00003    1.29725
 25 Sn    0.00000   -0.00597   -2.17815
 26 Sn    0.00000   -0.00053    1.62253
 27 O    -2.41257   -0.02533   -0.79478
 28 O     2.41257   -0.02533   -0.79478
 29 O    -0.00000    0.00140   -0.23071
 30 O    -0.00000    0.00166    0.16184
 31 Sn   -0.00000    0.02284    0.98944
 32 Sn    0.00000   -0.02212    0.67285
 33 O    -0.95437    0.03098   -0.09345
 34 O     0.95437    0.03098   -0.09345
 35 O    -0.00000    0.00868   -0.56867
 36 O     0.00000   -0.00336   -0.01203
 37 Sn   -0.00000    0.00460   -0.00334
 38 Sn   -0.00000    0.02098   -0.00223
 39 O     0.00932   -0.00469    0.00143
 40 O    -0.00932   -0.00469    0.00143
 41 O     0.00000   -0.01413    0.02491
 42 O     0.00000   -0.01392   -0.00622
 43 Sn    0.00000   -0.00542    0.03907
 44 Sn   -0.00000    0.01799   -0.00645
 45 O    -0.05699   -0.03950    0.04119
 46 O     0.05699   -0.03950    0.04119
 47 O     0.00000   -0.00507   -0.01801
 48 O     0.00000   -0.00171    1.34126
 49 Sn   -0.00000    0.00462   -2.17978
 50 Sn    0.00000   -0.01338    1.64587
 51 O    -2.41238    0.02553   -0.79444
 52 O     2.41238    0.02553   -0.79444
 53 O    -0.00000    0.01439   -0.16346
 54 O    -0.00000    0.01240    0.13468
 55 Sn    0.00000   -0.02194    0.99274
 56 Sn    0.00000   -0.10471    0.46637
 57 O    -0.96177   -0.03341   -0.08085
 58 O     0.96177   -0.03341   -0.08085
 59 O    -0.00000    0.01080   -0.58235
 60 O     0.00000   -0.00120   -0.00652
 61 Sn   -0.00000    0.01589    0.00285
 62 Sn    0.00000   -0.01399    0.00193
 63 O    -0.00326   -0.00308    0.00272
 64 O     0.00326   -0.00308    0.00272
 65 O    -0.00000    0.00860    0.02360
 66 O    -0.00000    0.01246   -0.00973
 67 Sn    0.00000   -0.00297    0.04136
 68 Sn    0.00000   -0.02253    0.04079
 69 O     0.02106    0.01393   -0.03663
 70 O    -0.02106    0.01393   -0.03663
 71 O     0.00000   -0.00802   -0.03356
 72 N     0.00000   -0.04345   -0.20714
 73 N    -0.00000    0.07150    0.23049
 74 O     0.00000   -0.02924   -0.09860
 75 O     0.00000   -0.05077   -0.02182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.865842   25.406711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.432510   26.396126    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.001573   27.435502    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.933171   24.459255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:48  -2.81   +inf  -458.086373    4      1      
iter:   2  02:54:37  -3.64  -3.52  -458.077903    3      1      
iter:   3  02:56:27  -3.96  -3.58  -458.085078    4      1      
iter:   4  02:58:17  -3.86  -3.49  -458.074070    3      1      
iter:   5  03:00:06  -4.35  -3.96  -458.075440    3      1      
iter:   6  03:01:55  -5.05  -4.11  -458.074509    3      1      
iter:   7  03:03:45  -5.43  -4.10  -458.075201    3      1      
iter:   8  03:05:34  -5.35  -4.28  -458.074982    3      1      
iter:   9  03:07:23  -5.52  -4.43  -458.074894    3      1      
iter:  10  03:09:11  -5.81  -4.64  -458.074996    3      1      
iter:  11  03:11:01  -6.47  -4.67  -458.074928    2      1      
iter:  12  03:12:51  -6.55  -4.73  -458.074553    3      1      
iter:  13  03:14:40  -6.97  -4.74  -458.074971    3      1      
iter:  14  03:16:39  -6.99  -4.96  -458.074846    2      1      
iter:  15  03:18:29  -7.36  -5.12  -458.074886    2      1      
iter:  16  03:20:19  -7.90  -5.25  -458.074890    2      1      

Converged after 16 iterations.

Dipole moment: (-61.809005, -42.646301, -0.738328) |e|*Ang

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

Kinetic:       +815.651355
Potential:     -770.959181
External:        +0.000000
XC:            -522.366152
Entropy (-ST):   -0.560016
Local:          +19.879097
--------------------------
Free energy:   -458.354898
Extrapolated:  -458.074890

Fermi level: -7.13210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24529    0.16804
  0   322     -7.24211    0.16673
  0   323     -7.12730    0.10844
  0   324     -6.98430    0.04127

  1   321     -7.25553    0.34425
  1   322     -7.24808    0.33835
  1   323     -7.12706    0.21662
  1   324     -6.64885    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34056
  1 Sn   -0.00000    0.00136   -2.22450
  2 Sn   -0.00000    0.01375    1.64794
  3 O    -2.39032   -0.00029   -0.77489
  4 O     2.39032   -0.00029   -0.77489
  5 O     0.00000   -0.01514   -0.16747
  6 O     0.00000   -0.01472    0.13491
  7 Sn    0.00000   -0.00257    0.95790
  8 Sn   -0.00000    0.13662    0.51175
  9 O    -0.91683    0.01609   -0.03823
 10 O     0.91683    0.01609   -0.03823
 11 O    -0.00000    0.01880   -0.56922
 12 O    -0.00000    0.00448    0.00966
 13 Sn    0.00000   -0.00252    0.00666
 14 Sn   -0.00000    0.00244    0.01767
 15 O     0.00283    0.00567   -0.00514
 16 O    -0.00283    0.00567   -0.00514
 17 O    -0.00000    0.00303    0.00607
 18 O     0.00000   -0.00277   -0.01500
 19 Sn   -0.00000    0.02821    0.08328
 20 Sn   -0.00000    0.04336   -0.17179
 21 O    -0.03873    0.04971    0.04957
 22 O     0.03873    0.04971    0.04957
 23 O    -0.00000    0.01044   -0.03843
 24 O    -0.00000    0.00003    1.29744
 25 Sn    0.00000   -0.00597   -2.17785
 26 Sn    0.00000   -0.00052    1.62309
 27 O    -2.41252   -0.02534   -0.79487
 28 O     2.41252   -0.02534   -0.79487
 29 O    -0.00000    0.00140   -0.23109
 30 O    -0.00000    0.00166    0.16155
 31 Sn   -0.00000    0.02283    0.98969
 32 Sn    0.00000   -0.02212    0.67294
 33 O    -0.95445    0.03099   -0.09352
 34 O     0.95445    0.03099   -0.09352
 35 O    -0.00000    0.00868   -0.56877
 36 O     0.00000   -0.00336   -0.01193
 37 Sn   -0.00000    0.00446   -0.00358
 38 Sn   -0.00000    0.02098   -0.00242
 39 O     0.00922   -0.00463    0.00141
 40 O    -0.00922   -0.00463    0.00141
 41 O     0.00000   -0.01402    0.02511
 42 O     0.00000   -0.01405   -0.00607
 43 Sn    0.00000   -0.00541    0.03813
 44 Sn   -0.00000    0.01742   -0.00267
 45 O    -0.05855   -0.03728    0.04304
 46 O     0.05855   -0.03728    0.04304
 47 O     0.00000   -0.00516   -0.01725
 48 O     0.00000   -0.00170    1.34145
 49 Sn   -0.00000    0.00462   -2.17947
 50 Sn    0.00000   -0.01338    1.64644
 51 O    -2.41232    0.02553   -0.79454
 52 O     2.41232    0.02553   -0.79454
 53 O    -0.00000    0.01439   -0.16384
 54 O    -0.00000    0.01240    0.13439
 55 Sn    0.00000   -0.02193    0.99301
 56 Sn    0.00000   -0.10471    0.46650
 57 O    -0.96184   -0.03342   -0.08092
 58 O     0.96184   -0.03342   -0.08092
 59 O    -0.00000    0.01079   -0.58246
 60 O     0.00000   -0.00120   -0.00656
 61 Sn   -0.00000    0.01604    0.00262
 62 Sn    0.00000   -0.01397    0.00167
 63 O    -0.00338   -0.00313    0.00270
 64 O     0.00338   -0.00313    0.00270
 65 O    -0.00000    0.00820    0.02312
 66 O    -0.00000    0.01208   -0.01000
 67 Sn    0.00000   -0.00301    0.04196
 68 Sn    0.00000   -0.02048    0.04451
 69 O     0.02327    0.01533   -0.03934
 70 O    -0.02327    0.01533   -0.03934
 71 O     0.00000   -0.00815   -0.03276
 72 N    -0.00000    0.13211   -0.04858
 73 N     0.00000   -0.19907   -0.17036
 74 O    -0.00000    0.09781    0.08774
 75 O     0.00000   -0.02229   -0.02079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.860704   25.404487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.427041   26.393766    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.002289   27.431101    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.935487   24.459263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:32:18  -3.61   +inf  -458.073328    3      1      
iter:   2  03:34:08  -4.35  -3.84  -458.083768    3      1      
iter:   3  03:35:58  -4.85  -3.58  -458.075911    3      1      
iter:   4  03:37:48  -5.16  -4.22  -458.075206    3      1      
iter:   5  03:39:37  -5.17  -4.31  -458.075638    3      1      
iter:   6  03:41:27  -5.64  -4.54  -458.075430    2      1      
iter:   7  03:43:17  -6.14  -4.69  -458.075427    2      1      
iter:   8  03:45:06  -6.23  -4.83  -458.075515    3      1      
iter:   9  03:46:56  -6.61  -4.93  -458.075381    2      1      
iter:  10  03:48:46  -7.24  -4.97  -458.075429    2      1      
iter:  11  03:50:35  -7.30  -5.13  -458.075526    2      1      
iter:  12  03:52:25  -7.29  -5.08  -458.075342    2      1      
iter:  13  03:54:15  -7.74  -5.20  -458.075391    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808991, -42.647654, -0.740585) |e|*Ang

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

Kinetic:       +815.571223
Potential:     -770.898238
External:        +0.000000
XC:            -522.346193
Entropy (-ST):   -0.560099
Local:          +19.877866
--------------------------
Free energy:   -458.355441
Extrapolated:  -458.075391

Fermi level: -7.13405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24751    0.16815
  0   322     -7.24404    0.16672
  0   323     -7.12917    0.10840
  0   324     -6.98622    0.04126

  1   321     -7.25747    0.34424
  1   322     -7.25031    0.33858
  1   323     -7.12893    0.21653
  1   324     -6.65081    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34061
  1 Sn   -0.00000    0.00137   -2.22443
  2 Sn   -0.00000    0.01375    1.64810
  3 O    -2.39018   -0.00029   -0.77454
  4 O     2.39018   -0.00029   -0.77454
  5 O     0.00000   -0.01514   -0.16731
  6 O     0.00000   -0.01472    0.13493
  7 Sn    0.00000   -0.00257    0.95804
  8 Sn   -0.00000    0.13661    0.51190
  9 O    -0.91682    0.01609   -0.03822
 10 O     0.91682    0.01609   -0.03822
 11 O    -0.00000    0.01880   -0.56931
 12 O    -0.00000    0.00448    0.00964
 13 Sn    0.00000   -0.00251    0.00670
 14 Sn   -0.00000    0.00241    0.01784
 15 O     0.00285    0.00564   -0.00513
 16 O    -0.00285    0.00564   -0.00513
 17 O    -0.00000    0.00308    0.00600
 18 O     0.00000   -0.00273   -0.01516
 19 Sn   -0.00000    0.02810    0.08205
 20 Sn   -0.00000    0.04215   -0.17170
 21 O    -0.03817    0.04945    0.04817
 22 O     0.03817    0.04945    0.04817
 23 O    -0.00000    0.01129   -0.03862
 24 O    -0.00000    0.00003    1.29749
 25 Sn    0.00000   -0.00597   -2.17777
 26 Sn    0.00000   -0.00053    1.62325
 27 O    -2.41238   -0.02534   -0.79452
 28 O     2.41238   -0.02534   -0.79452
 29 O    -0.00000    0.00140   -0.23093
 30 O    -0.00000    0.00166    0.16158
 31 Sn   -0.00000    0.02283    0.98982
 32 Sn    0.00000   -0.02211    0.67309
 33 O    -0.95444    0.03099   -0.09351
 34 O     0.95444    0.03099   -0.09351
 35 O    -0.00000    0.00868   -0.56887
 36 O     0.00000   -0.00335   -0.01198
 37 Sn   -0.00000    0.00440   -0.00360
 38 Sn   -0.00000    0.02098   -0.00232
 39 O     0.00924   -0.00459    0.00143
 40 O    -0.00924   -0.00459    0.00143
 41 O     0.00000   -0.01409    0.02525
 42 O     0.00000   -0.01410   -0.00599
 43 Sn    0.00000   -0.00501    0.03800
 44 Sn   -0.00000    0.01652   -0.00289
 45 O    -0.05994   -0.03621    0.04448
 46 O     0.05994   -0.03621    0.04448
 47 O     0.00000   -0.00582   -0.01830
 48 O     0.00000   -0.00172    1.34150
 49 Sn   -0.00000    0.00462   -2.17940
 50 Sn    0.00000   -0.01338    1.64660
 51 O    -2.41218    0.02553   -0.79419
 52 O     2.41218    0.02553   -0.79419
 53 O    -0.00000    0.01439   -0.16368
 54 O    -0.00000    0.01240    0.13441
 55 Sn    0.00000   -0.02193    0.99314
 56 Sn    0.00000   -0.10471    0.46666
 57 O    -0.96183   -0.03342   -0.08092
 58 O     0.96183   -0.03342   -0.08092
 59 O    -0.00000    0.01079   -0.58256
 60 O     0.00000   -0.00121   -0.00663
 61 Sn   -0.00000    0.01612    0.00262
 62 Sn    0.00000   -0.01394    0.00173
 63 O    -0.00339   -0.00314    0.00272
 64 O     0.00339   -0.00314    0.00272
 65 O    -0.00000    0.00817    0.02312
 66 O    -0.00000    0.01205   -0.01004
 67 Sn    0.00000   -0.00317    0.04088
 68 Sn    0.00000   -0.02001    0.04319
 69 O     0.02476    0.01590   -0.04150
 70 O    -0.02476    0.01590   -0.04150
 71 O     0.00000   -0.00826   -0.03379
 72 N    -0.00000    0.10028   -0.05005
 73 N     0.00000   -0.09814   -0.06744
 74 O    -0.00000    0.03191   -0.02520
 75 O     0.00000   -0.01734   -0.01970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.850303   25.398277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.415495   26.388638    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.002594   27.418533    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.938467   24.457896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:07:01  -2.91   +inf  -458.093666    3      1      
iter:   2  04:08:51  -3.65  -3.32  -458.074595    4      1      
iter:   3  04:10:41  -4.10  -3.05  -458.079815    4      1      
iter:   4  04:12:31  -4.05  -3.74  -458.074660    3      1      
iter:   5  04:14:20  -4.29  -3.60  -458.076175    3      1      
iter:   6  04:16:09  -5.15  -4.08  -458.076357    3      1      
iter:   7  04:17:59  -5.47  -4.29  -458.076218    3      1      
iter:   8  04:19:49  -5.54  -4.39  -458.076285    3      1      
iter:   9  04:21:39  -5.71  -4.44  -458.076080    3      1      
iter:  10  04:23:29  -6.05  -4.58  -458.076721    3      1      
iter:  11  04:25:19  -6.61  -4.53  -458.076378    2      1      
iter:  12  04:27:09  -6.80  -4.70  -458.076270    2      1      
iter:  13  04:28:59  -7.10  -5.09  -458.076317    2      1      
iter:  14  04:30:49  -7.26  -5.13  -458.076244    2      1      
iter:  15  04:32:39  -7.83  -5.18  -458.076297    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808893, -42.650281, -0.737235) |e|*Ang

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

Kinetic:       +815.655561
Potential:     -770.969176
External:        +0.000000
XC:            -522.360859
Entropy (-ST):   -0.560085
Local:          +19.878218
--------------------------
Free energy:   -458.356340
Extrapolated:  -458.076297

Fermi level: -7.13108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24491    0.16831
  0   322     -7.24083    0.16662
  0   323     -7.12601    0.10830
  0   324     -6.98343    0.04132

  1   321     -7.25422    0.34403
  1   322     -7.24774    0.33890
  1   323     -7.12577    0.21633
  1   324     -6.64801    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34032
  1 Sn   -0.00000    0.00136   -2.22446
  2 Sn   -0.00000    0.01375    1.64805
  3 O    -2.39023   -0.00029   -0.77464
  4 O     2.39023   -0.00029   -0.77464
  5 O     0.00000   -0.01514   -0.16718
  6 O     0.00000   -0.01472    0.13503
  7 Sn    0.00000   -0.00257    0.95794
  8 Sn   -0.00000    0.13660    0.51196
  9 O    -0.91676    0.01609   -0.03821
 10 O     0.91676    0.01609   -0.03821
 11 O    -0.00000    0.01881   -0.56922
 12 O    -0.00000    0.00450    0.00940
 13 Sn    0.00000   -0.00253    0.00741
 14 Sn   -0.00000    0.00234    0.01792
 15 O     0.00278    0.00563   -0.00520
 16 O    -0.00278    0.00563   -0.00520
 17 O    -0.00000    0.00322    0.00529
 18 O     0.00000   -0.00256   -0.01501
 19 Sn   -0.00000    0.02837    0.08215
 20 Sn   -0.00000    0.03980   -0.17135
 21 O    -0.03733    0.04904    0.04756
 22 O     0.03733    0.04904    0.04756
 23 O    -0.00000    0.01161   -0.03804
 24 O    -0.00000    0.00003    1.29720
 25 Sn    0.00000   -0.00597   -2.17781
 26 Sn    0.00000   -0.00053    1.62321
 27 O    -2.41243   -0.02533   -0.79461
 28 O     2.41243   -0.02533   -0.79461
 29 O    -0.00000    0.00140   -0.23080
 30 O    -0.00000    0.00166    0.16168
 31 Sn   -0.00000    0.02283    0.98971
 32 Sn    0.00000   -0.02211    0.67310
 33 O    -0.95439    0.03100   -0.09350
 34 O     0.95439    0.03100   -0.09350
 35 O    -0.00000    0.00868   -0.56877
 36 O     0.00000   -0.00334   -0.01209
 37 Sn   -0.00000    0.00415   -0.00308
 38 Sn   -0.00000    0.02098   -0.00245
 39 O     0.00921   -0.00454    0.00136
 40 O    -0.00921   -0.00454    0.00136
 41 O     0.00000   -0.01401    0.02509
 42 O     0.00000   -0.01414   -0.00613
 43 Sn    0.00000   -0.00534    0.03748
 44 Sn   -0.00000    0.01620   -0.02018
 45 O    -0.05981   -0.03646    0.04562
 46 O     0.05981   -0.03646    0.04562
 47 O     0.00000   -0.00605   -0.01750
 48 O     0.00000   -0.00170    1.34121
 49 Sn   -0.00000    0.00462   -2.17943
 50 Sn    0.00000   -0.01338    1.64654
 51 O    -2.41224    0.02553   -0.79428
 52 O     2.41224    0.02553   -0.79428
 53 O    -0.00000    0.01439   -0.16355
 54 O    -0.00000    0.01240    0.13451
 55 Sn    0.00000   -0.02193    0.99301
 56 Sn    0.00000   -0.10469    0.46674
 57 O    -0.96177   -0.03343   -0.08090
 58 O     0.96177   -0.03343   -0.08090
 59 O    -0.00000    0.01078   -0.58246
 60 O     0.00000   -0.00124   -0.00682
 61 Sn   -0.00000    0.01640    0.00308
 62 Sn    0.00000   -0.01386    0.00163
 63 O    -0.00341   -0.00318    0.00264
 64 O     0.00341   -0.00318    0.00264
 65 O    -0.00000    0.00792    0.02234
 66 O    -0.00000    0.01185   -0.01034
 67 Sn    0.00000   -0.00302    0.04199
 68 Sn    0.00000   -0.01950    0.04574
 69 O     0.02660    0.01784   -0.04251
 70 O    -0.02660    0.01784   -0.04251
 71 O     0.00000   -0.00822   -0.03257
 72 N    -0.00000    0.01334    0.01842
 73 N     0.00000   -0.02456   -0.21882
 74 O    -0.00000    0.04243    0.07053
 75 O     0.00000   -0.02141    0.00074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.841342   25.394296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.407912   26.381873    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.003125   27.411109    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.940108   24.456850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:48:14  -3.20   +inf  -458.077506    3      1      
iter:   2  04:50:04  -4.02  -3.92  -458.076110    3      1      
iter:   3  04:51:51  -4.57  -3.94  -458.077332    3      1      
iter:   4  04:53:42  -4.97  -4.17  -458.075879    3      1      
iter:   5  04:55:32  -4.99  -4.12  -458.077206    3      1      
iter:   6  04:57:22  -5.33  -4.27  -458.076627    2      1      
iter:   7  04:59:11  -5.86  -4.48  -458.076608    3      1      
iter:   8  05:01:01  -5.86  -4.65  -458.076625    2      1      
iter:   9  05:02:51  -6.41  -4.78  -458.076566    2      1      
iter:  10  05:04:41  -6.75  -4.87  -458.076548    2      1      
iter:  11  05:06:31  -6.97  -4.93  -458.076865    2      1      
iter:  12  05:08:21  -7.26  -4.83  -458.076568    2      1      
iter:  13  05:10:11  -7.64  -5.09  -458.076619    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808867, -42.652072, -0.744680) |e|*Ang

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

Kinetic:       +815.599326
Potential:     -770.932850
External:        +0.000000
XC:            -522.339158
Entropy (-ST):   -0.560197
Local:          +19.876161
--------------------------
Free energy:   -458.356718
Extrapolated:  -458.076619

Fermi level: -7.13745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25171    0.16848
  0   322     -7.24712    0.16658
  0   323     -7.13228    0.10824
  0   324     -6.98950    0.04122

  1   321     -7.26055    0.34399
  1   322     -7.25455    0.33925
  1   323     -7.13204    0.21621
  1   324     -6.65409    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.34070
  1 Sn   -0.00000    0.00137   -2.22423
  2 Sn   -0.00000    0.01375    1.64819
  3 O    -2.39027   -0.00029   -0.77466
  4 O     2.39027   -0.00029   -0.77466
  5 O     0.00000   -0.01514   -0.16749
  6 O     0.00000   -0.01472    0.13481
  7 Sn    0.00000   -0.00257    0.95804
  8 Sn   -0.00000    0.13660    0.51201
  9 O    -0.91679    0.01609   -0.03831
 10 O     0.91679    0.01609   -0.03831
 11 O    -0.00000    0.01881   -0.56937
 12 O    -0.00000    0.00450    0.00942
 13 Sn    0.00000   -0.00259    0.00734
 14 Sn   -0.00000    0.00233    0.01809
 15 O     0.00272    0.00563   -0.00523
 16 O    -0.00272    0.00563   -0.00523
 17 O    -0.00000    0.00333    0.00514
 18 O     0.00000   -0.00248   -0.01507
 19 Sn   -0.00000    0.02828    0.08100
 20 Sn   -0.00000    0.03790   -0.16775
 21 O    -0.03676    0.04861    0.04606
 22 O     0.03676    0.04861    0.04606
 23 O    -0.00000    0.01206   -0.03813
 24 O    -0.00000    0.00003    1.29758
 25 Sn    0.00000   -0.00597   -2.17757
 26 Sn    0.00000   -0.00053    1.62335
 27 O    -2.41247   -0.02533   -0.79464
 28 O     2.41247   -0.02533   -0.79464
 29 O    -0.00000    0.00140   -0.23111
 30 O    -0.00000    0.00166    0.16145
 31 Sn   -0.00000    0.02283    0.98981
 32 Sn    0.00000   -0.02211    0.67314
 33 O    -0.95442    0.03100   -0.09359
 34 O     0.95442    0.03100   -0.09359
 35 O    -0.00000    0.00867   -0.56893
 36 O     0.00000   -0.00335   -0.01209
 37 Sn   -0.00000    0.00410   -0.00324
 38 Sn   -0.00000    0.02101   -0.00236
 39 O     0.00918   -0.00453    0.00137
 40 O    -0.00918   -0.00453    0.00137
 41 O     0.00000   -0.01412    0.02535
 42 O     0.00000   -0.01425   -0.00592
 43 Sn    0.00000   -0.00516    0.03678
 44 Sn   -0.00000    0.01655   -0.03456
 45 O    -0.05989   -0.03695    0.04619
 46 O     0.05989   -0.03695    0.04619
 47 O     0.00000   -0.00653   -0.01841
 48 O     0.00000   -0.00172    1.34158
 49 Sn   -0.00000    0.00462   -2.17920
 50 Sn    0.00000   -0.01338    1.64669
 51 O    -2.41227    0.02553   -0.79430
 52 O     2.41227    0.02553   -0.79430
 53 O    -0.00000    0.01439   -0.16386
 54 O    -0.00000    0.01240    0.13429
 55 Sn    0.00000   -0.02193    0.99313
 56 Sn    0.00000   -0.10470    0.46680
 57 O    -0.96181   -0.03344   -0.08100
 58 O     0.96181   -0.03344   -0.08100
 59 O    -0.00000    0.01078   -0.58262
 60 O     0.00000   -0.00122   -0.00690
 61 Sn   -0.00000    0.01652    0.00304
 62 Sn    0.00000   -0.01389    0.00174
 63 O    -0.00347   -0.00320    0.00263
 64 O     0.00347   -0.00320    0.00263
 65 O    -0.00000    0.00788    0.02216
 66 O    -0.00000    0.01184   -0.01032
 67 Sn    0.00000   -0.00303    0.04088
 68 Sn    0.00000   -0.01928    0.04528
 69 O     0.02858    0.01954   -0.04493
 70 O    -0.02858    0.01954   -0.04493
 71 O     0.00000   -0.00803   -0.03350
 72 N     0.00000   -0.08862   -0.15843
 73 N    -0.00000    0.20939    0.18665
 74 O     0.00000   -0.12652   -0.15780
 75 O     0.00000   -0.02808    0.01162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.853177   25.393449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.413871   26.384970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    3.002011   27.418359    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.934915   24.456739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:44  -3.24   +inf  -458.075997    4      1      
iter:   2  05:23:34  -4.05  -3.82  -458.080406    3      1      
iter:   3  05:25:24  -4.55  -3.76  -458.076071    3      1      
iter:   4  05:27:14  -4.61  -4.04  -458.076115    3      1      
iter:   5  05:29:04  -4.81  -4.16  -458.076859    3      1      
iter:   6  05:30:54  -5.50  -4.24  -458.076330    3      1      
iter:   7  05:32:44  -5.92  -4.46  -458.076359    3      1      
iter:   8  05:34:34  -5.84  -4.59  -458.076215    3      1      
iter:   9  05:36:24  -6.08  -4.74  -458.076213    3      1      
iter:  10  05:38:14  -6.47  -4.89  -458.076209    2      1      
iter:  11  05:40:04  -7.06  -4.93  -458.076245    2      1      
iter:  12  05:41:54  -6.99  -5.09  -458.076289    2      1      
iter:  13  05:43:45  -7.86  -5.19  -458.076196    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808836, -42.650718, -0.743873) |e|*Ang

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

Kinetic:       +815.512639
Potential:     -770.860967
External:        +0.000000
XC:            -522.324089
Entropy (-ST):   -0.560324
Local:          +19.876383
--------------------------
Free energy:   -458.356358
Extrapolated:  -458.076196

Fermi level: -7.13699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.25097    0.16836
  0   322     -7.24676    0.16663
  0   323     -7.13201    0.10835
  0   324     -6.98891    0.04118

  1   321     -7.26016    0.34405
  1   322     -7.25381    0.33903
  1   323     -7.13177    0.21643
  1   324     -6.65350    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34058
  1 Sn   -0.00000    0.00136   -2.22430
  2 Sn   -0.00000    0.01375    1.64839
  3 O    -2.39023   -0.00029   -0.77448
  4 O     2.39023   -0.00029   -0.77448
  5 O     0.00000   -0.01514   -0.16720
  6 O     0.00000   -0.01472    0.13506
  7 Sn    0.00000   -0.00257    0.95790
  8 Sn   -0.00000    0.13661    0.51188
  9 O    -0.91678    0.01610   -0.03819
 10 O     0.91678    0.01610   -0.03819
 11 O    -0.00000    0.01880   -0.56914
 12 O    -0.00000    0.00451    0.00967
 13 Sn    0.00000   -0.00269    0.00681
 14 Sn   -0.00000    0.00241    0.01752
 15 O     0.00274    0.00572   -0.00528
 16 O    -0.00274    0.00572   -0.00528
 17 O    -0.00000    0.00319    0.00513
 18 O     0.00000   -0.00270   -0.01596
 19 Sn   -0.00000    0.02861    0.08165
 20 Sn   -0.00000    0.03939   -0.16897
 21 O    -0.03779    0.04953    0.04708
 22 O     0.03779    0.04953    0.04708
 23 O    -0.00000    0.01172   -0.03740
 24 O    -0.00000    0.00003    1.29747
 25 Sn    0.00000   -0.00597   -2.17765
 26 Sn    0.00000   -0.00052    1.62354
 27 O    -2.41243   -0.02534   -0.79446
 28 O     2.41243   -0.02534   -0.79446
 29 O    -0.00000    0.00140   -0.23082
 30 O    -0.00000    0.00165    0.16169
 31 Sn   -0.00000    0.02283    0.98966
 32 Sn    0.00000   -0.02210    0.67304
 33 O    -0.95440    0.03099   -0.09348
 34 O     0.95440    0.03099   -0.09348
 35 O    -0.00000    0.00867   -0.56870
 36 O     0.00000   -0.00338   -0.01191
 37 Sn   -0.00000    0.00427   -0.00337
 38 Sn   -0.00000    0.02104   -0.00258
 39 O     0.00915   -0.00462    0.00133
 40 O    -0.00915   -0.00462    0.00133
 41 O     0.00000   -0.01424    0.02516
 42 O     0.00000   -0.01417   -0.00662
 43 Sn    0.00000   -0.00485    0.03663
 44 Sn   -0.00000    0.02083   -0.03738
 45 O    -0.05789   -0.03881    0.04231
 46 O     0.05789   -0.03881    0.04231
 47 O     0.00000   -0.00615   -0.01804
 48 O     0.00000   -0.00172    1.34147
 49 Sn   -0.00000    0.00462   -2.17927
 50 Sn    0.00000   -0.01338    1.64688
 51 O    -2.41223    0.02553   -0.79413
 52 O     2.41223    0.02553   -0.79413
 53 O    -0.00000    0.01439   -0.16357
 54 O    -0.00000    0.01240    0.13452
 55 Sn    0.00000   -0.02193    0.99303
 56 Sn    0.00000   -0.10471    0.46667
 57 O    -0.96179   -0.03343   -0.08088
 58 O     0.96179   -0.03343   -0.08088
 59 O    -0.00000    0.01079   -0.58239
 60 O     0.00000   -0.00120   -0.00661
 61 Sn   -0.00000    0.01642    0.00278
 62 Sn    0.00000   -0.01401    0.00150
 63 O    -0.00344   -0.00319    0.00257
 64 O     0.00344   -0.00319    0.00257
 65 O    -0.00000    0.00816    0.02216
 66 O    -0.00000    0.01212   -0.01115
 67 Sn    0.00000   -0.00386    0.04072
 68 Sn    0.00000   -0.02030    0.04602
 69 O     0.02638    0.01793   -0.04308
 70 O    -0.02638    0.01793   -0.04308
 71 O     0.00000   -0.00826   -0.03233
 72 N     0.00000   -0.09804   -0.06062
 73 N    -0.00000    0.15549    0.17422
 74 O     0.00000   -0.10690   -0.17086
 75 O     0.00000   -0.01566    0.00941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.865450   25.391036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.420631   26.387249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.999090   27.423467    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.927109   24.455876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:01:51  -3.19   +inf  -458.088986    4      1      
iter:   2  06:03:41  -3.83  -3.42  -458.072283    4      1      
iter:   3  06:05:31  -4.30  -3.08  -458.077835    4      1      
iter:   4  06:07:21  -4.84  -3.95  -458.076846    3      1      
iter:   5  06:09:11  -5.14  -4.16  -458.076797    2      1      
iter:   6  06:11:01  -5.11  -4.20  -458.077158    2      1      
iter:   7  06:12:48  -5.35  -4.45  -458.077149    2      1      
iter:   8  06:14:38  -5.76  -4.49  -458.077021    2      1      
iter:   9  06:16:28  -6.24  -4.76  -458.076827    2      1      
iter:  10  06:18:18  -6.50  -4.77  -458.077084    2      1      
iter:  11  06:20:08  -6.86  -4.95  -458.076904    2      1      
iter:  12  06:21:58  -7.21  -5.06  -458.077005    2      1      
iter:  13  06:23:48  -7.61  -5.13  -458.076943    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808783, -42.649136, -0.737609) |e|*Ang

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

Kinetic:       +815.598123
Potential:     -770.923584
External:        +0.000000
XC:            -522.347886
Entropy (-ST):   -0.560283
Local:          +19.876545
--------------------------
Free energy:   -458.357085
Extrapolated:  -458.076943

Fermi level: -7.13164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24496    0.16809
  0   322     -7.24131    0.16659
  0   323     -7.12699    0.10853
  0   324     -6.98371    0.04123

  1   321     -7.25476    0.34401
  1   322     -7.24781    0.33851
  1   323     -7.12675    0.21679
  1   324     -6.64828    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34051
  1 Sn   -0.00000    0.00136   -2.22437
  2 Sn   -0.00000    0.01375    1.64815
  3 O    -2.39044   -0.00029   -0.77482
  4 O     2.39044   -0.00029   -0.77482
  5 O     0.00000   -0.01514   -0.16733
  6 O     0.00000   -0.01472    0.13500
  7 Sn    0.00000   -0.00257    0.95793
  8 Sn   -0.00000    0.13661    0.51195
  9 O    -0.91677    0.01609   -0.03819
 10 O     0.91677    0.01609   -0.03819
 11 O    -0.00000    0.01880   -0.56923
 12 O    -0.00000    0.00451    0.00941
 13 Sn    0.00000   -0.00274    0.00729
 14 Sn   -0.00000    0.00243    0.01766
 15 O     0.00272    0.00578   -0.00521
 16 O    -0.00272    0.00578   -0.00521
 17 O    -0.00000    0.00303    0.00472
 18 O     0.00000   -0.00312   -0.01548
 19 Sn   -0.00000    0.02883    0.08079
 20 Sn   -0.00000    0.04471   -0.16699
 21 O    -0.03797    0.04980    0.04801
 22 O     0.03797    0.04980    0.04801
 23 O    -0.00000    0.01127   -0.03778
 24 O    -0.00000    0.00003    1.29739
 25 Sn    0.00000   -0.00597   -2.17772
 26 Sn    0.00000   -0.00052    1.62331
 27 O    -2.41264   -0.02533   -0.79480
 28 O     2.41264   -0.02533   -0.79480
 29 O    -0.00000    0.00140   -0.23095
 30 O    -0.00000    0.00166    0.16164
 31 Sn   -0.00000    0.02284    0.98968
 32 Sn    0.00000   -0.02211    0.67313
 33 O    -0.95439    0.03099   -0.09350
 34 O     0.95439    0.03099   -0.09350
 35 O    -0.00000    0.00868   -0.56879
 36 O     0.00000   -0.00340   -0.01218
 37 Sn   -0.00000    0.00432   -0.00255
 38 Sn   -0.00000    0.02103   -0.00213
 39 O     0.00908   -0.00468    0.00133
 40 O    -0.00908   -0.00468    0.00133
 41 O     0.00000   -0.01421    0.02468
 42 O     0.00000   -0.01379   -0.00642
 43 Sn    0.00000   -0.00503    0.03778
 44 Sn   -0.00000    0.01871   -0.04915
 45 O    -0.05459   -0.04138    0.03900
 46 O     0.05459   -0.04138    0.03900
 47 O     0.00000   -0.00579   -0.01748
 48 O     0.00000   -0.00171    1.34139
 49 Sn   -0.00000    0.00462   -2.17933
 50 Sn    0.00000   -0.01338    1.64664
 51 O    -2.41244    0.02553   -0.79447
 52 O     2.41244    0.02553   -0.79447
 53 O    -0.00000    0.01439   -0.16370
 54 O    -0.00000    0.01240    0.13446
 55 Sn    0.00000   -0.02194    0.99304
 56 Sn    0.00000   -0.10471    0.46675
 57 O    -0.96178   -0.03342   -0.08088
 58 O     0.96178   -0.03342   -0.08088
 59 O    -0.00000    0.01080   -0.58246
 60 O     0.00000   -0.00119   -0.00673
 61 Sn   -0.00000    0.01638    0.00321
 62 Sn    0.00000   -0.01400    0.00206
 63 O    -0.00346   -0.00318    0.00254
 64 O     0.00346   -0.00318    0.00254
 65 O    -0.00000    0.00835    0.02223
 66 O    -0.00000    0.01226   -0.01065
 67 Sn    0.00000   -0.00406    0.03979
 68 Sn    0.00000   -0.02089    0.04321
 69 O     0.02386    0.01608   -0.03920
 70 O    -0.02386    0.01608   -0.03920
 71 O     0.00000   -0.00833   -0.03216
 72 N    -0.00000    0.06980    0.10663
 73 N     0.00000   -0.02995   -0.10857
 74 O    -0.00000    0.00399   -0.02555
 75 O     0.00000   -0.05593    0.01845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.882615   25.390418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.430329   26.391148    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.995946   27.432417    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.917332   24.455205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:51  -2.89   +inf  -458.087327    4      1      
iter:   2  06:43:41  -3.62  -3.41  -458.071109    4      1      
iter:   3  06:45:31  -4.13  -3.12  -458.077176    4      1      
iter:   4  06:47:20  -4.43  -3.94  -458.075648    3      1      
iter:   5  06:49:10  -4.56  -3.90  -458.076632    3      1      
iter:   6  06:51:00  -4.90  -4.15  -458.076345    3      1      
iter:   7  06:52:51  -5.58  -4.29  -458.076264    3      1      
iter:   8  06:54:41  -5.55  -4.41  -458.076362    3      1      
iter:   9  06:56:31  -5.99  -4.56  -458.076097    2      1      
iter:  10  06:58:22  -6.30  -4.59  -458.076576    3      1      
iter:  11  07:00:12  -6.50  -4.62  -458.076206    3      1      
iter:  12  07:02:02  -6.81  -4.77  -458.076412    2      1      
iter:  13  07:03:53  -7.02  -4.84  -458.076330    2      1      
iter:  14  07:05:43  -6.85  -5.05  -458.076284    2      1      
iter:  15  07:07:33  -7.58  -5.22  -458.076288    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808730, -42.647308, -0.733116) |e|*Ang

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

Kinetic:       +815.772943
Potential:     -771.051987
External:        +0.000000
XC:            -522.391726
Entropy (-ST):   -0.560311
Local:          +19.874638
--------------------------
Free energy:   -458.356444
Extrapolated:  -458.076288

Fermi level: -7.12793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24055    0.16781
  0   322     -7.23766    0.16661
  0   323     -7.12364    0.10873
  0   324     -6.98005    0.04125

  1   321     -7.25116    0.34410
  1   322     -7.24340    0.33794
  1   323     -7.12340    0.21719
  1   324     -6.64463    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34031
  1 Sn   -0.00000    0.00137   -2.22435
  2 Sn   -0.00000    0.01375    1.64814
  3 O    -2.39038   -0.00029   -0.77484
  4 O     2.39038   -0.00029   -0.77484
  5 O     0.00000   -0.01514   -0.16742
  6 O     0.00000   -0.01473    0.13489
  7 Sn    0.00000   -0.00257    0.95801
  8 Sn   -0.00000    0.13662    0.51212
  9 O    -0.91679    0.01609   -0.03824
 10 O     0.91679    0.01609   -0.03824
 11 O    -0.00000    0.01878   -0.56928
 12 O    -0.00000    0.00449    0.00941
 13 Sn    0.00000   -0.00269    0.00718
 14 Sn   -0.00000    0.00250    0.01731
 15 O     0.00271    0.00582   -0.00519
 16 O    -0.00271    0.00582   -0.00519
 17 O    -0.00000    0.00274    0.00464
 18 O     0.00000   -0.00357   -0.01549
 19 Sn   -0.00000    0.02823    0.08034
 20 Sn   -0.00000    0.04957   -0.16667
 21 O    -0.03869    0.04989    0.04956
 22 O     0.03869    0.04989    0.04956
 23 O    -0.00000    0.01025   -0.03759
 24 O    -0.00000    0.00003    1.29720
 25 Sn    0.00000   -0.00597   -2.17769
 26 Sn    0.00000   -0.00052    1.62330
 27 O    -2.41258   -0.02533   -0.79481
 28 O     2.41258   -0.02533   -0.79481
 29 O    -0.00000    0.00140   -0.23104
 30 O    -0.00000    0.00166    0.16152
 31 Sn   -0.00000    0.02284    0.98980
 32 Sn    0.00000   -0.02211    0.67333
 33 O    -0.95440    0.03098   -0.09355
 34 O     0.95440    0.03098   -0.09355
 35 O    -0.00000    0.00868   -0.56886
 36 O     0.00000   -0.00340   -0.01228
 37 Sn   -0.00000    0.00448   -0.00251
 38 Sn   -0.00000    0.02105   -0.00199
 39 O     0.00904   -0.00476    0.00125
 40 O    -0.00904   -0.00476    0.00125
 41 O     0.00000   -0.01420    0.02437
 42 O     0.00000   -0.01350   -0.00634
 43 Sn    0.00000   -0.00488    0.03797
 44 Sn   -0.00000    0.01952   -0.06031
 45 O    -0.05056   -0.04461    0.03401
 46 O     0.05056   -0.04461    0.03401
 47 O     0.00000   -0.00496   -0.01694
 48 O     0.00000   -0.00171    1.34120
 49 Sn   -0.00000    0.00462   -2.17932
 50 Sn    0.00000   -0.01338    1.64664
 51 O    -2.41238    0.02553   -0.79448
 52 O     2.41238    0.02553   -0.79448
 53 O    -0.00000    0.01439   -0.16379
 54 O    -0.00000    0.01240    0.13436
 55 Sn    0.00000   -0.02195    0.99315
 56 Sn    0.00000   -0.10473    0.46688
 57 O    -0.96179   -0.03341   -0.08094
 58 O     0.96179   -0.03341   -0.08094
 59 O    -0.00000    0.01081   -0.58254
 60 O     0.00000   -0.00117   -0.00674
 61 Sn   -0.00000    0.01612    0.00337
 62 Sn    0.00000   -0.01410    0.00236
 63 O    -0.00348   -0.00312    0.00252
 64 O     0.00348   -0.00312    0.00252
 65 O    -0.00000    0.00868    0.02266
 66 O    -0.00000    0.01257   -0.01012
 67 Sn    0.00000   -0.00390    0.03851
 68 Sn    0.00000   -0.02161    0.04056
 69 O     0.02074    0.01423   -0.03511
 70 O    -0.02074    0.01423   -0.03511
 71 O     0.00000   -0.00833   -0.03197
 72 N    -0.00000    0.00825    0.10198
 73 N     0.00000   -0.17069   -0.22022
 74 O    -0.00000    0.06332    0.10041
 75 O    -0.00000    0.00558    0.03957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.892069   25.390167    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.435757   26.393342    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.994425   27.438187    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.911960   24.455354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:25:16  -3.37   +inf  -458.075688    3      1      
iter:   2  07:27:06  -4.18  -3.86  -458.077012    3      1      
iter:   3  07:28:56  -4.67  -3.92  -458.075296    3      1      
iter:   4  07:30:46  -4.75  -4.15  -458.077464    2      1      
iter:   5  07:32:35  -4.97  -4.04  -458.075190    3      1      
iter:   6  07:34:25  -5.61  -4.37  -458.075687    2      1      
iter:   7  07:36:14  -6.12  -4.52  -458.075610    3      1      
iter:   8  07:38:04  -6.03  -4.66  -458.075563    3      1      
iter:   9  07:39:53  -6.41  -4.85  -458.075591    2      1      
iter:  10  07:41:42  -6.61  -4.97  -458.075605    2      1      
iter:  11  07:43:32  -7.21  -5.04  -458.075569    2      1      
iter:  12  07:45:22  -7.62  -5.08  -458.075749    2      1      

Converged after 12 iterations.

Dipole moment: (-61.808741, -42.646518, -0.732570) |e|*Ang

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

Kinetic:       +815.745290
Potential:     -771.024908
External:        +0.000000
XC:            -522.389764
Entropy (-ST):   -0.559993
Local:          +19.873629
--------------------------
Free energy:   -458.355745
Extrapolated:  -458.075749

Fermi level: -7.12680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23885    0.16758
  0   322     -7.23663    0.16666
  0   323     -7.12243    0.10869
  0   324     -6.97964    0.04149

  1   321     -7.25007    0.34413
  1   322     -7.24170    0.33749
  1   323     -7.12219    0.21711
  1   324     -6.64424    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34117
  1 Sn   -0.00000    0.00137   -2.22416
  2 Sn   -0.00000    0.01375    1.64894
  3 O    -2.38997   -0.00029   -0.77410
  4 O     2.38997   -0.00029   -0.77410
  5 O     0.00000   -0.01514   -0.16720
  6 O     0.00000   -0.01473    0.13500
  7 Sn    0.00000   -0.00257    0.95818
  8 Sn   -0.00000    0.13663    0.51217
  9 O    -0.91678    0.01608   -0.03821
 10 O     0.91678    0.01608   -0.03821
 11 O    -0.00000    0.01877   -0.56936
 12 O    -0.00000    0.00448    0.00931
 13 Sn    0.00000   -0.00267    0.00719
 14 Sn   -0.00000    0.00256    0.01712
 15 O     0.00277    0.00586   -0.00532
 16 O    -0.00277    0.00586   -0.00532
 17 O    -0.00000    0.00264    0.00440
 18 O     0.00000   -0.00362   -0.01624
 19 Sn   -0.00000    0.02786    0.08187
 20 Sn   -0.00000    0.05021   -0.16699
 21 O    -0.03930    0.04982    0.05073
 22 O     0.03930    0.04982    0.05073
 23 O    -0.00000    0.00882   -0.03717
 24 O    -0.00000    0.00003    1.29806
 25 Sn    0.00000   -0.00597   -2.17750
 26 Sn    0.00000   -0.00052    1.62410
 27 O    -2.41216   -0.02534   -0.79408
 28 O     2.41216   -0.02534   -0.79408
 29 O    -0.00000    0.00140   -0.23082
 30 O    -0.00000    0.00166    0.16163
 31 Sn   -0.00000    0.02284    0.98998
 32 Sn    0.00000   -0.02212    0.67341
 33 O    -0.95438    0.03097   -0.09352
 34 O     0.95438    0.03097   -0.09352
 35 O    -0.00000    0.00869   -0.56894
 36 O     0.00000   -0.00341   -0.01244
 37 Sn   -0.00000    0.00460   -0.00240
 38 Sn   -0.00000    0.02105   -0.00187
 39 O     0.00907   -0.00481    0.00111
 40 O    -0.00907   -0.00481    0.00111
 41 O     0.00000   -0.01414    0.02393
 42 O     0.00000   -0.01342   -0.00690
 43 Sn    0.00000   -0.00474    0.03704
 44 Sn   -0.00000    0.02382   -0.05966
 45 O    -0.04755   -0.04602    0.02982
 46 O     0.04755   -0.04602    0.02982
 47 O     0.00000   -0.00360   -0.01648
 48 O     0.00000   -0.00171    1.34206
 49 Sn   -0.00000    0.00462   -2.17912
 50 Sn    0.00000   -0.01338    1.64743
 51 O    -2.41197    0.02553   -0.79375
 52 O     2.41197    0.02553   -0.79375
 53 O    -0.00000    0.01439   -0.16357
 54 O    -0.00000    0.01240    0.13446
 55 Sn    0.00000   -0.02194    0.99332
 56 Sn    0.00000   -0.10473    0.46692
 57 O    -0.96178   -0.03340   -0.08091
 58 O     0.96178   -0.03340   -0.08091
 59 O    -0.00000    0.01082   -0.58261
 60 O     0.00000   -0.00116   -0.00684
 61 Sn   -0.00000    0.01594    0.00361
 62 Sn    0.00000   -0.01415    0.00255
 63 O    -0.00342   -0.00310    0.00239
 64 O     0.00342   -0.00310    0.00239
 65 O    -0.00000    0.00880    0.02250
 66 O    -0.00000    0.01268   -0.01062
 67 Sn    0.00000   -0.00396    0.03933
 68 Sn    0.00000   -0.02229    0.04181
 69 O     0.01776    0.01256   -0.03189
 70 O    -0.01776    0.01256   -0.03189
 71 O     0.00000   -0.00847   -0.03113
 72 N    -0.00000    0.01127    0.12449
 73 N     0.00000   -0.18410   -0.23546
 74 O    -0.00000    0.06156    0.12860
 75 O    -0.00000    0.05514    0.04610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.886662   25.392411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.434705   26.392789    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.994730   27.437370    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.915335   24.457091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:10  -4.03   +inf  -458.069000    4      1      
iter:   2  08:05:00  -3.96  -3.22  -458.157185    4      1      
iter:   3  08:06:50  -4.29  -2.89  -458.082343    4      1      
iter:   4  08:08:40  -4.82  -3.58  -458.077834    3      1      
iter:   5  08:10:30  -5.28  -3.98  -458.076890    3      1      
iter:   6  08:12:20  -5.62  -4.21  -458.076116    3      1      
iter:   7  08:14:10  -5.99  -4.66  -458.075966    2      1      
iter:   8  08:16:00  -6.38  -4.80  -458.075982    2      1      
iter:   9  08:17:50  -6.46  -4.86  -458.075824    2      1      
iter:  10  08:19:40  -6.93  -5.01  -458.075917    2      1      
iter:  11  08:21:30  -7.28  -5.13  -458.075898    2      1      
iter:  12  08:23:20  -7.43  -5.17  -458.075986    2      1      

Converged after 12 iterations.

Dipole moment: (-61.808804, -42.646708, -0.733801) |e|*Ang

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

Kinetic:       +815.678497
Potential:     -770.973611
External:        +0.000000
XC:            -522.375630
Entropy (-ST):   -0.560164
Local:          +19.874840
--------------------------
Free energy:   -458.356069
Extrapolated:  -458.075986

Fermi level: -7.12835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24079    0.16774
  0   322     -7.23821    0.16667
  0   323     -7.12399    0.10869
  0   324     -6.98062    0.04130

  1   321     -7.25166    0.34416
  1   322     -7.24363    0.33779
  1   323     -7.12374    0.21711
  1   324     -6.64518    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34087
  1 Sn   -0.00000    0.00136   -2.22438
  2 Sn   -0.00000    0.01375    1.64823
  3 O    -2.39031   -0.00029   -0.77485
  4 O     2.39031   -0.00029   -0.77485
  5 O     0.00000   -0.01514   -0.16756
  6 O     0.00000   -0.01472    0.13480
  7 Sn    0.00000   -0.00257    0.95798
  8 Sn   -0.00000    0.13661    0.51199
  9 O    -0.91681    0.01609   -0.03831
 10 O     0.91681    0.01609   -0.03831
 11 O    -0.00000    0.01879   -0.56934
 12 O    -0.00000    0.00448    0.00947
 13 Sn    0.00000   -0.00263    0.00693
 14 Sn   -0.00000    0.00241    0.01702
 15 O     0.00282    0.00582   -0.00528
 16 O    -0.00282    0.00582   -0.00528
 17 O    -0.00000    0.00260    0.00471
 18 O     0.00000   -0.00347   -0.01586
 19 Sn   -0.00000    0.02718    0.08028
 20 Sn   -0.00000    0.05082   -0.16602
 21 O    -0.03872    0.04922    0.04973
 22 O     0.03872    0.04922    0.04973
 23 O    -0.00000    0.00949   -0.03790
 24 O    -0.00000    0.00003    1.29774
 25 Sn    0.00000   -0.00596   -2.17774
 26 Sn    0.00000   -0.00052    1.62339
 27 O    -2.41250   -0.02534   -0.79482
 28 O     2.41250   -0.02534   -0.79482
 29 O    -0.00000    0.00140   -0.23120
 30 O    -0.00000    0.00166    0.16144
 31 Sn   -0.00000    0.02284    0.98970
 32 Sn    0.00000   -0.02210    0.67323
 33 O    -0.95443    0.03098   -0.09362
 34 O     0.95443    0.03098   -0.09362
 35 O    -0.00000    0.00868   -0.56894
 36 O     0.00000   -0.00339   -0.01223
 37 Sn   -0.00000    0.00461   -0.00322
 38 Sn   -0.00000    0.02111   -0.00222
 39 O     0.00911   -0.00475    0.00107
 40 O    -0.00911   -0.00475    0.00107
 41 O     0.00000   -0.01406    0.02396
 42 O     0.00000   -0.01352   -0.00681
 43 Sn    0.00000   -0.00476    0.03822
 44 Sn   -0.00000    0.01818   -0.03333
 45 O    -0.05096   -0.04307    0.03374
 46 O     0.05096   -0.04307    0.03374
 47 O     0.00000   -0.00419   -0.01730
 48 O     0.00000   -0.00171    1.34175
 49 Sn   -0.00000    0.00461   -2.17936
 50 Sn    0.00000   -0.01338    1.64672
 51 O    -2.41230    0.02553   -0.79449
 52 O     2.41230    0.02553   -0.79449
 53 O    -0.00000    0.01440   -0.16393
 54 O    -0.00000    0.01240    0.13427
 55 Sn    0.00000   -0.02195    0.99306
 56 Sn    0.00000   -0.10472    0.46672
 57 O    -0.96182   -0.03342   -0.08101
 58 O     0.96182   -0.03342   -0.08101
 59 O    -0.00000    0.01082   -0.58258
 60 O     0.00000   -0.00118   -0.00674
 61 Sn   -0.00000    0.01592    0.00309
 62 Sn    0.00000   -0.01406    0.00227
 63 O    -0.00338   -0.00311    0.00244
 64 O     0.00338   -0.00311    0.00244
 65 O    -0.00000    0.00868    0.02294
 66 O    -0.00000    0.01252   -0.00989
 67 Sn    0.00000   -0.00302    0.03839
 68 Sn    0.00000   -0.02110    0.03857
 69 O     0.01874    0.01256   -0.03374
 70 O    -0.01874    0.01256   -0.03374
 71 O     0.00000   -0.00841   -0.03270
 72 N    -0.00000    0.04474    0.04145
 73 N     0.00000   -0.13996   -0.17654
 74 O    -0.00000    0.06044    0.08465
 75 O    -0.00000    0.02558    0.01467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.881330   25.395985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.434320   26.393111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.995898   27.439236    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.920360   24.459772    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:44  -3.83   +inf  -458.070129    3      1      
iter:   2  08:39:34  -3.92  -3.21  -458.152136    4      1      
iter:   3  08:41:23  -4.28  -2.90  -458.083854    4      1      
iter:   4  08:43:10  -4.75  -3.49  -458.078732    3      1      
iter:   5  08:45:02  -4.87  -3.82  -458.075306    3      1      
iter:   6  08:46:52  -5.37  -3.97  -458.076163    2      1      
iter:   7  08:48:43  -5.90  -4.30  -458.076093    3      1      
iter:   8  08:50:33  -6.34  -4.45  -458.076430    2      1      
iter:   9  08:52:24  -6.28  -4.52  -458.076225    3      1      
iter:  10  08:54:16  -6.24  -4.66  -458.076192    3      1      
iter:  11  08:56:07  -6.45  -4.79  -458.076099    3      1      
iter:  12  08:57:58  -6.98  -4.85  -458.076015    2      1      
iter:  13  08:59:49  -7.56  -4.88  -458.076278    3      1      

Converged after 13 iterations.

Dipole moment: (-61.808940, -42.647375, -0.738129) |e|*Ang

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

Kinetic:       +815.385987
Potential:     -770.741390
External:        +0.000000
XC:            -522.311930
Entropy (-ST):   -0.559809
Local:          +19.870961
--------------------------
Free energy:   -458.356183
Extrapolated:  -458.076278

Fermi level: -7.13159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24394    0.16770
  0   322     -7.24180    0.16681
  0   323     -7.12686    0.10848
  0   324     -6.98448    0.04151

  1   321     -7.25515    0.34436
  1   322     -7.24674    0.33769
  1   323     -7.12661    0.21670
  1   324     -6.64908    0.00354



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34099
  1 Sn   -0.00000    0.00136   -2.22482
  2 Sn   -0.00000    0.01375    1.64831
  3 O    -2.38951   -0.00029   -0.77371
  4 O     2.38951   -0.00029   -0.77371
  5 O     0.00000   -0.01514   -0.16665
  6 O     0.00000   -0.01473    0.13543
  7 Sn    0.00000   -0.00257    0.95786
  8 Sn   -0.00000    0.13662    0.51209
  9 O    -0.91673    0.01608   -0.03806
 10 O     0.91673    0.01608   -0.03806
 11 O    -0.00000    0.01878   -0.56914
 12 O    -0.00000    0.00450    0.00945
 13 Sn    0.00000   -0.00273    0.00688
 14 Sn   -0.00000    0.00242    0.01711
 15 O     0.00301    0.00578   -0.00525
 16 O    -0.00301    0.00578   -0.00525
 17 O    -0.00000    0.00284    0.00506
 18 O     0.00000   -0.00318   -0.01639
 19 Sn   -0.00000    0.02822    0.08308
 20 Sn   -0.00000    0.04877   -0.16532
 21 O    -0.03921    0.05020    0.05024
 22 O     0.03921    0.05020    0.05024
 23 O    -0.00000    0.01077   -0.03670
 24 O    -0.00000    0.00003    1.29787
 25 Sn    0.00000   -0.00596   -2.17817
 26 Sn    0.00000   -0.00052    1.62346
 27 O    -2.41171   -0.02534   -0.79368
 28 O     2.41171   -0.02534   -0.79368
 29 O    -0.00000    0.00140   -0.23027
 30 O    -0.00000    0.00166    0.16207
 31 Sn   -0.00000    0.02284    0.98966
 32 Sn    0.00000   -0.02211    0.67326
 33 O    -0.95434    0.03097   -0.09337
 34 O     0.95434    0.03097   -0.09337
 35 O    -0.00000    0.00868   -0.56871
 36 O     0.00000   -0.00340   -0.01237
 37 Sn   -0.00000    0.00460   -0.00289
 38 Sn   -0.00000    0.02103   -0.00242
 39 O     0.00930   -0.00473    0.00122
 40 O    -0.00930   -0.00473    0.00122
 41 O     0.00000   -0.01421    0.02404
 42 O     0.00000   -0.01361   -0.00716
 43 Sn    0.00000   -0.00468    0.04225
 44 Sn   -0.00000    0.01888    0.00137
 45 O    -0.05691   -0.03839    0.04028
 46 O     0.05691   -0.03839    0.04028
 47 O     0.00000   -0.00561   -0.01641
 48 O     0.00000   -0.00172    1.34187
 49 Sn   -0.00000    0.00461   -2.17979
 50 Sn    0.00000   -0.01338    1.64680
 51 O    -2.41152    0.02553   -0.79335
 52 O     2.41152    0.02553   -0.79335
 53 O    -0.00000    0.01439   -0.16302
 54 O    -0.00000    0.01240    0.13490
 55 Sn    0.00000   -0.02195    0.99299
 56 Sn    0.00000   -0.10473    0.46688
 57 O    -0.96173   -0.03340   -0.08076
 58 O     0.96173   -0.03340   -0.08076
 59 O    -0.00000    0.01081   -0.58239
 60 O     0.00000   -0.00118   -0.00671
 61 Sn   -0.00000    0.01607    0.00297
 62 Sn    0.00000   -0.01401    0.00192
 63 O    -0.00322   -0.00311    0.00249
 64 O     0.00322   -0.00311    0.00249
 65 O    -0.00000    0.00855    0.02291
 66 O    -0.00000    0.01224   -0.01089
 67 Sn    0.00000   -0.00385    0.04057
 68 Sn    0.00000   -0.02084    0.04204
 69 O     0.01850    0.01038   -0.03437
 70 O    -0.01850    0.01038   -0.03437
 71 O     0.00000   -0.00828   -0.03228
 72 N    -0.00000    0.00297    0.01141
 73 N     0.00000   -0.09067   -0.01289
 74 O    -0.00000    0.00116   -0.04075
 75 O     0.00000   -0.01209   -0.00534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.867746   25.398794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.428844   26.390989    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.997843   27.434328    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.927253   24.461274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:06  -3.21   +inf  -458.069608    4      1      
iter:   2  09:15:57  -3.67  -3.20  -458.158341    4      1      
iter:   3  09:17:48  -4.11  -2.88  -458.084051    4      1      
iter:   4  09:19:39  -4.56  -3.48  -458.078652    3      1      
iter:   5  09:21:29  -4.82  -3.81  -458.076465    3      1      
iter:   6  09:23:20  -5.00  -4.18  -458.075748    3      1      
iter:   7  09:25:11  -5.49  -4.21  -458.075936    3      1      
iter:   8  09:27:02  -5.84  -4.43  -458.076146    2      1      
iter:   9  09:28:53  -5.91  -4.50  -458.075997    2      1      
iter:  10  09:30:44  -6.27  -4.71  -458.076176    2      1      
iter:  11  09:32:36  -6.52  -4.73  -458.076059    2      1      
iter:  12  09:34:27  -6.84  -4.98  -458.076082    2      1      
iter:  13  09:36:18  -7.18  -5.04  -458.075985    2      1      
iter:  14  09:38:09  -7.59  -5.10  -458.076058    2      1      

Converged after 14 iterations.

Dipole moment: (-61.809057, -42.647835, -0.742422) |e|*Ang

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

Kinetic:       +815.258445
Potential:     -770.649833
External:        +0.000000
XC:            -522.281969
Entropy (-ST):   -0.560026
Local:          +19.877312
--------------------------
Free energy:   -458.356071
Extrapolated:  -458.076058

Fermi level: -7.13553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24865    0.16802
  0   322     -7.24564    0.16677
  0   323     -7.13067    0.10841
  0   324     -6.98775    0.04128

  1   321     -7.25907    0.34434
  1   322     -7.25145    0.33831
  1   323     -7.13043    0.21655
  1   324     -6.65233    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34080
  1 Sn   -0.00000    0.00137   -2.22460
  2 Sn   -0.00000    0.01375    1.64805
  3 O    -2.39025   -0.00029   -0.77440
  4 O     2.39025   -0.00029   -0.77440
  5 O     0.00000   -0.01514   -0.16703
  6 O     0.00000   -0.01472    0.13510
  7 Sn    0.00000   -0.00258    0.95809
  8 Sn   -0.00000    0.13661    0.51185
  9 O    -0.91682    0.01609   -0.03805
 10 O     0.91682    0.01609   -0.03805
 11 O    -0.00000    0.01881   -0.56914
 12 O    -0.00000    0.00447    0.00984
 13 Sn    0.00000   -0.00256    0.00658
 14 Sn   -0.00000    0.00238    0.01751
 15 O     0.00287    0.00571   -0.00499
 16 O    -0.00287    0.00571   -0.00499
 17 O    -0.00000    0.00298    0.00594
 18 O     0.00000   -0.00278   -0.01535
 19 Sn   -0.00000    0.02718    0.08147
 20 Sn   -0.00000    0.04396   -0.17049
 21 O    -0.03838    0.04887    0.04875
 22 O     0.03838    0.04887    0.04875
 23 O    -0.00000    0.01034   -0.03856
 24 O    -0.00000    0.00003    1.29768
 25 Sn    0.00000   -0.00597   -2.17794
 26 Sn    0.00000   -0.00053    1.62321
 27 O    -2.41244   -0.02533   -0.79437
 28 O     2.41244   -0.02533   -0.79437
 29 O    -0.00000    0.00140   -0.23066
 30 O    -0.00000    0.00165    0.16175
 31 Sn   -0.00000    0.02283    0.98986
 32 Sn    0.00000   -0.02211    0.67307
 33 O    -0.95444    0.03099   -0.09334
 34 O     0.95444    0.03099   -0.09334
 35 O    -0.00000    0.00867   -0.56870
 36 O     0.00000   -0.00335   -0.01182
 37 Sn   -0.00000    0.00461   -0.00392
 38 Sn   -0.00000    0.02107   -0.00234
 39 O     0.00923   -0.00465    0.00150
 40 O    -0.00923   -0.00465    0.00150
 41 O     0.00000   -0.01405    0.02491
 42 O     0.00000   -0.01392   -0.00619
 43 Sn    0.00000   -0.00495    0.03773
 44 Sn   -0.00000    0.01842    0.02160
 45 O    -0.05757   -0.03672    0.04124
 46 O     0.05757   -0.03672    0.04124
 47 O     0.00000   -0.00484   -0.01821
 48 O     0.00000   -0.00171    1.34169
 49 Sn   -0.00000    0.00461   -2.17957
 50 Sn    0.00000   -0.01338    1.64655
 51 O    -2.41224    0.02553   -0.79404
 52 O     2.41224    0.02553   -0.79404
 53 O    -0.00000    0.01439   -0.16340
 54 O    -0.00000    0.01240    0.13458
 55 Sn    0.00000   -0.02192    0.99318
 56 Sn    0.00000   -0.10471    0.46660
 57 O    -0.96183   -0.03342   -0.08074
 58 O     0.96183   -0.03342   -0.08074
 59 O    -0.00000    0.01079   -0.58240
 60 O     0.00000   -0.00120   -0.00648
 61 Sn   -0.00000    0.01591    0.00262
 62 Sn    0.00000   -0.01399    0.00206
 63 O    -0.00335   -0.00313    0.00285
 64 O     0.00335   -0.00313    0.00285
 65 O    -0.00000    0.00827    0.02355
 66 O    -0.00000    0.01206   -0.00963
 67 Sn    0.00000   -0.00251    0.04012
 68 Sn    0.00000   -0.01948    0.04053
 69 O     0.02058    0.01230   -0.03701
 70 O    -0.02058    0.01230   -0.03701
 71 O     0.00000   -0.00841   -0.03400
 72 N    -0.00000    0.11728   -0.04555
 73 N     0.00000   -0.05475    0.11463
 74 O     0.00000   -0.03929   -0.15787
 75 O     0.00000   -0.05624   -0.04419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.865551   25.398093    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.425433   26.390440    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.997808   27.430328    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.927548   24.460236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:48:42  -3.96   +inf  -458.092656    3      1      
iter:   2  09:50:33  -4.31  -3.34  -458.075884    4      1      
iter:   3  09:52:24  -4.50  -3.01  -458.077492    4      1      
iter:   4  09:54:15  -5.14  -3.89  -458.075904    3      1      
iter:   5  09:56:15  -5.17  -3.96  -458.075853    3      1      
iter:   6  09:58:06  -5.44  -4.06  -458.076513    3      1      
iter:   7  09:59:57  -6.00  -4.50  -458.076377    3      1      
iter:   8  10:01:48  -6.30  -4.51  -458.076700    3      1      
iter:   9  10:03:40  -6.32  -4.70  -458.076421    3      1      
iter:  10  10:05:31  -6.70  -4.70  -458.076479    3      1      
iter:  11  10:07:22  -6.80  -4.77  -458.076619    3      1      
iter:  12  10:09:12  -7.30  -4.86  -458.076503    2      1      
iter:  13  10:11:04  -7.36  -4.96  -458.076576    2      1      
iter:  14  10:12:55  -7.56  -5.01  -458.076505    2      1      

Converged after 14 iterations.

Dipole moment: (-61.809036, -42.647383, -0.741826) |e|*Ang

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

Kinetic:       +815.514344
Potential:     -770.855056
External:        +0.000000
XC:            -522.336298
Entropy (-ST):   -0.560096
Local:          +19.880553
--------------------------
Free energy:   -458.356553
Extrapolated:  -458.076505

Fermi level: -7.13503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24822    0.16804
  0   322     -7.24495    0.16669
  0   323     -7.13026    0.10846
  0   324     -6.98716    0.04125

  1   321     -7.25838    0.34420
  1   322     -7.25103    0.33837
  1   323     -7.13001    0.21665
  1   324     -6.65170    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34064
  1 Sn   -0.00000    0.00137   -2.22460
  2 Sn   -0.00000    0.01375    1.64758
  3 O    -2.39064   -0.00029   -0.77516
  4 O     2.39064   -0.00029   -0.77516
  5 O     0.00000   -0.01513   -0.16746
  6 O     0.00000   -0.01473    0.13491
  7 Sn    0.00000   -0.00258    0.95779
  8 Sn   -0.00000    0.13661    0.51163
  9 O    -0.91681    0.01609   -0.03825
 10 O     0.91681    0.01609   -0.03825
 11 O    -0.00000    0.01880   -0.56921
 12 O    -0.00000    0.00450    0.00959
 13 Sn    0.00000   -0.00263    0.00702
 14 Sn   -0.00000    0.00240    0.01784
 15 O     0.00287    0.00575   -0.00507
 16 O    -0.00287    0.00575   -0.00507
 17 O    -0.00000    0.00312    0.00582
 18 O     0.00000   -0.00276   -0.01471
 19 Sn   -0.00000    0.02816    0.08163
 20 Sn   -0.00000    0.04309   -0.17078
 21 O    -0.03831    0.04944    0.04892
 22 O     0.03831    0.04944    0.04892
 23 O    -0.00000    0.01091   -0.03884
 24 O    -0.00000    0.00003    1.29752
 25 Sn    0.00000   -0.00597   -2.17794
 26 Sn    0.00000   -0.00052    1.62274
 27 O    -2.41283   -0.02534   -0.79513
 28 O     2.41283   -0.02534   -0.79513
 29 O    -0.00000    0.00140   -0.23108
 30 O    -0.00000    0.00166    0.16155
 31 Sn   -0.00000    0.02283    0.98957
 32 Sn    0.00000   -0.02211    0.67285
 33 O    -0.95443    0.03099   -0.09354
 34 O     0.95443    0.03099   -0.09354
 35 O    -0.00000    0.00868   -0.56878
 36 O     0.00000   -0.00338   -0.01204
 37 Sn   -0.00000    0.00448   -0.00318
 38 Sn   -0.00000    0.02102   -0.00204
 39 O     0.00923   -0.00466    0.00147
 40 O    -0.00923   -0.00466    0.00147
 41 O     0.00000   -0.01417    0.02510
 42 O     0.00000   -0.01396   -0.00570
 43 Sn    0.00000   -0.00517    0.03763
 44 Sn   -0.00000    0.02029    0.00752
 45 O    -0.05739   -0.03762    0.04168
 46 O     0.05739   -0.03762    0.04168
 47 O     0.00000   -0.00535   -0.01815
 48 O     0.00000   -0.00170    1.34153
 49 Sn   -0.00000    0.00462   -2.17956
 50 Sn    0.00000   -0.01338    1.64608
 51 O    -2.41264    0.02553   -0.79480
 52 O     2.41264    0.02553   -0.79480
 53 O    -0.00000    0.01439   -0.16383
 54 O    -0.00000    0.01240    0.13439
 55 Sn    0.00000   -0.02193    0.99288
 56 Sn    0.00000   -0.10471    0.46641
 57 O    -0.96182   -0.03342   -0.08094
 58 O     0.96182   -0.03342   -0.08094
 59 O    -0.00000    0.01079   -0.58247
 60 O     0.00000   -0.00120   -0.00664
 61 Sn   -0.00000    0.01611    0.00295
 62 Sn    0.00000   -0.01396    0.00228
 63 O    -0.00335   -0.00317    0.00271
 64 O     0.00335   -0.00317    0.00271
 65 O    -0.00000    0.00825    0.02315
 66 O    -0.00000    0.01207   -0.00970
 67 Sn    0.00000   -0.00325    0.04075
 68 Sn    0.00000   -0.01980    0.04227
 69 O     0.02111    0.01286   -0.03681
 70 O    -0.02111    0.01286   -0.03681
 71 O     0.00000   -0.00843   -0.03303
 72 N    -0.00000    0.06803   -0.05569
 73 N     0.00000   -0.05021    0.05417
 74 O    -0.00000    0.00890   -0.06738
 75 O     0.00000   -0.05122   -0.03720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.853885   25.394153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.411420   26.386961    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.998785   27.416749    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.930687   24.457754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:56  -2.81   +inf  -458.113962    3      1      
iter:   2  10:20:47  -3.43  -3.07  -458.109300    5      1      
iter:   3  10:22:38  -3.78  -2.77  -458.082879    4      1      
iter:   4  10:24:29  -4.26  -3.44  -458.077517    3      1      
iter:   5  10:26:20  -4.17  -3.68  -458.075670    3      1      
iter:   6  10:28:11  -4.50  -3.66  -458.076697    3      1      
iter:   7  10:30:03  -5.06  -4.10  -458.076185    3      1      
iter:   8  10:31:54  -5.58  -4.16  -458.076866    3      1      
iter:   9  10:33:46  -5.61  -4.18  -458.076198    3      1      
iter:  10  10:35:37  -5.65  -4.34  -458.076126    3      1      
iter:  11  10:37:28  -5.81  -4.39  -458.076656    3      1      
iter:  12  10:39:18  -6.27  -4.39  -458.076297    3      1      
iter:  13  10:41:06  -6.64  -4.57  -458.076337    2      1      
iter:  14  10:42:57  -6.62  -4.65  -458.076107    3      1      
iter:  15  10:44:49  -6.60  -4.86  -458.076142    2      1      
iter:  16  10:46:41  -7.37  -4.95  -458.076176    2      1      
iter:  17  10:48:33  -7.65  -5.05  -458.076162    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808896, -42.650317, -0.738677) |e|*Ang

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

Kinetic:       +815.877206
Potential:     -771.138745
External:        +0.000000
XC:            -522.413168
Entropy (-ST):   -0.560248
Local:          +19.878670
--------------------------
Free energy:   -458.356286
Extrapolated:  -458.076162

Fermi level: -7.13267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24644    0.16828
  0   322     -7.24241    0.16662
  0   323     -7.12772    0.10836
  0   324     -6.98479    0.04125

  1   321     -7.25581    0.34403
  1   322     -7.24929    0.33887
  1   323     -7.12747    0.21645
  1   324     -6.64936    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33985
  1 Sn   -0.00000    0.00136   -2.22511
  2 Sn   -0.00000    0.01375    1.64697
  3 O    -2.39034   -0.00029   -0.77487
  4 O     2.39034   -0.00029   -0.77487
  5 O     0.00000   -0.01514   -0.16696
  6 O     0.00000   -0.01472    0.13522
  7 Sn    0.00000   -0.00257    0.95770
  8 Sn   -0.00000    0.13661    0.51197
  9 O    -0.91673    0.01609   -0.03821
 10 O     0.91673    0.01609   -0.03821
 11 O    -0.00000    0.01881   -0.56915
 12 O    -0.00000    0.00452    0.00934
 13 Sn    0.00000   -0.00269    0.00752
 14 Sn   -0.00000    0.00232    0.01765
 15 O     0.00277    0.00573   -0.00532
 16 O    -0.00277    0.00573   -0.00532
 17 O    -0.00000    0.00325    0.00464
 18 O     0.00000   -0.00260   -0.01542
 19 Sn   -0.00000    0.02859    0.08441
 20 Sn   -0.00000    0.04034   -0.16469
 21 O    -0.03767    0.04927    0.04855
 22 O     0.03767    0.04927    0.04855
 23 O    -0.00000    0.01119   -0.03667
 24 O    -0.00000    0.00003    1.29673
 25 Sn    0.00000   -0.00597   -2.17846
 26 Sn    0.00000   -0.00052    1.62213
 27 O    -2.41253   -0.02533   -0.79485
 28 O     2.41253   -0.02533   -0.79485
 29 O    -0.00000    0.00140   -0.23058
 30 O    -0.00000    0.00166    0.16187
 31 Sn   -0.00000    0.02283    0.98948
 32 Sn    0.00000   -0.02211    0.67313
 33 O    -0.95436    0.03099   -0.09350
 34 O     0.95436    0.03099   -0.09350
 35 O    -0.00000    0.00868   -0.56870
 36 O     0.00000   -0.00338   -0.01216
 37 Sn   -0.00000    0.00425   -0.00293
 38 Sn   -0.00000    0.02104   -0.00244
 39 O     0.00918   -0.00459    0.00126
 40 O    -0.00918   -0.00459    0.00126
 41 O     0.00000   -0.01412    0.02465
 42 O     0.00000   -0.01401   -0.00655
 43 Sn    0.00000   -0.00554    0.03964
 44 Sn   -0.00000    0.01920   -0.02165
 45 O    -0.05710   -0.03911    0.04272
 46 O     0.05710   -0.03911    0.04272
 47 O     0.00000   -0.00583   -0.01662
 48 O     0.00000   -0.00171    1.34074
 49 Sn   -0.00000    0.00462   -2.18008
 50 Sn    0.00000   -0.01338    1.64547
 51 O    -2.41234    0.02553   -0.79452
 52 O     2.41234    0.02553   -0.79452
 53 O    -0.00000    0.01439   -0.16333
 54 O    -0.00000    0.01240    0.13470
 55 Sn    0.00000   -0.02193    0.99280
 56 Sn    0.00000   -0.10471    0.46677
 57 O    -0.96174   -0.03342   -0.08090
 58 O     0.96174   -0.03342   -0.08090
 59 O    -0.00000    0.01078   -0.58239
 60 O     0.00000   -0.00122   -0.00689
 61 Sn   -0.00000    0.01642    0.00326
 62 Sn    0.00000   -0.01390    0.00192
 63 O    -0.00341   -0.00322    0.00253
 64 O     0.00341   -0.00322    0.00253
 65 O    -0.00000    0.00802    0.02188
 66 O    -0.00000    0.01188   -0.01070
 67 Sn    0.00000   -0.00318    0.04268
 68 Sn    0.00000   -0.01936    0.04795
 69 O     0.02391    0.01595   -0.03919
 70 O    -0.02391    0.01595   -0.03919
 71 O     0.00000   -0.00804   -0.03122
 72 N     0.00000   -0.10349   -0.12771
 73 N    -0.00000    0.09241   -0.05478
 74 O    -0.00000    0.05216    0.08844
 75 O     0.00000   -0.03909   -0.00751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.853663   25.390843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.411262   26.385141    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.998191   27.416275    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.927811   24.456486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:56:22  -4.24   +inf  -458.076735    3      1      
iter:   2  10:58:14  -5.03  -3.74  -458.080948    3      1      
iter:   3  11:00:05  -5.50  -3.68  -458.075990    3      1      
iter:   4  11:01:56  -5.92  -3.97  -458.077704    3      1      
iter:   5  11:03:47  -5.67  -4.08  -458.077003    3      1      
iter:   6  11:05:38  -5.74  -4.41  -458.076942    3      1      
iter:   7  11:07:29  -5.82  -4.51  -458.076667    3      1      
iter:   8  11:09:21  -6.33  -4.80  -458.076714    3      1      
iter:   9  11:11:12  -6.42  -4.79  -458.076601    3      1      
iter:  10  11:13:03  -6.99  -4.94  -458.076629    2      1      
iter:  11  11:14:55  -7.32  -4.99  -458.076596    2      1      
iter:  12  11:16:46  -7.74  -5.05  -458.076543    2      1      

Converged after 12 iterations.

Dipole moment: (-61.808762, -42.651682, -0.736243) |e|*Ang

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

Kinetic:       +815.650807
Potential:     -770.955763
External:        +0.000000
XC:            -522.364358
Entropy (-ST):   -0.560350
Local:          +19.872945
--------------------------
Free energy:   -458.356718
Extrapolated:  -458.076543

Fermi level: -7.13065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24444    0.16829
  0   322     -7.24028    0.16657
  0   323     -7.12576    0.10839
  0   324     -6.98270    0.04122

  1   321     -7.25374    0.34399
  1   322     -7.24730    0.33890
  1   323     -7.12551    0.21652
  1   324     -6.64731    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.34014
  1 Sn   -0.00000    0.00136   -2.22417
  2 Sn   -0.00000    0.01375    1.64857
  3 O    -2.38994   -0.00029   -0.77432
  4 O     2.38994   -0.00029   -0.77432
  5 O     0.00000   -0.01514   -0.16729
  6 O     0.00000   -0.01472    0.13490
  7 Sn    0.00000   -0.00258    0.95814
  8 Sn   -0.00000    0.13660    0.51227
  9 O    -0.91677    0.01609   -0.03828
 10 O     0.91677    0.01609   -0.03828
 11 O    -0.00000    0.01881   -0.56935
 12 O    -0.00000    0.00452    0.00941
 13 Sn    0.00000   -0.00272    0.00704
 14 Sn   -0.00000    0.00239    0.01729
 15 O     0.00267    0.00576   -0.00535
 16 O    -0.00267    0.00576   -0.00535
 17 O    -0.00000    0.00319    0.00460
 18 O     0.00000   -0.00282   -0.01604
 19 Sn   -0.00000    0.02782    0.08175
 20 Sn   -0.00000    0.04146   -0.16348
 21 O    -0.03734    0.04875    0.04708
 22 O     0.03734    0.04875    0.04708
 23 O    -0.00000    0.01121   -0.03565
 24 O    -0.00000    0.00003    1.29703
 25 Sn    0.00000   -0.00597   -2.17752
 26 Sn    0.00000   -0.00052    1.62373
 27 O    -2.41214   -0.02534   -0.79429
 28 O     2.41214   -0.02534   -0.79429
 29 O    -0.00000    0.00140   -0.23092
 30 O    -0.00000    0.00166    0.16153
 31 Sn   -0.00000    0.02283    0.98992
 32 Sn    0.00000   -0.02210    0.67343
 33 O    -0.95439    0.03099   -0.09357
 34 O     0.95439    0.03099   -0.09357
 35 O    -0.00000    0.00867   -0.56891
 36 O     0.00000   -0.00339   -0.01218
 37 Sn   -0.00000    0.00426   -0.00321
 38 Sn   -0.00000    0.02107   -0.00252
 39 O     0.00907   -0.00462    0.00125
 40 O    -0.00907   -0.00462    0.00125
 41 O     0.00000   -0.01422    0.02486
 42 O     0.00000   -0.01396   -0.00660
 43 Sn    0.00000   -0.00479    0.03786
 44 Sn   -0.00000    0.01857   -0.04080
 45 O    -0.05434   -0.04122    0.03906
 46 O     0.05434   -0.04122    0.03906
 47 O     0.00000   -0.00546   -0.01673
 48 O     0.00000   -0.00172    1.34103
 49 Sn   -0.00000    0.00462   -2.17914
 50 Sn    0.00000   -0.01338    1.64707
 51 O    -2.41194    0.02553   -0.79396
 52 O     2.41194    0.02553   -0.79396
 53 O    -0.00000    0.01439   -0.16366
 54 O    -0.00000    0.01240    0.13437
 55 Sn    0.00000   -0.02193    0.99326
 56 Sn    0.00000   -0.10471    0.46707
 57 O    -0.96178   -0.03343   -0.08097
 58 O     0.96178   -0.03343   -0.08097
 59 O    -0.00000    0.01079   -0.58261
 60 O     0.00000   -0.00121   -0.00688
 61 Sn   -0.00000    0.01643    0.00300
 62 Sn    0.00000   -0.01400    0.00184
 63 O    -0.00352   -0.00322    0.00248
 64 O     0.00352   -0.00322    0.00248
 65 O    -0.00000    0.00819    0.02206
 66 O    -0.00000    0.01210   -0.01081
 67 Sn    0.00000   -0.00332    0.03983
 68 Sn    0.00000   -0.01956    0.04442
 69 O     0.02425    0.01646   -0.04016
 70 O    -0.02425    0.01646   -0.04016
 71 O     0.00000   -0.00836   -0.03145
 72 N     0.00000   -0.03260    0.00187
 73 N    -0.00000    0.04812   -0.09935
 74 O    -0.00000    0.01506    0.02142
 75 O     0.00000   -0.06163    0.00722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.857933   25.385020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.415759   26.380997    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.994613   27.418285    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.917420   24.454821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:41  -3.34   +inf  -458.077036    4      1      
iter:   2  11:24:33  -4.16  -3.69  -458.082218    3      1      
iter:   3  11:26:25  -4.64  -3.63  -458.076931    3      1      
iter:   4  11:28:16  -5.01  -3.89  -458.078400    2      1      
iter:   5  11:30:08  -5.10  -3.99  -458.077627    3      1      
iter:   6  11:31:59  -5.34  -4.22  -458.077572    3      1      
iter:   7  11:33:51  -5.27  -4.32  -458.076973    3      1      
iter:   8  11:35:42  -6.04  -4.51  -458.077156    2      1      
iter:   9  11:37:34  -6.19  -4.53  -458.076865    3      1      
iter:  10  11:39:25  -6.32  -4.64  -458.077056    2      1      
iter:  11  11:41:17  -7.02  -4.83  -458.077029    2      1      
iter:  12  11:43:08  -7.05  -4.87  -458.077025    2      1      
iter:  13  11:45:00  -7.69  -5.05  -458.077033    2      1      

Converged after 13 iterations.

Dipole moment: (-61.808666, -42.649090, -0.738220) |e|*Ang

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

Kinetic:       +815.389908
Potential:     -770.758067
External:        +0.000000
XC:            -522.302912
Entropy (-ST):   -0.560368
Local:          +19.874222
--------------------------
Free energy:   -458.357217
Extrapolated:  -458.077033

Fermi level: -7.13197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24534    0.16812
  0   322     -7.24132    0.16645
  0   323     -7.12732    0.10853
  0   324     -6.98426    0.04131

  1   321     -7.25482    0.34380
  1   322     -7.24822    0.33857
  1   323     -7.12707    0.21679
  1   324     -6.64888    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34100
  1 Sn   -0.00000    0.00136   -2.22412
  2 Sn   -0.00000    0.01375    1.64891
  3 O    -2.39001   -0.00029   -0.77435
  4 O     2.39001   -0.00029   -0.77435
  5 O     0.00000   -0.01514   -0.16756
  6 O     0.00000   -0.01472    0.13468
  7 Sn    0.00000   -0.00258    0.95836
  8 Sn   -0.00000    0.13660    0.51230
  9 O    -0.91678    0.01610   -0.03836
 10 O     0.91678    0.01610   -0.03836
 11 O    -0.00000    0.01880   -0.56963
 12 O    -0.00000    0.00450    0.00911
 13 Sn    0.00000   -0.00288    0.00771
 14 Sn   -0.00000    0.00237    0.01764
 15 O     0.00263    0.00590   -0.00535
 16 O    -0.00263    0.00590   -0.00535
 17 O    -0.00000    0.00312    0.00402
 18 O     0.00000   -0.00305   -0.01599
 19 Sn   -0.00000    0.02730    0.08067
 20 Sn   -0.00000    0.04406   -0.16089
 21 O    -0.03706    0.04855    0.04682
 22 O     0.03706    0.04855    0.04682
 23 O    -0.00000    0.01053   -0.03602
 24 O    -0.00000    0.00003    1.29789
 25 Sn    0.00000   -0.00596   -2.17748
 26 Sn    0.00000   -0.00052    1.62406
 27 O    -2.41221   -0.02534   -0.79432
 28 O     2.41221   -0.02534   -0.79432
 29 O    -0.00000    0.00140   -0.23119
 30 O    -0.00000    0.00166    0.16131
 31 Sn   -0.00000    0.02284    0.99010
 32 Sn    0.00000   -0.02209    0.67348
 33 O    -0.95441    0.03099   -0.09366
 34 O     0.95441    0.03099   -0.09366
 35 O    -0.00000    0.00866   -0.56922
 36 O     0.00000   -0.00342   -0.01256
 37 Sn   -0.00000    0.00433   -0.00238
 38 Sn   -0.00000    0.02117   -0.00158
 39 O     0.00899   -0.00472    0.00118
 40 O    -0.00899   -0.00472    0.00118
 41 O     0.00000   -0.01438    0.02436
 42 O     0.00000   -0.01383   -0.00634
 43 Sn    0.00000   -0.00445    0.03680
 44 Sn   -0.00000    0.02518   -0.06997
 45 O    -0.04939   -0.04454    0.03313
 46 O     0.04939   -0.04454    0.03313
 47 O     0.00000   -0.00452   -0.01674
 48 O     0.00000   -0.00172    1.34189
 49 Sn   -0.00000    0.00461   -2.17909
 50 Sn    0.00000   -0.01338    1.64740
 51 O    -2.41201    0.02553   -0.79399
 52 O     2.41201    0.02553   -0.79399
 53 O    -0.00000    0.01439   -0.16393
 54 O    -0.00000    0.01240    0.13414
 55 Sn    0.00000   -0.02194    0.99348
 56 Sn    0.00000   -0.10472    0.46710
 57 O    -0.96179   -0.03343   -0.08105
 58 O     0.96179   -0.03343   -0.08105
 59 O    -0.00000    0.01081   -0.58288
 60 O     0.00000   -0.00116   -0.00719
 61 Sn   -0.00000    0.01647    0.00391
 62 Sn    0.00000   -0.01409    0.00302
 63 O    -0.00353   -0.00323    0.00242
 64 O     0.00353   -0.00323    0.00242
 65 O    -0.00000    0.00842    0.02174
 66 O    -0.00000    0.01240   -0.01048
 67 Sn    0.00000   -0.00364    0.03853
 68 Sn    0.00000   -0.02031    0.04251
 69 O     0.02152    0.01457   -0.03612
 70 O    -0.02152    0.01457   -0.03612
 71 O     0.00000   -0.00865   -0.03113
 72 N    -0.00000    0.08422    0.17438
 73 N     0.00000   -0.05612   -0.14740
 74 O     0.00000   -0.02098   -0.10725
 75 O    -0.00000    0.01069    0.05061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.847356   25.382690    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.408506   26.376024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.994013   27.409108    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.918715   24.454201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:15  -3.18   +inf  -458.087541    4      1      
iter:   2  12:00:06  -3.96  -3.47  -458.072101    4      1      
iter:   3  12:01:55  -4.43  -3.22  -458.078800    4      1      
iter:   4  12:03:46  -4.26  -3.89  -458.076184    3      1      
iter:   5  12:05:38  -4.88  -3.89  -458.077411    3      1      
iter:   6  12:07:30  -5.42  -4.29  -458.077354    3      1      
iter:   7  12:09:21  -5.65  -4.41  -458.077221    3      1      
iter:   8  12:11:12  -5.86  -4.51  -458.077342    3      1      
iter:   9  12:13:03  -6.09  -4.59  -458.077241    3      1      
iter:  10  12:14:55  -6.34  -4.68  -458.077352    3      1      
iter:  11  12:16:47  -6.88  -4.77  -458.077455    2      1      
iter:  12  12:18:35  -7.48  -4.75  -458.077324    2      1      

Converged after 12 iterations.

Dipole moment: (-61.808566, -42.650824, -0.736463) |e|*Ang

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

Kinetic:       +815.596332
Potential:     -770.931719
External:        +0.000000
XC:            -522.340412
Entropy (-ST):   -0.560513
Local:          +19.878732
--------------------------
Free energy:   -458.357581
Extrapolated:  -458.077324

Fermi level: -7.13039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24420    0.16829
  0   322     -7.23948    0.16634
  0   323     -7.12572    0.10851
  0   324     -6.98217    0.04113

  1   321     -7.25309    0.34369
  1   322     -7.24709    0.33893
  1   323     -7.12548    0.21676
  1   324     -6.64675    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34059
  1 Sn   -0.00000    0.00137   -2.22304
  2 Sn   -0.00000    0.01375    1.64953
  3 O    -2.39064   -0.00029   -0.77532
  4 O     2.39064   -0.00029   -0.77532
  5 O     0.00000   -0.01514   -0.16847
  6 O     0.00000   -0.01472    0.13401
  7 Sn    0.00000   -0.00258    0.95860
  8 Sn   -0.00000    0.13658    0.51240
  9 O    -0.91687    0.01610   -0.03849
 10 O     0.91687    0.01610   -0.03849
 11 O    -0.00000    0.01882   -0.56962
 12 O    -0.00000    0.00450    0.00940
 13 Sn    0.00000   -0.00278    0.00771
 14 Sn   -0.00000    0.00235    0.01758
 15 O     0.00245    0.00587   -0.00508
 16 O    -0.00245    0.00587   -0.00508
 17 O    -0.00000    0.00318    0.00467
 18 O     0.00000   -0.00299   -0.01438
 19 Sn   -0.00000    0.02657    0.07384
 20 Sn   -0.00000    0.04406   -0.16916
 21 O    -0.03568    0.04714    0.04456
 22 O     0.03568    0.04714    0.04456
 23 O    -0.00000    0.01123   -0.03956
 24 O    -0.00000    0.00003    1.29747
 25 Sn    0.00000   -0.00597   -2.17639
 26 Sn    0.00000   -0.00052    1.62469
 27 O    -2.41283   -0.02533   -0.79530
 28 O     2.41283   -0.02533   -0.79530
 29 O    -0.00000    0.00140   -0.23209
 30 O    -0.00000    0.00165    0.16064
 31 Sn   -0.00000    0.02283    0.99035
 32 Sn    0.00000   -0.02209    0.67357
 33 O    -0.95450    0.03099   -0.09378
 34 O     0.95450    0.03099   -0.09378
 35 O    -0.00000    0.00866   -0.56920
 36 O     0.00000   -0.00340   -0.01218
 37 Sn   -0.00000    0.00417   -0.00277
 38 Sn   -0.00000    0.02119   -0.00174
 39 O     0.00886   -0.00467    0.00148
 40 O    -0.00886   -0.00467    0.00148
 41 O     0.00000   -0.01430    0.02521
 42 O     0.00000   -0.01391   -0.00489
 43 Sn    0.00000   -0.00414    0.03213
 44 Sn   -0.00000    0.02094   -0.07569
 45 O    -0.04921   -0.04435    0.03479
 46 O     0.04921   -0.04435    0.03479
 47 O     0.00000   -0.00458   -0.01875
 48 O     0.00000   -0.00171    1.34148
 49 Sn   -0.00000    0.00462   -2.17802
 50 Sn    0.00000   -0.01338    1.64803
 51 O    -2.41263    0.02553   -0.79496
 52 O     2.41263    0.02553   -0.79496
 53 O    -0.00000    0.01439   -0.16484
 54 O    -0.00000    0.01240    0.13348
 55 Sn    0.00000   -0.02192    0.99370
 56 Sn    0.00000   -0.10470    0.46718
 57 O    -0.96188   -0.03344   -0.08119
 58 O     0.96188   -0.03344   -0.08119
 59 O    -0.00000    0.01080   -0.58290
 60 O     0.00000   -0.00118   -0.00701
 61 Sn   -0.00000    0.01653    0.00389
 62 Sn    0.00000   -0.01409    0.00296
 63 O    -0.00369   -0.00326    0.00275
 64 O     0.00369   -0.00326    0.00275
 65 O    -0.00000    0.00826    0.02251
 66 O    -0.00000    0.01233   -0.00882
 67 Sn    0.00000   -0.00300    0.03549
 68 Sn    0.00000   -0.01973    0.03535
 69 O     0.02315    0.01614   -0.03690
 70 O    -0.02315    0.01614   -0.03690
 71 O     0.00000   -0.00922   -0.03357
 72 N    -0.00000    0.07659    0.12126
 73 N    -0.00000    0.05368   -0.14504
 74 O     0.00000   -0.00037   -0.06638
 75 O     0.00000   -0.00648    0.04913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.841907   25.383247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.407158   26.373045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.992789   27.405611    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.920733   24.455952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:35  -3.83   +inf  -458.080890    4      1      
iter:   2  12:30:26  -4.59  -3.70  -458.074657    3      1      
iter:   3  12:32:17  -5.07  -3.60  -458.078602    3      1      
iter:   4  12:34:08  -5.34  -3.98  -458.077789    3      1      
iter:   5  12:35:59  -5.30  -4.11  -458.077471    3      1      
iter:   6  12:37:50  -5.80  -4.33  -458.077860    3      1      
iter:   7  12:39:41  -5.90  -4.61  -458.077702    3      1      
iter:   8  12:41:33  -6.17  -4.70  -458.077781    3      1      
iter:   9  12:43:25  -6.44  -4.77  -458.077841    3      1      
iter:  10  12:45:17  -6.71  -4.88  -458.077855    3      1      
iter:  11  12:47:08  -7.11  -4.92  -458.077880    2      1      
iter:  12  12:48:59  -7.13  -4.93  -458.077720    3      1      
iter:  13  12:50:51  -7.39  -5.12  -458.077825    3      1      
iter:  14  12:52:42  -8.08  -5.34  -458.077801    2      1      

Converged after 14 iterations.

Dipole moment: (-61.808710, -42.650526, -0.738360) |e|*Ang

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

Kinetic:       +815.651866
Potential:     -770.968167
External:        +0.000000
XC:            -522.360217
Entropy (-ST):   -0.560416
Local:          +19.878926
--------------------------
Free energy:   -458.358009
Extrapolated:  -458.077801

Fermi level: -7.13233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24622    0.16833
  0   322     -7.24166    0.16644
  0   323     -7.12748    0.10841
  0   324     -6.98435    0.04121

  1   321     -7.25514    0.34377
  1   322     -7.24909    0.33898
  1   323     -7.12723    0.21656
  1   324     -6.64894    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34017
  1 Sn   -0.00000    0.00137   -2.22463
  2 Sn   -0.00000    0.01375    1.64742
  3 O    -2.39049   -0.00029   -0.77499
  4 O     2.39049   -0.00029   -0.77499
  5 O     0.00000   -0.01513   -0.16732
  6 O     0.00000   -0.01472    0.13490
  7 Sn    0.00000   -0.00258    0.95804
  8 Sn   -0.00000    0.13660    0.51228
  9 O    -0.91672    0.01610   -0.03833
 10 O     0.91672    0.01610   -0.03833
 11 O    -0.00000    0.01882   -0.56944
 12 O    -0.00000    0.00452    0.00901
 13 Sn    0.00000   -0.00285    0.00832
 14 Sn   -0.00000    0.00226    0.01775
 15 O     0.00264    0.00586   -0.00536
 16 O    -0.00264    0.00586   -0.00536
 17 O    -0.00000    0.00328    0.00374
 18 O     0.00000   -0.00267   -0.01502
 19 Sn   -0.00000    0.02759    0.08089
 20 Sn   -0.00000    0.04088   -0.15834
 21 O    -0.03625    0.04768    0.04631
 22 O     0.03625    0.04768    0.04631
 23 O    -0.00000    0.01117   -0.03751
 24 O    -0.00000    0.00003    1.29705
 25 Sn    0.00000   -0.00597   -2.17797
 26 Sn    0.00000   -0.00052    1.62258
 27 O    -2.41269   -0.02533   -0.79496
 28 O     2.41269   -0.02533   -0.79496
 29 O    -0.00000    0.00140   -0.23094
 30 O    -0.00000    0.00165    0.16154
 31 Sn   -0.00000    0.02283    0.98982
 32 Sn    0.00000   -0.02211    0.67347
 33 O    -0.95436    0.03100   -0.09361
 34 O     0.95436    0.03100   -0.09361
 35 O    -0.00000    0.00866   -0.56902
 36 O     0.00000   -0.00341   -0.01244
 37 Sn   -0.00000    0.00429   -0.00245
 38 Sn   -0.00000    0.02112   -0.00201
 39 O     0.00904   -0.00467    0.00118
 40 O    -0.00904   -0.00467    0.00118
 41 O     0.00000   -0.01427    0.02397
 42 O     0.00000   -0.01389   -0.00630
 43 Sn    0.00000   -0.00560    0.03712
 44 Sn   -0.00000    0.02124   -0.04591
 45 O    -0.05143   -0.04295    0.03765
 46 O     0.05143   -0.04295    0.03765
 47 O     0.00000   -0.00526   -0.01689
 48 O     0.00000   -0.00171    1.34105
 49 Sn   -0.00000    0.00462   -2.17959
 50 Sn    0.00000   -0.01338    1.64592
 51 O    -2.41249    0.02553   -0.79463
 52 O     2.41249    0.02553   -0.79463
 53 O    -0.00000    0.01439   -0.16369
 54 O    -0.00000    0.01240    0.13438
 55 Sn    0.00000   -0.02192    0.99314
 56 Sn    0.00000   -0.10470    0.46711
 57 O    -0.96174   -0.03344   -0.08101
 58 O     0.96174   -0.03344   -0.08101
 59 O    -0.00000    0.01079   -0.58271
 60 O     0.00000   -0.00119   -0.00730
 61 Sn   -0.00000    0.01651    0.00387
 62 Sn    0.00000   -0.01393    0.00289
 63 O    -0.00350   -0.00326    0.00238
 64 O     0.00350   -0.00326    0.00238
 65 O    -0.00000    0.00811    0.02145
 66 O    -0.00000    0.01195   -0.00995
 67 Sn    0.00000   -0.00234    0.03957
 68 Sn    0.00000   -0.01808    0.04428
 69 O     0.02230    0.01536   -0.03623
 70 O    -0.02230    0.01536   -0.03623
 71 O     0.00000   -0.00851   -0.03198
 72 N     0.00000   -0.01259    0.03049
 73 N    -0.00000    0.04040   -0.04278
 74 O    -0.00000    0.01987   -0.04100
 75 O     0.00000   -0.02729    0.02034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.819790   25.380797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.398634   26.360521    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.988615   27.389350    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.923794   24.458945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:25  -2.63   +inf  -458.101349    4      1      
iter:   2  13:06:16  -3.43  -3.21  -458.080629    4      1      
iter:   3  13:08:08  -3.95  -3.04  -458.084635    4      1      
iter:   4  13:09:59  -3.83  -3.62  -458.078807    4      1      
iter:   5  13:11:50  -4.08  -3.84  -458.077344    3      1      
iter:   6  13:13:42  -5.01  -3.84  -458.078638    3      1      
iter:   7  13:15:33  -5.15  -4.12  -458.077860    3      1      
iter:   8  13:17:25  -5.22  -4.22  -458.078096    3      1      
iter:   9  13:19:16  -5.52  -4.27  -458.077923    3      1      
iter:  10  13:21:08  -5.74  -4.35  -458.078270    3      1      
iter:  11  13:22:59  -6.37  -4.39  -458.078173    2      1      
iter:  12  13:24:51  -6.29  -4.45  -458.078252    2      1      
iter:  13  13:26:42  -6.20  -4.68  -458.077922    3      1      
iter:  14  13:28:34  -7.18  -4.76  -458.078018    2      1      
iter:  15  13:30:26  -7.27  -4.90  -458.078013    2      1      
iter:  16  13:32:17  -7.43  -5.12  -458.078046    2      1      

Converged after 16 iterations.

Dipole moment: (-61.808785, -42.651965, -0.739586) |e|*Ang

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

Kinetic:       +815.863745
Potential:     -771.125789
External:        +0.000000
XC:            -522.418003
Entropy (-ST):   -0.560211
Local:          +19.882106
--------------------------
Free energy:   -458.358152
Extrapolated:  -458.078046

Fermi level: -7.13324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24758    0.16851
  0   322     -7.24256    0.16644
  0   323     -7.12795    0.10817
  0   324     -6.98536    0.04125

  1   321     -7.25603    0.34376
  1   322     -7.25043    0.33933
  1   323     -7.12770    0.21607
  1   324     -6.64995    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33994
  1 Sn   -0.00000    0.00136   -2.22474
  2 Sn   -0.00000    0.01375    1.64710
  3 O    -2.39028   -0.00029   -0.77503
  4 O     2.39028   -0.00029   -0.77503
  5 O     0.00000   -0.01513   -0.16740
  6 O     0.00000   -0.01472    0.13485
  7 Sn    0.00000   -0.00258    0.95813
  8 Sn   -0.00000    0.13659    0.51238
  9 O    -0.91676    0.01611   -0.03838
 10 O     0.91676    0.01611   -0.03838
 11 O    -0.00000    0.01885   -0.56949
 12 O    -0.00000    0.00456    0.00900
 13 Sn    0.00000   -0.00301    0.00822
 14 Sn   -0.00000    0.00217    0.01761
 15 O     0.00257    0.00589   -0.00556
 16 O    -0.00257    0.00589   -0.00556
 17 O    -0.00000    0.00383    0.00349
 18 O     0.00000   -0.00184   -0.01536
 19 Sn   -0.00000    0.02784    0.08416
 20 Sn   -0.00000    0.03443   -0.15078
 21 O    -0.03558    0.04704    0.04570
 22 O     0.03558    0.04704    0.04570
 23 O    -0.00000    0.01216   -0.03441
 24 O    -0.00000    0.00003    1.29682
 25 Sn    0.00000   -0.00597   -2.17808
 26 Sn    0.00000   -0.00052    1.62225
 27 O    -2.41248   -0.02533   -0.79500
 28 O     2.41248   -0.02533   -0.79500
 29 O    -0.00000    0.00140   -0.23102
 30 O    -0.00000    0.00165    0.16148
 31 Sn   -0.00000    0.02281    0.98990
 32 Sn    0.00000   -0.02209    0.67355
 33 O    -0.95441    0.03100   -0.09363
 34 O     0.95441    0.03100   -0.09363
 35 O    -0.00000    0.00866   -0.56901
 36 O     0.00000   -0.00342   -0.01236
 37 Sn   -0.00000    0.00423   -0.00292
 38 Sn   -0.00000    0.02121   -0.00240
 39 O     0.00901   -0.00458    0.00117
 40 O    -0.00901   -0.00458    0.00117
 41 O     0.00000   -0.01435    0.02413
 42 O     0.00000   -0.01407   -0.00652
 43 Sn    0.00000   -0.00605    0.03883
 44 Sn   -0.00000    0.02347   -0.00444
 45 O    -0.05384   -0.03954    0.04134
 46 O     0.05384   -0.03954    0.04134
 47 O     0.00000   -0.00608   -0.01421
 48 O     0.00000   -0.00170    1.34082
 49 Sn   -0.00000    0.00463   -2.17970
 50 Sn    0.00000   -0.01338    1.64560
 51 O    -2.41228    0.02553   -0.79467
 52 O     2.41228    0.02553   -0.79467
 53 O    -0.00000    0.01439   -0.16377
 54 O    -0.00000    0.01240    0.13431
 55 Sn    0.00000   -0.02191    0.99326
 56 Sn    0.00000   -0.10471    0.46725
 57 O    -0.96178   -0.03345   -0.08104
 58 O     0.96178   -0.03345   -0.08104
 59 O    -0.00000    0.01077   -0.58274
 60 O     0.00000   -0.00121   -0.00738
 61 Sn   -0.00000    0.01673    0.00361
 62 Sn    0.00000   -0.01392    0.00273
 63 O    -0.00354   -0.00338    0.00235
 64 O     0.00354   -0.00338    0.00235
 65 O    -0.00000    0.00758    0.02087
 66 O    -0.00000    0.01126   -0.01060
 67 Sn    0.00000   -0.00203    0.04175
 68 Sn    0.00000   -0.01489    0.04899
 69 O     0.02193    0.01352   -0.03577
 70 O    -0.02193    0.01352   -0.03577
 71 O     0.00000   -0.00846   -0.02939
 72 N     0.00000   -0.07523   -0.19264
 73 N    -0.00000    0.08192    0.08119
 74 O    -0.00000    0.04681    0.03054
 75 O     0.00000   -0.05422   -0.01863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.826640   25.377878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.399033   26.360934    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.988324   27.390715    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.920164   24.457475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:47  -3.88   +inf  -458.082683    3      1      
iter:   2  13:42:39  -4.50  -3.74  -458.071919    4      1      
iter:   3  13:44:30  -4.94  -3.45  -458.078528    3      1      
iter:   4  13:46:22  -5.36  -4.28  -458.077696    3      1      
iter:   5  13:48:14  -5.41  -4.31  -458.078187    2      1      
iter:   6  13:50:06  -5.72  -4.66  -458.078203    2      1      
iter:   7  13:51:53  -6.18  -4.72  -458.078150    2      1      
iter:   8  13:53:45  -6.18  -4.86  -458.078129    2      1      
iter:   9  13:55:36  -6.63  -5.03  -458.078109    2      1      
iter:  10  13:57:27  -6.94  -5.10  -458.078137    2      1      
iter:  11  13:59:15  -7.35  -5.20  -458.078179    2      1      
iter:  12  14:01:07  -7.80  -5.28  -458.078134    2      1      

Converged after 12 iterations.

Dipole moment: (-61.808681, -42.652278, -0.739637) |e|*Ang

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

Kinetic:       +815.959538
Potential:     -771.202411
External:        +0.000000
XC:            -522.434298
Entropy (-ST):   -0.560401
Local:          +19.879238
--------------------------
Free energy:   -458.358334
Extrapolated:  -458.078134

Fermi level: -7.13345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24777    0.16850
  0   322     -7.24266    0.16640
  0   323     -7.12835    0.10828
  0   324     -6.98531    0.04116

  1   321     -7.25619    0.34372
  1   322     -7.25064    0.33933
  1   323     -7.12810    0.21629
  1   324     -6.64990    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.34044
  1 Sn   -0.00000    0.00137   -2.22409
  2 Sn   -0.00000    0.01375    1.64834
  3 O    -2.39042   -0.00029   -0.77487
  4 O     2.39042   -0.00029   -0.77487
  5 O     0.00000   -0.01513   -0.16764
  6 O     0.00000   -0.01472    0.13466
  7 Sn    0.00000   -0.00259    0.95829
  8 Sn   -0.00000    0.13658    0.51233
  9 O    -0.91677    0.01611   -0.03834
 10 O     0.91677    0.01611   -0.03834
 11 O    -0.00000    0.01884   -0.56946
 12 O    -0.00000    0.00454    0.00917
 13 Sn    0.00000   -0.00297    0.00815
 14 Sn   -0.00000    0.00221    0.01755
 15 O     0.00251    0.00591   -0.00538
 16 O    -0.00251    0.00591   -0.00538
 17 O    -0.00000    0.00366    0.00372
 18 O     0.00000   -0.00220   -0.01500
 19 Sn   -0.00000    0.02728    0.08059
 20 Sn   -0.00000    0.03495   -0.15520
 21 O    -0.03548    0.04673    0.04452
 22 O     0.03548    0.04673    0.04452
 23 O    -0.00000    0.01143   -0.03675
 24 O    -0.00000    0.00003    1.29732
 25 Sn    0.00000   -0.00598   -2.17744
 26 Sn    0.00000   -0.00052    1.62349
 27 O    -2.41262   -0.02534   -0.79484
 28 O     2.41262   -0.02534   -0.79484
 29 O    -0.00000    0.00140   -0.23126
 30 O    -0.00000    0.00165    0.16129
 31 Sn   -0.00000    0.02282    0.99005
 32 Sn    0.00000   -0.02210    0.67350
 33 O    -0.95441    0.03100   -0.09360
 34 O     0.95441    0.03100   -0.09360
 35 O    -0.00000    0.00865   -0.56903
 36 O     0.00000   -0.00342   -0.01228
 37 Sn   -0.00000    0.00417   -0.00277
 38 Sn   -0.00000    0.02120   -0.00211
 39 O     0.00894   -0.00464    0.00128
 40 O    -0.00894   -0.00464    0.00128
 41 O     0.00000   -0.01439    0.02460
 42 O     0.00000   -0.01401   -0.00582
 43 Sn    0.00000   -0.00510    0.03403
 44 Sn   -0.00000    0.02629   -0.03328
 45 O    -0.05066   -0.04151    0.03602
 46 O     0.05066   -0.04151    0.03602
 47 O     0.00000   -0.00492   -0.01692
 48 O     0.00000   -0.00170    1.34133
 49 Sn   -0.00000    0.00463   -2.17906
 50 Sn    0.00000   -0.01338    1.64684
 51 O    -2.41242    0.02553   -0.79451
 52 O     2.41242    0.02553   -0.79451
 53 O    -0.00000    0.01439   -0.16402
 54 O    -0.00000    0.01240    0.13413
 55 Sn    0.00000   -0.02191    0.99339
 56 Sn    0.00000   -0.10470    0.46718
 57 O    -0.96178   -0.03345   -0.08101
 58 O     0.96178   -0.03345   -0.08101
 59 O    -0.00000    0.01078   -0.58274
 60 O     0.00000   -0.00119   -0.00724
 61 Sn   -0.00000    0.01673    0.00377
 62 Sn    0.00000   -0.01395    0.00297
 63 O    -0.00361   -0.00335    0.00244
 64 O     0.00361   -0.00335    0.00244
 65 O    -0.00000    0.00784    0.02128
 66 O    -0.00000    0.01166   -0.01005
 67 Sn    0.00000   -0.00262    0.03894
 68 Sn    0.00000   -0.01583    0.04547
 69 O     0.02127    0.01346   -0.03569
 70 O    -0.02127    0.01346   -0.03569
 71 O     0.00000   -0.00897   -0.03124
 72 N     0.00000   -0.15092   -0.22242
 73 N    -0.00000    0.14072    0.14418
 74 O    -0.00000    0.01042    0.01062
 75 O     0.00000   -0.02624    0.00159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.814834   25.371453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.393213   26.351131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.984659   27.379447    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.918499   24.457927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:44  -2.97   +inf  -458.090236    4      1      
iter:   2  14:14:35  -3.83  -3.47  -458.075157    4      1      
iter:   3  14:16:27  -4.36  -3.27  -458.082237    4      1      
iter:   4  14:18:18  -4.01  -3.82  -458.078175    3      1      
iter:   5  14:20:09  -4.86  -4.09  -458.079207    3      1      
iter:   6  14:22:01  -5.37  -4.23  -458.078550    3      1      
iter:   7  14:23:52  -5.50  -4.33  -458.078663    3      1      
iter:   8  14:25:44  -5.59  -4.49  -458.078931    3      1      
iter:   9  14:27:35  -6.01  -4.59  -458.078617    3      1      
iter:  10  14:29:27  -6.40  -4.58  -458.078862    3      1      
iter:  11  14:31:18  -6.56  -4.74  -458.078798    2      1      
iter:  12  14:33:10  -6.55  -4.83  -458.078751    2      1      
iter:  13  14:35:00  -7.03  -4.98  -458.078796    2      1      
iter:  14  14:36:52  -7.27  -5.09  -458.078664    2      1      
iter:  15  14:38:43  -7.98  -5.10  -458.078775    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808611, -42.653520, -0.737982) |e|*Ang

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

Kinetic:       +815.952084
Potential:     -771.197045
External:        +0.000000
XC:            -522.435059
Entropy (-ST):   -0.560338
Local:          +19.881414
--------------------------
Free energy:   -458.358944
Extrapolated:  -458.078775

Fermi level: -7.13185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24632    0.16856
  0   322     -7.24103    0.16638
  0   323     -7.12657    0.10818
  0   324     -6.98390    0.04122

  1   321     -7.25453    0.34368
  1   322     -7.24919    0.33945
  1   323     -7.12632    0.21609
  1   324     -6.64852    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.34008
  1 Sn   -0.00000    0.00136   -2.22421
  2 Sn   -0.00000    0.01375    1.64823
  3 O    -2.39026   -0.00029   -0.77474
  4 O     2.39026   -0.00029   -0.77474
  5 O     0.00000   -0.01513   -0.16742
  6 O     0.00000   -0.01471    0.13475
  7 Sn    0.00000   -0.00259    0.95827
  8 Sn   -0.00000    0.13657    0.51253
  9 O    -0.91671    0.01611   -0.03841
 10 O     0.91671    0.01611   -0.03841
 11 O    -0.00000    0.01885   -0.56954
 12 O    -0.00000    0.00456    0.00893
 13 Sn    0.00000   -0.00307    0.00869
 14 Sn   -0.00000    0.00211    0.01754
 15 O     0.00251    0.00596   -0.00553
 16 O    -0.00251    0.00596   -0.00553
 17 O    -0.00000    0.00388    0.00305
 18 O     0.00000   -0.00199   -0.01513
 19 Sn   -0.00000    0.02678    0.07805
 20 Sn   -0.00000    0.03526   -0.15059
 21 O    -0.03413    0.04559    0.04230
 22 O     0.03413    0.04559    0.04230
 23 O    -0.00000    0.01252   -0.03701
 24 O    -0.00000    0.00003    1.29697
 25 Sn    0.00000   -0.00597   -2.17756
 26 Sn    0.00000   -0.00052    1.62339
 27 O    -2.41246   -0.02533   -0.79471
 28 O     2.41246   -0.02533   -0.79471
 29 O    -0.00000    0.00140   -0.23104
 30 O    -0.00000    0.00165    0.16139
 31 Sn   -0.00000    0.02283    0.99000
 32 Sn    0.00000   -0.02209    0.67368
 33 O    -0.95436    0.03101   -0.09367
 34 O     0.95436    0.03101   -0.09367
 35 O    -0.00000    0.00865   -0.56910
 36 O     0.00000   -0.00344   -0.01248
 37 Sn   -0.00000    0.00405   -0.00242
 38 Sn   -0.00000    0.02125   -0.00214
 39 O     0.00894   -0.00461    0.00118
 40 O    -0.00894   -0.00461    0.00118
 41 O     0.00000   -0.01445    0.02428
 42 O     0.00000   -0.01399   -0.00606
 43 Sn    0.00000   -0.00474    0.03438
 44 Sn   -0.00000    0.02588   -0.02187
 45 O    -0.05101   -0.04024    0.03746
 46 O     0.05101   -0.04024    0.03746
 47 O     0.00000   -0.00529   -0.01688
 48 O     0.00000   -0.00171    1.34097
 49 Sn   -0.00000    0.00462   -2.17918
 50 Sn    0.00000   -0.01338    1.64673
 51 O    -2.41226    0.02553   -0.79438
 52 O     2.41226    0.02553   -0.79438
 53 O    -0.00000    0.01439   -0.16379
 54 O    -0.00000    0.01239    0.13421
 55 Sn    0.00000   -0.02191    0.99335
 56 Sn    0.00000   -0.10469    0.46742
 57 O    -0.96173   -0.03346   -0.08108
 58 O     0.96173   -0.03346   -0.08108
 59 O    -0.00000    0.01077   -0.58282
 60 O     0.00000   -0.00120   -0.00751
 61 Sn   -0.00000    0.01696    0.00412
 62 Sn    0.00000   -0.01390    0.00320
 63 O    -0.00360   -0.00342    0.00232
 64 O     0.00360   -0.00342    0.00232
 65 O    -0.00000    0.00763    0.02080
 66 O    -0.00000    0.01141   -0.01018
 67 Sn    0.00000   -0.00258    0.03844
 68 Sn    0.00000   -0.01474    0.04329
 69 O     0.02067    0.01226   -0.03464
 70 O    -0.02067    0.01226   -0.03464
 71 O     0.00000   -0.00945   -0.03167
 72 N     0.00000   -0.07832   -0.26011
 73 N    -0.00000    0.10323    0.10775
 74 O     0.00000   -0.00102    0.00767
 75 O     0.00000   -0.01216   -0.00423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.795252   25.360148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.383389   26.334312    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.978290   27.360307    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.915337   24.458501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:32  -2.51   +inf  -458.105697    4      1      
iter:   2  14:44:24  -3.37  -3.27  -458.083221    4      1      
iter:   3  14:46:16  -3.91  -3.11  -458.090384    4      1      
iter:   4  14:48:08  -3.54  -3.56  -458.080180    4      1      
iter:   5  14:49:59  -4.44  -3.98  -458.080661    3      1      
iter:   6  14:51:50  -4.85  -4.08  -458.079886    3      1      
iter:   7  14:53:40  -4.98  -4.07  -458.080508    3      1      
iter:   8  14:55:32  -5.23  -4.26  -458.080744    3      1      
iter:   9  14:57:21  -5.63  -4.33  -458.080137    3      1      
iter:  10  14:59:12  -5.95  -4.34  -458.080620    3      1      
iter:  11  15:01:04  -6.26  -4.46  -458.080461    2      1      
iter:  12  15:02:55  -6.27  -4.52  -458.080689    2      1      
iter:  13  15:04:46  -6.11  -4.55  -458.080346    3      1      
iter:  14  15:06:37  -6.72  -4.78  -458.080444    2      1      
iter:  15  15:08:29  -7.43  -4.91  -458.080422    2      1      

Converged after 15 iterations.

Dipole moment: (-61.808554, -42.655259, -0.735913) |e|*Ang

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

Kinetic:       +815.912418
Potential:     -771.162536
External:        +0.000000
XC:            -522.432065
Entropy (-ST):   -0.560404
Local:          +19.881963
--------------------------
Free energy:   -458.360624
Extrapolated:  -458.080422

Fermi level: -7.13027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24507    0.16870
  0   322     -7.23914    0.16625
  0   323     -7.12495    0.10815
  0   324     -6.98207    0.04114

  1   321     -7.25276    0.34352
  1   322     -7.24796    0.33973
  1   323     -7.12470    0.21603
  1   324     -6.64669    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33974
  1 Sn   -0.00000    0.00137   -2.22423
  2 Sn   -0.00000    0.01375    1.64786
  3 O    -2.39049   -0.00029   -0.77535
  4 O     2.39049   -0.00029   -0.77535
  5 O     0.00000   -0.01513   -0.16787
  6 O     0.00000   -0.01471    0.13438
  7 Sn    0.00000   -0.00260    0.95849
  8 Sn   -0.00000    0.13655    0.51277
  9 O    -0.91670    0.01610   -0.03857
 10 O     0.91670    0.01610   -0.03857
 11 O    -0.00000    0.01887   -0.56985
 12 O    -0.00000    0.00458    0.00848
 13 Sn    0.00000   -0.00321    0.00970
 14 Sn   -0.00000    0.00198    0.01808
 15 O     0.00235    0.00601   -0.00559
 16 O    -0.00235    0.00601   -0.00559
 17 O    -0.00000    0.00423    0.00225
 18 O     0.00000   -0.00162   -0.01392
 19 Sn   -0.00000    0.02686    0.07661
 20 Sn   -0.00000    0.03202   -0.14296
 21 O    -0.03224    0.04398    0.03980
 22 O     0.03224    0.04398    0.03980
 23 O    -0.00000    0.01318   -0.03729
 24 O    -0.00000    0.00003    1.29663
 25 Sn    0.00000   -0.00597   -2.17759
 26 Sn    0.00000   -0.00052    1.62303
 27 O    -2.41269   -0.02533   -0.79532
 28 O     2.41269   -0.02533   -0.79532
 29 O    -0.00000    0.00140   -0.23150
 30 O    -0.00000    0.00165    0.16104
 31 Sn   -0.00000    0.02283    0.99022
 32 Sn    0.00000   -0.02210    0.67393
 33 O    -0.95436    0.03102   -0.09382
 34 O     0.95436    0.03102   -0.09382
 35 O    -0.00000    0.00865   -0.56942
 36 O     0.00000   -0.00345   -0.01277
 37 Sn   -0.00000    0.00392   -0.00178
 38 Sn   -0.00000    0.02124   -0.00170
 39 O     0.00880   -0.00456    0.00117
 40 O    -0.00880   -0.00456    0.00117
 41 O     0.00000   -0.01451    0.02394
 42 O     0.00000   -0.01386   -0.00539
 43 Sn    0.00000   -0.00526    0.03318
 44 Sn   -0.00000    0.02796   -0.01358
 45 O    -0.04948   -0.03958    0.03754
 46 O     0.04948   -0.03958    0.03754
 47 O     0.00000   -0.00537   -0.01662
 48 O     0.00000   -0.00171    1.34063
 49 Sn   -0.00000    0.00462   -2.17921
 50 Sn    0.00000   -0.01338    1.64637
 51 O    -2.41249    0.02552   -0.79499
 52 O     2.41249    0.02552   -0.79499
 53 O    -0.00000    0.01438   -0.16426
 54 O    -0.00000    0.01239    0.13386
 55 Sn    0.00000   -0.02190    0.99351
 56 Sn    0.00000   -0.10466    0.46772
 57 O    -0.96174   -0.03347   -0.08124
 58 O     0.96174   -0.03347   -0.08124
 59 O    -0.00000    0.01075   -0.58314
 60 O     0.00000   -0.00121   -0.00794
 61 Sn   -0.00000    0.01722    0.00454
 62 Sn    0.00000   -0.01375    0.00407
 63 O    -0.00373   -0.00351    0.00221
 64 O     0.00373   -0.00351    0.00221
 65 O    -0.00000    0.00729    0.02018
 66 O    -0.00000    0.01094   -0.00944
 67 Sn    0.00000   -0.00221    0.03779
 68 Sn    0.00000   -0.01217    0.04285
 69 O     0.01950    0.01053   -0.03232
 70 O    -0.01950    0.01053   -0.03232
 71 O     0.00000   -0.00981   -0.03169
 72 N    -0.00000    0.01545   -0.22663
 73 N    -0.00000    0.01752    0.10267
 74 O    -0.00000    0.00067    0.05646
 75 O    -0.00000    0.01393   -0.01020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.775801   25.349010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.373502   26.317648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.971957   27.341292    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.912306   24.459049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:29  -2.51   +inf  -458.106381    4      1      
iter:   2  15:18:16  -3.36  -3.23  -458.083672    4      1      
iter:   3  15:20:06  -3.89  -3.09  -458.090378    4      1      
iter:   4  15:21:57  -3.59  -3.56  -458.081523    4      1      
iter:   5  15:23:48  -4.06  -3.85  -458.079803    2      1      
iter:   6  15:25:39  -4.85  -3.92  -458.080542    3      1      
iter:   7  15:27:31  -5.05  -4.15  -458.080093    3      1      
iter:   8  15:29:22  -5.23  -4.22  -458.080909    3      1      
iter:   9  15:31:13  -5.68  -4.27  -458.080238    3      1      
iter:  10  15:33:05  -5.77  -4.32  -458.080607    3      1      
iter:  11  15:34:56  -6.32  -4.44  -458.080553    2      1      
iter:  12  15:36:47  -6.05  -4.50  -458.080602    2      1      
iter:  13  15:38:38  -6.43  -4.68  -458.080156    2      1      
iter:  14  15:40:29  -6.95  -4.72  -458.080413    2      1      
iter:  15  15:42:21  -7.01  -4.91  -458.080408    3      1      
iter:  16  15:44:12  -7.17  -5.13  -458.080415    2      1      
iter:  17  15:46:03  -7.42  -5.23  -458.080391    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808436, -42.657466, -0.734436) |e|*Ang

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

Kinetic:       +815.845083
Potential:     -771.097893
External:        +0.000000
XC:            -522.428762
Entropy (-ST):   -0.560425
Local:          +19.881393
--------------------------
Free energy:   -458.360604
Extrapolated:  -458.080391

Fermi level: -7.12900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24427    0.16889
  0   322     -7.23765    0.16616
  0   323     -7.12343    0.10802
  0   324     -6.98094    0.04119

  1   321     -7.25122    0.34331
  1   322     -7.24716    0.34010
  1   323     -7.12318    0.21576
  1   324     -6.64559    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33992
  1 Sn   -0.00000    0.00136   -2.22412
  2 Sn   -0.00000    0.01375    1.64835
  3 O    -2.39016   -0.00029   -0.77497
  4 O     2.39016   -0.00029   -0.77497
  5 O     0.00000   -0.01512   -0.16784
  6 O     0.00000   -0.01471    0.13445
  7 Sn    0.00000   -0.00259    0.95858
  8 Sn   -0.00000    0.13655    0.51297
  9 O    -0.91671    0.01613   -0.03855
 10 O     0.91671    0.01613   -0.03855
 11 O    -0.00000    0.01889   -0.56977
 12 O    -0.00000    0.00461    0.00855
 13 Sn    0.00000   -0.00343    0.00970
 14 Sn   -0.00000    0.00190    0.01755
 15 O     0.00225    0.00614   -0.00578
 16 O    -0.00225    0.00614   -0.00578
 17 O    -0.00000    0.00460    0.00116
 18 O     0.00000   -0.00114   -0.01522
 19 Sn   -0.00000    0.02650    0.07893
 20 Sn   -0.00000    0.02727   -0.12760
 21 O    -0.03158    0.04303    0.03852
 22 O     0.03158    0.04303    0.03852
 23 O    -0.00000    0.01378   -0.03361
 24 O    -0.00000    0.00003    1.29680
 25 Sn    0.00000   -0.00597   -2.17747
 26 Sn    0.00000   -0.00052    1.62349
 27 O    -2.41236   -0.02533   -0.79494
 28 O     2.41236   -0.02533   -0.79494
 29 O    -0.00000    0.00139   -0.23145
 30 O    -0.00000    0.00165    0.16109
 31 Sn   -0.00000    0.02281    0.99031
 32 Sn    0.00000   -0.02207    0.67408
 33 O    -0.95438    0.03101   -0.09379
 34 O     0.95438    0.03101   -0.09379
 35 O    -0.00000    0.00862   -0.56931
 36 O     0.00000   -0.00350   -0.01271
 37 Sn   -0.00000    0.00384   -0.00206
 38 Sn   -0.00000    0.02145   -0.00206
 39 O     0.00871   -0.00457    0.00111
 40 O    -0.00871   -0.00457    0.00111
 41 O     0.00000   -0.01460    0.02388
 42 O     0.00000   -0.01385   -0.00599
 43 Sn    0.00000   -0.00474    0.03421
 44 Sn   -0.00000    0.02834   -0.00843
 45 O    -0.04859   -0.03941    0.03641
 46 O     0.04859   -0.03941    0.03641
 47 O     0.00000   -0.00587   -0.01442
 48 O     0.00000   -0.00171    1.34081
 49 Sn   -0.00000    0.00463   -2.17909
 50 Sn    0.00000   -0.01338    1.64684
 51 O    -2.41216    0.02553   -0.79461
 52 O     2.41216    0.02553   -0.79461
 53 O    -0.00000    0.01439   -0.16421
 54 O    -0.00000    0.01239    0.13390
 55 Sn    0.00000   -0.02189    0.99371
 56 Sn    0.00000   -0.10469    0.46793
 57 O    -0.96174   -0.03348   -0.08120
 58 O     0.96174   -0.03348   -0.08120
 59 O    -0.00000    0.01076   -0.58305
 60 O     0.00000   -0.00118   -0.00802
 61 Sn   -0.00000    0.01751    0.00469
 62 Sn    0.00000   -0.01390    0.00402
 63 O    -0.00378   -0.00362    0.00218
 64 O     0.00378   -0.00362    0.00218
 65 O    -0.00000    0.00693    0.01926
 66 O    -0.00000    0.01047   -0.01050
 67 Sn    0.00000   -0.00225    0.03731
 68 Sn    0.00000   -0.00832    0.04671
 69 O     0.01888    0.00922   -0.03186
 70 O    -0.01888    0.00922   -0.03186
 71 O     0.00000   -0.00978   -0.02888
 72 N     0.00000   -0.09998   -0.25564
 73 N    -0.00000    0.01380    0.11585
 74 O    -0.00000    0.01082   -0.01937
 75 O    -0.00000    0.02704   -0.01280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.752895   25.337179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.365571   26.299451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.965829   27.320421    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.907593   24.459582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:55  -2.42   +inf  -458.109381    4      1      
iter:   2  15:52:46  -3.28  -3.37  -458.093020    3      1      
iter:   3  15:54:38  -3.61  -3.41  -458.100408    4      1      
iter:   4  15:56:29  -3.48  -3.32  -458.080027    3      1      
iter:   5  15:58:20  -4.18  -3.65  -458.084353    3      1      
iter:   6  16:00:12  -4.76  -3.89  -458.082661    3      1      
iter:   7  16:02:03  -4.99  -4.06  -458.082703    3      1      
iter:   8  16:03:53  -4.97  -4.21  -458.082942    3      1      
iter:   9  16:05:44  -5.21  -4.27  -458.083034    3      1      
iter:  10  16:07:36  -5.81  -4.42  -458.082989    2      1      
iter:  11  16:09:27  -5.97  -4.54  -458.082849    2      1      
iter:  12  16:11:18  -5.88  -4.70  -458.082717    2      1      
iter:  13  16:13:10  -6.68  -4.82  -458.082873    2      1      
iter:  14  16:15:02  -6.84  -4.82  -458.082682    2      1      
iter:  15  16:16:54  -7.34  -4.91  -458.082770    2      1      
iter:  16  16:18:45  -7.40  -5.11  -458.082847    2      1      
iter:  17  16:20:33  -7.60  -5.12  -458.082803    2      1      

Converged after 17 iterations.

Dipole moment: (-61.808269, -42.659123, -0.728289) |e|*Ang

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

Kinetic:       +815.616238
Potential:     -770.909263
External:        +0.000000
XC:            -522.387420
Entropy (-ST):   -0.560485
Local:          +19.877884
--------------------------
Free energy:   -458.363046
Extrapolated:  -458.082803

Fermi level: -7.12382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23948    0.16905
  0   322     -7.23216    0.16603
  0   323     -7.11812    0.10795
  0   324     -6.97580    0.04120

  1   321     -7.24573    0.34307
  1   322     -7.24238    0.34043
  1   323     -7.11787    0.21561
  1   324     -6.64046    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33997
  1 Sn   -0.00000    0.00136   -2.22380
  2 Sn   -0.00000    0.01375    1.64893
  3 O    -2.39021   -0.00029   -0.77494
  4 O     2.39021   -0.00029   -0.77494
  5 O     0.00000   -0.01512   -0.16793
  6 O     0.00000   -0.01470    0.13432
  7 Sn    0.00000   -0.00260    0.95870
  8 Sn   -0.00000    0.13653    0.51316
  9 O    -0.91668    0.01614   -0.03864
 10 O     0.91668    0.01614   -0.03864
 11 O    -0.00000    0.01891   -0.56989
 12 O    -0.00000    0.00464    0.00834
 13 Sn    0.00000   -0.00359    0.01040
 14 Sn   -0.00000    0.00176    0.01746
 15 O     0.00214    0.00624   -0.00595
 16 O    -0.00214    0.00624   -0.00595
 17 O    -0.00000    0.00496    0.00002
 18 O     0.00000   -0.00071   -0.01542
 19 Sn   -0.00000    0.02544    0.07619
 20 Sn   -0.00000    0.02376   -0.11631
 21 O    -0.02913    0.04048    0.03434
 22 O     0.02913    0.04048    0.03434
 23 O    -0.00000    0.01484   -0.03367
 24 O    -0.00000    0.00003    1.29686
 25 Sn    0.00000   -0.00597   -2.17716
 26 Sn    0.00000   -0.00052    1.62407
 27 O    -2.41241   -0.02533   -0.79491
 28 O     2.41241   -0.02533   -0.79491
 29 O    -0.00000    0.00139   -0.23154
 30 O    -0.00000    0.00165    0.16095
 31 Sn   -0.00000    0.02281    0.99040
 32 Sn    0.00000   -0.02206    0.67424
 33 O    -0.95436    0.03102   -0.09388
 34 O     0.95436    0.03102   -0.09388
 35 O    -0.00000    0.00861   -0.56944
 36 O     0.00000   -0.00353   -0.01285
 37 Sn   -0.00000    0.00365   -0.00177
 38 Sn   -0.00000    0.02157   -0.00200
 39 O     0.00862   -0.00455    0.00101
 40 O    -0.00862   -0.00455    0.00101
 41 O     0.00000   -0.01464    0.02366
 42 O     0.00000   -0.01374   -0.00591
 43 Sn    0.00000   -0.00402    0.03178
 44 Sn   -0.00000    0.03059   -0.00287
 45 O    -0.04608   -0.03838    0.03396
 46 O     0.04608   -0.03838    0.03396
 47 O     0.00000   -0.00544   -0.01462
 48 O     0.00000   -0.00171    1.34086
 49 Sn   -0.00000    0.00463   -2.17877
 50 Sn    0.00000   -0.01338    1.64743
 51 O    -2.41221    0.02553   -0.79458
 52 O     2.41221    0.02553   -0.79458
 53 O    -0.00000    0.01439   -0.16430
 54 O    -0.00000    0.01239    0.13377
 55 Sn    0.00000   -0.02188    0.99382
 56 Sn    0.00000   -0.10468    0.46814
 57 O    -0.96172   -0.03350   -0.08129
 58 O     0.96172   -0.03350   -0.08129
 59 O    -0.00000    0.01076   -0.58319
 60 O     0.00000   -0.00117   -0.00832
 61 Sn   -0.00000    0.01784    0.00518
 62 Sn    0.00000   -0.01387    0.00455
 63 O    -0.00384   -0.00374    0.00206
 64 O     0.00384   -0.00374    0.00206
 65 O    -0.00000    0.00653    0.01847
 66 O    -0.00000    0.00999   -0.01057
 67 Sn    0.00000   -0.00213    0.03539
 68 Sn    0.00000   -0.00500    0.04547
 69 O     0.01720    0.00689   -0.03001
 70 O    -0.01720    0.00689   -0.03001
 71 O     0.00000   -0.01096   -0.02885
 72 N    -0.00000    0.10840   -0.01098
 73 N     0.00000   -0.29314   -0.14115
 74 O    -0.00000    0.09946    0.05319
 75 O    -0.00000    0.02349   -0.01950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.728975   25.324228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.359117   26.280467    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.958651   27.299066    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.901884   24.460097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:37  -2.38   +inf  -458.112100    4      1      
iter:   2  16:28:29  -3.22  -3.29  -458.105676    4      1      
iter:   3  16:30:20  -3.53  -3.28  -458.083284    4      1      
iter:   4  16:32:07  -3.52  -3.17  -458.083980    4      1      
iter:   5  16:33:57  -3.67  -3.55  -458.081888    3      1      
iter:   6  16:35:48  -4.64  -3.90  -458.080868    3      1      
iter:   7  16:37:39  -4.90  -4.04  -458.080753    3      1      
iter:   8  16:39:30  -4.81  -4.19  -458.080671    3      1      
iter:   9  16:41:22  -5.21  -4.26  -458.080485    3      1      
iter:  10  16:43:13  -5.71  -4.44  -458.081239    3      1      
iter:  11  16:45:05  -5.95  -4.38  -458.080224    3      1      
iter:  12  16:46:56  -6.27  -4.52  -458.080952    3      1      
iter:  13  16:48:48  -6.26  -4.55  -458.080499    3      1      
iter:  14  16:50:39  -6.67  -4.78  -458.080578    2      1      
iter:  15  16:52:30  -6.98  -5.02  -458.080597    2      1      
iter:  16  16:54:22  -7.20  -5.08  -458.080663    2      1      
iter:  17  16:56:13  -7.30  -5.12  -458.080685    2      1      
iter:  18  16:58:05  -7.82  -5.15  -458.080571    2      1      

Converged after 18 iterations.

Dipole moment: (-61.808079, -42.660681, -0.718374) |e|*Ang

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

Kinetic:       +815.232294
Potential:     -770.595396
External:        +0.000000
XC:            -522.314601
Entropy (-ST):   -0.560669
Local:          +19.877467
--------------------------
Free energy:   -458.360905
Extrapolated:  -458.080571

Fermi level: -7.11569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23177    0.16922
  0   322     -7.22347    0.16580
  0   323     -7.11007    0.10799
  0   324     -6.96751    0.04115

  1   321     -7.23713    0.34270
  1   322     -7.23468    0.34076
  1   323     -7.10981    0.21570
  1   324     -6.63219    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33995
  1 Sn   -0.00000    0.00136   -2.22328
  2 Sn   -0.00000    0.01375    1.64953
  3 O    -2.39040   -0.00029   -0.77527
  4 O     2.39040   -0.00029   -0.77527
  5 O     0.00000   -0.01512   -0.16844
  6 O     0.00000   -0.01470    0.13388
  7 Sn    0.00000   -0.00260    0.95902
  8 Sn   -0.00000    0.13651    0.51349
  9 O    -0.91671    0.01615   -0.03880
 10 O     0.91671    0.01615   -0.03880
 11 O    -0.00000    0.01893   -0.57016
 12 O    -0.00000    0.00465    0.00807
 13 Sn    0.00000   -0.00377    0.01111
 14 Sn   -0.00000    0.00166    0.01762
 15 O     0.00195    0.00637   -0.00604
 16 O    -0.00195    0.00637   -0.00604
 17 O    -0.00000    0.00535   -0.00099
 18 O     0.00000   -0.00031   -0.01516
 19 Sn   -0.00000    0.02484    0.07506
 20 Sn   -0.00000    0.01967   -0.10111
 21 O    -0.02713    0.03822    0.03110
 22 O     0.02713    0.03822    0.03110
 23 O    -0.00000    0.01543   -0.03276
 24 O    -0.00000    0.00003    1.29683
 25 Sn    0.00000   -0.00598   -2.17664
 26 Sn    0.00000   -0.00052    1.62466
 27 O    -2.41260   -0.02534   -0.79524
 28 O     2.41260   -0.02534   -0.79524
 29 O    -0.00000    0.00139   -0.23206
 30 O    -0.00000    0.00164    0.16050
 31 Sn   -0.00000    0.02280    0.99071
 32 Sn    0.00000   -0.02204    0.67454
 33 O    -0.95440    0.03102   -0.09402
 34 O     0.95440    0.03102   -0.09402
 35 O    -0.00000    0.00859   -0.56971
 36 O     0.00000   -0.00357   -0.01307
 37 Sn   -0.00000    0.00350   -0.00138
 38 Sn   -0.00000    0.02169   -0.00166
 39 O     0.00845   -0.00455    0.00102
 40 O    -0.00845   -0.00455    0.00102
 41 O     0.00000   -0.01470    0.02353
 42 O     0.00000   -0.01358   -0.00528
 43 Sn    0.00000   -0.00357    0.02967
 44 Sn   -0.00000    0.03136    0.00132
 45 O    -0.04331   -0.03770    0.03120
 46 O     0.04331   -0.03770    0.03120
 47 O     0.00000   -0.00525   -0.01390
 48 O     0.00000   -0.00171    1.34084
 49 Sn   -0.00000    0.00463   -2.17825
 50 Sn    0.00000   -0.01338    1.64802
 51 O    -2.41240    0.02553   -0.79491
 52 O     2.41240    0.02553   -0.79491
 53 O    -0.00000    0.01438   -0.16482
 54 O    -0.00000    0.01239    0.13331
 55 Sn    0.00000   -0.02187    0.99417
 56 Sn    0.00000   -0.10468    0.46850
 57 O    -0.96175   -0.03351   -0.08144
 58 O     0.96175   -0.03351   -0.08144
 59 O    -0.00000    0.01076   -0.58347
 60 O     0.00000   -0.00115   -0.00869
 61 Sn   -0.00000    0.01815    0.00568
 62 Sn    0.00000   -0.01389    0.00533
 63 O    -0.00396   -0.00385    0.00202
 64 O     0.00396   -0.00385    0.00202
 65 O    -0.00000    0.00612    0.01784
 66 O    -0.00000    0.00948   -0.01020
 67 Sn    0.00000   -0.00202    0.03293
 68 Sn    0.00000   -0.00047    0.04508
 69 O     0.01542    0.00434   -0.02777
 70 O    -0.01542    0.00434   -0.02777
 71 O     0.00000   -0.01163   -0.02777
 72 N    -0.00000    0.38227    0.33231
 73 N     0.00000   -0.63386   -0.59712
 74 O    -0.00000    0.20012    0.21494
 75 O     0.00000   -0.03587   -0.02387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.706807   25.311764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.352162   26.256614    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.950920   27.278849    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.891133   24.460223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:02:22  -2.36   +inf  -458.107991    4      1      
iter:   2  17:04:14  -3.15  -3.20  -458.085217    4      1      
iter:   3  17:06:05  -3.67  -2.98  -458.089581    4      1      
iter:   4  17:07:57  -3.65  -3.52  -458.078724    2      1      
iter:   5  17:09:48  -3.81  -3.38  -458.080817    4      1      
iter:   6  17:11:40  -4.82  -3.93  -458.080290    2      1      
iter:   7  17:13:31  -4.96  -4.10  -458.080306    3      1      
iter:   8  17:15:22  -4.99  -4.19  -458.080530    3      1      
iter:   9  17:17:14  -5.26  -4.25  -458.080690    3      1      
iter:  10  17:19:06  -5.74  -4.41  -458.080809    3      1      
iter:  11  17:20:58  -6.32  -4.43  -458.079862    3      1      
iter:  12  17:22:49  -6.62  -4.40  -458.080701    3      1      
iter:  13  17:24:42  -6.43  -4.58  -458.080519    3      1      
iter:  14  17:26:34  -6.98  -4.87  -458.080604    2      1      
iter:  15  17:28:25  -7.18  -4.92  -458.080480    2      1      
iter:  16  17:30:17  -7.37  -5.02  -458.080554    2      1      
iter:  17  17:32:09  -7.91  -5.27  -458.080565    2      1      

Converged after 17 iterations.

Dipole moment: (-61.807985, -42.663637, -0.721912) |e|*Ang

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

Kinetic:       +815.121312
Potential:     -770.511499
External:        +0.000000
XC:            -522.285352
Entropy (-ST):   -0.560615
Local:          +19.875281
--------------------------
Free energy:   -458.360872
Extrapolated:  -458.080565

Fermi level: -7.11849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23482    0.16932
  0   322     -7.22612    0.16573
  0   323     -7.11267    0.10788
  0   324     -6.97042    0.04118

  1   321     -7.23982    0.34261
  1   322     -7.23773    0.34096
  1   323     -7.11241    0.21547
  1   324     -6.63514    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33963
  1 Sn   -0.00000    0.00136   -2.22328
  2 Sn   -0.00000    0.01375    1.64942
  3 O    -2.39013   -0.00028   -0.77503
  4 O     2.39013   -0.00028   -0.77503
  5 O     0.00000   -0.01512   -0.16828
  6 O     0.00000   -0.01470    0.13392
  7 Sn    0.00000   -0.00262    0.95924
  8 Sn   -0.00000    0.13649    0.51388
  9 O    -0.91665    0.01616   -0.03885
 10 O     0.91665    0.01616   -0.03885
 11 O    -0.00000    0.01896   -0.57029
 12 O    -0.00000    0.00471    0.00779
 13 Sn    0.00000   -0.00412    0.01199
 14 Sn   -0.00000    0.00147    0.01736
 15 O     0.00184    0.00653   -0.00619
 16 O    -0.00184    0.00653   -0.00619
 17 O    -0.00000    0.00585   -0.00216
 18 O     0.00000    0.00019   -0.01518
 19 Sn   -0.00000    0.02408    0.07325
 20 Sn   -0.00000    0.01602   -0.09216
 21 O    -0.02470    0.03580    0.02818
 22 O     0.02470    0.03580    0.02818
 23 O    -0.00000    0.01637   -0.03166
 24 O    -0.00000    0.00003    1.29652
 25 Sn    0.00000   -0.00598   -2.17664
 26 Sn    0.00000   -0.00052    1.62457
 27 O    -2.41232   -0.02533   -0.79500
 28 O     2.41232   -0.02533   -0.79500
 29 O    -0.00000    0.00138   -0.23189
 30 O    -0.00000    0.00164    0.16055
 31 Sn   -0.00000    0.02280    0.99090
 32 Sn    0.00000   -0.02203    0.67493
 33 O    -0.95436    0.03103   -0.09406
 34 O     0.95436    0.03103   -0.09406
 35 O    -0.00000    0.00858   -0.56982
 36 O     0.00000   -0.00361   -0.01328
 37 Sn   -0.00000    0.00337   -0.00099
 38 Sn   -0.00000    0.02182   -0.00165
 39 O     0.00834   -0.00454    0.00097
 40 O    -0.00834   -0.00454    0.00097
 41 O     0.00000   -0.01501    0.02319
 42 O     0.00000   -0.01355   -0.00535
 43 Sn    0.00000   -0.00353    0.02939
 44 Sn   -0.00000    0.03845    0.00421
 45 O    -0.03918   -0.03915    0.02891
 46 O     0.03918   -0.03915    0.02891
 47 O     0.00000   -0.00530   -0.01319
 48 O     0.00000   -0.00171    1.34052
 49 Sn   -0.00000    0.00463   -2.17825
 50 Sn    0.00000   -0.01338    1.64793
 51 O    -2.41213    0.02552   -0.79468
 52 O     2.41213    0.02552   -0.79468
 53 O    -0.00000    0.01438   -0.16466
 54 O    -0.00000    0.01239    0.13336
 55 Sn    0.00000   -0.02186    0.99434
 56 Sn    0.00000   -0.10467    0.46899
 57 O    -0.96170   -0.03353   -0.08148
 58 O     0.96170   -0.03353   -0.08148
 59 O    -0.00000    0.01074   -0.58361
 60 O     0.00000   -0.00116   -0.00909
 61 Sn   -0.00000    0.01860    0.00627
 62 Sn    0.00000   -0.01383    0.00615
 63 O    -0.00405   -0.00401    0.00189
 64 O     0.00405   -0.00401    0.00189
 65 O    -0.00000    0.00582    0.01691
 66 O    -0.00000    0.00908   -0.01022
 67 Sn    0.00000   -0.00170    0.03220
 68 Sn   -0.00000    0.00210    0.04428
 69 O     0.01220    0.00097   -0.02294
 70 O    -0.01220    0.00097   -0.02294
 71 O     0.00000   -0.01219   -0.02703
 72 N    -0.00000    0.38252    0.21979
 73 N     0.00000   -0.59488   -0.21199
 74 O    -0.00000    0.14825   -0.12293
 75 O     0.00000   -0.06271   -0.02196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.691655   25.301861    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.342980   26.236566    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.945487   27.260245    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.878216   24.459681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:38:10  -2.51   +inf  -458.121204    4      1      
iter:   2  17:40:01  -3.21  -3.04  -458.117401    5      1      
iter:   3  17:41:52  -3.74  -2.75  -458.086979    4      1      
iter:   4  17:43:43  -4.22  -3.41  -458.081805    3      1      
iter:   5  17:45:35  -4.15  -3.54  -458.079510    3      1      
iter:   6  17:47:26  -4.38  -3.55  -458.080687    3      1      
iter:   7  17:49:17  -4.99  -3.98  -458.079922    3      1      
iter:   8  17:51:05  -5.39  -4.01  -458.080896    3      1      
iter:   9  17:52:56  -5.44  -4.07  -458.080065    3      1      
iter:  10  17:54:48  -5.50  -4.19  -458.080100    3      1      
iter:  11  17:56:39  -5.62  -4.23  -458.080716    3      1      
iter:  12  17:58:30  -6.24  -4.26  -458.080281    3      1      
iter:  13  18:00:22  -6.46  -4.39  -458.080381    2      1      
iter:  14  18:02:14  -6.36  -4.46  -458.080101    3      1      
iter:  15  18:04:02  -6.30  -4.65  -458.080133    2      1      
iter:  16  18:05:52  -6.85  -4.74  -458.080152    2      1      
iter:  17  18:07:44  -7.17  -4.86  -458.080136    2      1      
iter:  18  18:09:35  -7.24  -4.97  -458.080284    3      1      
iter:  19  18:11:27  -7.90  -5.04  -458.080209    2      1      

Converged after 19 iterations.

Dipole moment: (-61.807935, -42.665886, -0.731390) |e|*Ang

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

Kinetic:       +815.544330
Potential:     -770.849637
External:        +0.000000
XC:            -522.371560
Entropy (-ST):   -0.560752
Local:          +19.877034
--------------------------
Free energy:   -458.360585
Extrapolated:  -458.080209

Fermi level: -7.12629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24307    0.16950
  0   322     -7.23360    0.16560
  0   323     -7.12041    0.10785
  0   324     -6.97803    0.04112

  1   321     -7.24736    0.34241
  1   322     -7.24599    0.34133
  1   323     -7.12015    0.21540
  1   324     -6.64278    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33988
  1 Sn   -0.00000    0.00136   -2.22302
  2 Sn   -0.00000    0.01375    1.64966
  3 O    -2.38996   -0.00028   -0.77495
  4 O     2.38996   -0.00028   -0.77495
  5 O     0.00000   -0.01511   -0.16863
  6 O     0.00000   -0.01469    0.13356
  7 Sn    0.00000   -0.00263    0.95958
  8 Sn   -0.00000    0.13647    0.51420
  9 O    -0.91669    0.01619   -0.03896
 10 O     0.91669    0.01619   -0.03896
 11 O    -0.00000    0.01900   -0.57047
 12 O    -0.00000    0.00474    0.00776
 13 Sn    0.00000   -0.00452    0.01222
 14 Sn   -0.00000    0.00131    0.01690
 15 O     0.00165    0.00676   -0.00628
 16 O    -0.00165    0.00676   -0.00628
 17 O    -0.00000    0.00630   -0.00288
 18 O     0.00000    0.00064   -0.01552
 19 Sn   -0.00000    0.02340    0.07299
 20 Sn   -0.00000    0.01152   -0.08468
 21 O    -0.02305    0.03416    0.02586
 22 O     0.02305    0.03416    0.02586
 23 O    -0.00000    0.01681   -0.02987
 24 O    -0.00000    0.00003    1.29676
 25 Sn    0.00000   -0.00598   -2.17638
 26 Sn    0.00000   -0.00052    1.62480
 27 O    -2.41216   -0.02533   -0.79493
 28 O     2.41216   -0.02533   -0.79493
 29 O    -0.00000    0.00138   -0.23224
 30 O    -0.00000    0.00163    0.16020
 31 Sn   -0.00000    0.02280    0.99123
 32 Sn    0.00000   -0.02201    0.67524
 33 O    -0.95442    0.03102   -0.09416
 34 O     0.95442    0.03102   -0.09416
 35 O    -0.00000    0.00854   -0.57002
 36 O     0.00000   -0.00367   -0.01331
 37 Sn   -0.00000    0.00336   -0.00130
 38 Sn   -0.00000    0.02207   -0.00161
 39 O     0.00815   -0.00458    0.00100
 40 O    -0.00815   -0.00458    0.00100
 41 O     0.00000   -0.01537    0.02326
 42 O     0.00000   -0.01364   -0.00520
 43 Sn    0.00000   -0.00318    0.02978
 44 Sn   -0.00000    0.04202   -0.00260
 45 O    -0.03425   -0.04291    0.02463
 46 O     0.03425   -0.04291    0.02463
 47 O     0.00000   -0.00520   -0.01258
 48 O     0.00000   -0.00171    1.34076
 49 Sn   -0.00000    0.00464   -2.17799
 50 Sn    0.00000   -0.01338    1.64817
 51 O    -2.41196    0.02552   -0.79460
 52 O     2.41196    0.02552   -0.79460
 53 O    -0.00000    0.01439   -0.16501
 54 O    -0.00000    0.01239    0.13299
 55 Sn    0.00000   -0.02185    0.99471
 56 Sn    0.00000   -0.10468    0.46937
 57 O    -0.96175   -0.03355   -0.08160
 58 O     0.96175   -0.03355   -0.08160
 59 O    -0.00000    0.01076   -0.58382
 60 O     0.00000   -0.00113   -0.00934
 61 Sn   -0.00000    0.01896    0.00656
 62 Sn    0.00000   -0.01391    0.00692
 63 O    -0.00418   -0.00419    0.00186
 64 O     0.00418   -0.00419    0.00186
 65 O    -0.00000    0.00566    0.01629
 66 O    -0.00000    0.00881   -0.01021
 67 Sn    0.00000   -0.00148    0.03067
 68 Sn   -0.00000    0.00501    0.04323
 69 O     0.00865   -0.00254   -0.01859
 70 O    -0.00865   -0.00254   -0.01859
 71 O     0.00000   -0.01256   -0.02578
 72 N    -0.00000    0.18809   -0.22758
 73 N     0.00000   -0.22939    0.47469
 74 O    -0.00000    0.04130   -0.28081
 75 O    -0.00000    0.01702   -0.01972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.674431   25.289729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.333492   26.217382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.939248   27.239856    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.866376   24.459394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:15:15  -2.45   +inf  -458.115839    4      1      
iter:   2  18:17:07  -3.23  -3.10  -458.096539    4      1      
iter:   3  18:18:58  -3.75  -2.85  -458.088065    4      1      
iter:   4  18:20:49  -3.83  -3.45  -458.078794    3      1      
iter:   5  18:22:42  -3.92  -3.35  -458.078288    4      1      
iter:   6  18:24:33  -4.79  -3.72  -458.078297    3      1      
iter:   7  18:26:34  -4.99  -4.06  -458.078155    3      1      
iter:   8  18:28:25  -5.04  -4.09  -458.078273    3      1      
iter:   9  18:30:16  -5.27  -4.21  -458.077968    3      1      
iter:  10  18:32:08  -5.49  -4.32  -458.079798    3      1      
iter:  11  18:33:59  -6.14  -4.14  -458.078613    3      1      
iter:  12  18:35:50  -6.04  -4.37  -458.078372    3      1      
iter:  13  18:37:42  -6.69  -4.71  -458.078524    3      1      
iter:  14  18:39:33  -6.97  -4.78  -458.078413    2      1      
iter:  15  18:41:25  -7.35  -4.86  -458.078467    2      1      
iter:  16  18:43:16  -7.40  -4.95  -458.078380    3      1      
iter:  17  18:45:08  -7.51  -5.11  -458.078466    2      1      

Converged after 17 iterations.

Dipole moment: (-61.807840, -42.669244, -0.730848) |e|*Ang

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

Kinetic:       +815.701841
Potential:     -770.976981
External:        +0.000000
XC:            -522.403762
Entropy (-ST):   -0.560724
Local:          +19.880798
--------------------------
Free energy:   -458.358828
Extrapolated:  -458.078466

Fermi level: -7.12597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24291    0.16956
  0   322     -7.23314    0.16554
  0   323     -7.12007    0.10784
  0   324     -6.97764    0.04109

  1   321     -7.24693    0.34232
  1   322     -7.24583    0.34146
  1   323     -7.11981    0.21538
  1   324     -6.64238    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33959
  1 Sn   -0.00000    0.00136   -2.22334
  2 Sn   -0.00000    0.01374    1.64915
  3 O    -2.39012   -0.00028   -0.77517
  4 O     2.39012   -0.00028   -0.77517
  5 O     0.00000   -0.01511   -0.16844
  6 O     0.00000   -0.01469    0.13371
  7 Sn    0.00000   -0.00264    0.95945
  8 Sn   -0.00000    0.13644    0.51423
  9 O    -0.91661    0.01619   -0.03901
 10 O     0.91661    0.01619   -0.03901
 11 O    -0.00000    0.01902   -0.57057
 12 O    -0.00000    0.00479    0.00731
 13 Sn    0.00000   -0.00493    0.01326
 14 Sn   -0.00000    0.00114    0.01670
 15 O     0.00161    0.00695   -0.00651
 16 O    -0.00161    0.00695   -0.00651
 17 O    -0.00000    0.00683   -0.00397
 18 O    -0.00000    0.00117   -0.01526
 19 Sn   -0.00000    0.02283    0.07145
 20 Sn   -0.00000    0.00761   -0.07600
 21 O    -0.02094    0.03203    0.02297
 22 O     0.02094    0.03203    0.02297
 23 O    -0.00000    0.01725   -0.02967
 24 O    -0.00000    0.00003    1.29647
 25 Sn    0.00000   -0.00598   -2.17671
 26 Sn    0.00000   -0.00052    1.62429
 27 O    -2.41232   -0.02533   -0.79514
 28 O     2.41232   -0.02533   -0.79514
 29 O    -0.00000    0.00138   -0.23205
 30 O    -0.00000    0.00163    0.16035
 31 Sn   -0.00000    0.02280    0.99109
 32 Sn    0.00000   -0.02200    0.67529
 33 O    -0.95435    0.03103   -0.09419
 34 O     0.95435    0.03103   -0.09419
 35 O    -0.00000    0.00853   -0.57010
 36 O     0.00000   -0.00371   -0.01366
 37 Sn   -0.00000    0.00328   -0.00067
 38 Sn   -0.00000    0.02218   -0.00154
 39 O     0.00813   -0.00461    0.00085
 40 O    -0.00813   -0.00461    0.00085
 41 O     0.00000   -0.01572    0.02280
 42 O     0.00000   -0.01360   -0.00526
 43 Sn    0.00000   -0.00340    0.02912
 44 Sn   -0.00000    0.04882   -0.00403
 45 O    -0.02948   -0.04515    0.02072
 46 O     0.02948   -0.04515    0.02072
 47 O     0.00000   -0.00476   -0.01231
 48 O     0.00000   -0.00171    1.34048
 49 Sn   -0.00000    0.00464   -2.17832
 50 Sn    0.00000   -0.01338    1.64766
 51 O    -2.41212    0.02552   -0.79481
 52 O     2.41212    0.02552   -0.79481
 53 O    -0.00000    0.01439   -0.16483
 54 O    -0.00000    0.01238    0.13314
 55 Sn    0.00000   -0.02184    0.99456
 56 Sn    0.00000   -0.10466    0.46951
 57 O    -0.96168   -0.03356   -0.08164
 58 O     0.96168   -0.03356   -0.08164
 59 O    -0.00000    0.01075   -0.58392
 60 O     0.00000   -0.00113   -0.00985
 61 Sn   -0.00000    0.01942    0.00719
 62 Sn    0.00000   -0.01385    0.00783
 63 O    -0.00416   -0.00433    0.00156
 64 O     0.00416   -0.00433    0.00156
 65 O    -0.00000    0.00539    0.01528
 66 O    -0.00000    0.00837   -0.01009
 67 Sn    0.00000   -0.00107    0.02996
 68 Sn   -0.00000    0.00793    0.04263
 69 O     0.00490   -0.00604   -0.01337
 70 O    -0.00490   -0.00604   -0.01337
 71 O     0.00000   -0.01322   -0.02525
 72 N    -0.00000    0.06822   -0.39846
 73 N     0.00000   -0.11782    0.64882
 74 O    -0.00000    0.03515   -0.31922
 75 O    -0.00000    0.00449   -0.01748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.659295   25.277757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.322652   26.201372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.935315   27.221143    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.854283   24.458787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:48:57  -2.52   +inf  -458.098864    4      1      
iter:   2  18:50:49  -3.35  -3.28  -458.078169    4      1      
iter:   3  18:52:40  -3.91  -3.06  -458.083613    4      1      
iter:   4  18:54:31  -3.64  -3.62  -458.075346    3      1      
iter:   5  18:56:22  -4.22  -3.53  -458.077244    3      1      
iter:   6  18:58:14  -5.00  -3.95  -458.077367    3      1      
iter:   7  19:00:04  -5.00  -4.15  -458.077272    3      1      
iter:   8  19:01:55  -5.18  -4.26  -458.077311    3      1      
iter:   9  19:03:47  -5.43  -4.30  -458.077994    3      1      
iter:  10  19:05:38  -6.27  -4.33  -458.077237    3      1      
iter:  11  19:07:29  -6.41  -4.43  -458.077616    3      1      
iter:  12  19:09:20  -6.23  -4.47  -458.077443    2      1      
iter:  13  19:11:11  -6.55  -4.69  -458.077555    2      1      
iter:  14  19:13:02  -6.78  -4.73  -458.077416    2      1      
iter:  15  19:14:53  -7.05  -4.89  -458.077398    2      1      
iter:  16  19:16:44  -7.50  -4.99  -458.077540    2      1      

Converged after 16 iterations.

Dipole moment: (-61.807754, -42.672425, -0.730905) |e|*Ang

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

Kinetic:       +815.739035
Potential:     -771.009990
External:        +0.000000
XC:            -522.409235
Entropy (-ST):   -0.560669
Local:          +19.882985
--------------------------
Free energy:   -458.357875
Extrapolated:  -458.077540

Fermi level: -7.12596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24297    0.16959
  0   322     -7.23300    0.16548
  0   323     -7.12010    0.10786
  0   324     -6.97754    0.04107

  1   321     -7.24686    0.34228
  1   322     -7.24590    0.34152
  1   323     -7.11984    0.21543
  1   324     -6.64229    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33980
  1 Sn   -0.00000    0.00136   -2.22293
  2 Sn   -0.00000    0.01374    1.64949
  3 O    -2.39029   -0.00028   -0.77528
  4 O     2.39029   -0.00028   -0.77528
  5 O     0.00000   -0.01510   -0.16868
  6 O     0.00000   -0.01468    0.13350
  7 Sn    0.00000   -0.00266    0.95970
  8 Sn   -0.00000    0.13642    0.51439
  9 O    -0.91662    0.01620   -0.03902
 10 O     0.91662    0.01620   -0.03902
 11 O    -0.00000    0.01905   -0.57064
 12 O    -0.00000    0.00482    0.00726
 13 Sn    0.00000   -0.00526    0.01394
 14 Sn   -0.00000    0.00101    0.01663
 15 O     0.00148    0.00715   -0.00639
 16 O    -0.00148    0.00715   -0.00639
 17 O    -0.00000    0.00733   -0.00443
 18 O    -0.00000    0.00164   -0.01484
 19 Sn   -0.00000    0.02190    0.06827
 20 Sn   -0.00000    0.00373   -0.07003
 21 O    -0.01892    0.02989    0.01925
 22 O     0.01892    0.02989    0.01925
 23 O    -0.00000    0.01739   -0.03081
 24 O    -0.00000    0.00003    1.29669
 25 Sn    0.00000   -0.00598   -2.17630
 26 Sn    0.00000   -0.00052    1.62464
 27 O    -2.41249   -0.02533   -0.79525
 28 O     2.41249   -0.02533   -0.79525
 29 O    -0.00000    0.00137   -0.23229
 30 O    -0.00000    0.00163    0.16015
 31 Sn   -0.00000    0.02281    0.99131
 32 Sn    0.00000   -0.02199    0.67545
 33 O    -0.95437    0.03104   -0.09419
 34 O     0.95437    0.03104   -0.09419
 35 O    -0.00000    0.00851   -0.57020
 36 O     0.00000   -0.00377   -0.01366
 37 Sn   -0.00000    0.00319   -0.00038
 38 Sn   -0.00000    0.02231   -0.00117
 39 O     0.00802   -0.00464    0.00106
 40 O    -0.00802   -0.00464    0.00106
 41 O     0.00000   -0.01607    0.02301
 42 O     0.00000   -0.01362   -0.00476
 43 Sn    0.00000   -0.00288    0.02678
 44 Sn   -0.00000    0.05462   -0.01130
 45 O    -0.02428   -0.04787    0.01557
 46 O     0.02428   -0.04787    0.01557
 47 O     0.00000   -0.00385   -0.01353
 48 O     0.00000   -0.00170    1.34069
 49 Sn   -0.00000    0.00464   -2.17791
 50 Sn    0.00000   -0.01338    1.64800
 51 O    -2.41229    0.02552   -0.79492
 52 O     2.41229    0.02552   -0.79492
 53 O    -0.00000    0.01438   -0.16507
 54 O    -0.00000    0.01238    0.13293
 55 Sn    0.00000   -0.02183    0.99476
 56 Sn    0.00000   -0.10465    0.46974
 57 O    -0.96169   -0.03358   -0.08165
 58 O     0.96169   -0.03358   -0.08165
 59 O    -0.00000    0.01074   -0.58403
 60 O     0.00000   -0.00110   -0.01004
 61 Sn   -0.00000    0.01979    0.00767
 62 Sn    0.00000   -0.01383    0.00892
 63 O    -0.00426   -0.00447    0.00164
 64 O     0.00426   -0.00447    0.00164
 65 O    -0.00000    0.00520    0.01497
 66 O    -0.00000    0.00806   -0.00955
 67 Sn    0.00000   -0.00104    0.02773
 68 Sn   -0.00000    0.01064    0.03970
 69 O     0.00090   -0.00987   -0.00845
 70 O    -0.00090   -0.00987   -0.00845
 71 O     0.00000   -0.01403   -0.02605
 72 N    -0.00000    0.02723   -0.46160
 73 N     0.00000   -0.02184    0.84053
 74 O     0.00000   -0.03885   -0.40146
 75 O    -0.00000    0.09459   -0.01005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.645069   25.265912    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.310855   26.186686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.931215   27.201564    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.843301   24.458286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:59  -2.52   +inf  -458.104725    4      1      
iter:   2  19:27:50  -3.35  -3.18  -458.082538    4      1      
iter:   3  19:29:41  -3.90  -3.00  -458.085273    4      1      
iter:   4  19:31:32  -3.59  -3.57  -458.076776    4      1      
iter:   5  19:33:24  -4.42  -3.81  -458.079107    3      1      
iter:   6  19:35:15  -4.76  -3.92  -458.077929    3      1      
iter:   7  19:37:02  -5.02  -4.12  -458.077546    3      1      
iter:   8  19:38:54  -5.25  -4.19  -458.078290    3      1      
iter:   9  19:40:45  -5.73  -4.25  -458.077665    3      1      
iter:  10  19:42:37  -5.67  -4.29  -458.078040    3      1      
iter:  11  19:44:29  -6.10  -4.38  -458.078172    3      1      
iter:  12  19:46:20  -6.05  -4.39  -458.077400    3      1      
iter:  13  19:48:09  -6.41  -4.51  -458.077874    3      1      
iter:  14  19:49:59  -6.96  -4.83  -458.077811    2      1      
iter:  15  19:51:50  -7.26  -4.90  -458.077846    2      1      
iter:  16  19:53:41  -7.28  -5.07  -458.077820    2      1      
iter:  17  19:55:33  -7.81  -5.20  -458.077804    2      1      

Converged after 17 iterations.

Dipole moment: (-61.807665, -42.675997, -0.728615) |e|*Ang

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

Kinetic:       +815.895117
Potential:     -771.128382
External:        +0.000000
XC:            -522.448601
Entropy (-ST):   -0.560916
Local:          +19.884520
--------------------------
Free energy:   -458.358263
Extrapolated:  -458.077804

Fermi level: -7.12440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.24189    0.16978
  0   322     -7.23111    0.16535
  0   323     -7.11871    0.10795
  0   324     -6.97571    0.04098

  1   321     -7.24498    0.34202
  1   322     -7.24482    0.34190
  1   323     -7.11845    0.21562
  1   324     -6.64047    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33942
  1 Sn   -0.00000    0.00136   -2.22310
  2 Sn   -0.00000    0.01374    1.64915
  3 O    -2.39024   -0.00028   -0.77556
  4 O     2.39024   -0.00028   -0.77556
  5 O     0.00000   -0.01510   -0.16895
  6 O     0.00000   -0.01468    0.13334
  7 Sn    0.00000   -0.00266    0.95971
  8 Sn   -0.00000    0.13641    0.51457
  9 O    -0.91663    0.01622   -0.03912
 10 O     0.91663    0.01622   -0.03912
 11 O    -0.00000    0.01908   -0.57071
 12 O    -0.00000    0.00485    0.00720
 13 Sn    0.00000   -0.00564    0.01405
 14 Sn   -0.00000    0.00087    0.01598
 15 O     0.00136    0.00736   -0.00660
 16 O    -0.00136    0.00736   -0.00660
 17 O    -0.00000    0.00776   -0.00544
 18 O    -0.00000    0.00212   -0.01539
 19 Sn   -0.00000    0.02122    0.06976
 20 Sn    0.00000   -0.00007   -0.05722
 21 O    -0.01740    0.02819    0.01727
 22 O     0.01740    0.02819    0.01727
 23 O    -0.00000    0.01781   -0.02762
 24 O    -0.00000    0.00003    1.29631
 25 Sn    0.00000   -0.00598   -2.17646
 26 Sn    0.00000   -0.00052    1.62429
 27 O    -2.41243   -0.02533   -0.79553
 28 O     2.41243   -0.02533   -0.79553
 29 O    -0.00000    0.00137   -0.23256
 30 O    -0.00000    0.00163    0.15997
 31 Sn   -0.00000    0.02280    0.99133
 32 Sn    0.00000   -0.02196    0.67560
 33 O    -0.95439    0.03103   -0.09428
 34 O     0.95439    0.03103   -0.09428
 35 O    -0.00000    0.00848   -0.57026
 36 O     0.00000   -0.00383   -0.01369
 37 Sn   -0.00000    0.00318   -0.00076
 38 Sn   -0.00000    0.02255   -0.00142
 39 O     0.00791   -0.00469    0.00094
 40 O    -0.00791   -0.00469    0.00094
 41 O     0.00000   -0.01631    0.02295
 42 O     0.00000   -0.01355   -0.00495
 43 Sn    0.00000   -0.00269    0.02895
 44 Sn   -0.00000    0.05538   -0.01523
 45 O    -0.02016   -0.05058    0.01158
 46 O     0.02016   -0.05058    0.01158
 47 O     0.00000   -0.00390   -0.01174
 48 O     0.00000   -0.00171    1.34031
 49 Sn   -0.00000    0.00464   -2.17806
 50 Sn    0.00000   -0.01338    1.64767
 51 O    -2.41223    0.02552   -0.79520
 52 O     2.41223    0.02552   -0.79520
 53 O    -0.00000    0.01438   -0.16533
 54 O    -0.00000    0.01238    0.13276
 55 Sn    0.00000   -0.02182    0.99485
 56 Sn    0.00000   -0.10467    0.46996
 57 O    -0.96170   -0.03360   -0.08174
 58 O     0.96170   -0.03360   -0.08174
 59 O    -0.00000    0.01076   -0.58411
 60 O     0.00000   -0.00106   -0.01027
 61 Sn   -0.00000    0.02014    0.00774
 62 Sn    0.00000   -0.01394    0.00933
 63 O    -0.00429   -0.00462    0.00152
 64 O     0.00429   -0.00462    0.00152
 65 O    -0.00000    0.00488    0.01418
 66 O    -0.00000    0.00758   -0.00981
 67 Sn    0.00000   -0.00056    0.02665
 68 Sn   -0.00000    0.01492    0.04040
 69 O    -0.00182   -0.01270   -0.00503
 70 O     0.00182   -0.01270   -0.00503
 71 O     0.00000   -0.01432   -0.02335
 72 N     0.00000   -0.09965   -0.56405
 73 N    -0.00000    0.05471    0.90288
 74 O     0.00000   -0.06768   -0.39912
 75 O    -0.00000    0.02304   -0.02058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.630838   25.253427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.297926   26.173417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.928288   27.181536    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.831649   24.457337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:01:31  -2.52   +inf  -458.117895    4      1      
iter:   2  20:03:22  -3.28  -3.11  -458.099336    4      1      
iter:   3  20:05:13  -3.80  -2.84  -458.090294    4      1      
iter:   4  20:07:05  -3.88  -3.46  -458.081493    3      1      
iter:   5  20:08:56  -3.95  -3.39  -458.081005    4      1      
iter:   6  20:10:48  -4.83  -3.72  -458.081102    3      1      
iter:   7  20:12:39  -5.11  -4.09  -458.080918    3      1      
iter:   8  20:14:31  -5.04  -4.12  -458.081074    3      1      
iter:   9  20:16:22  -5.40  -4.24  -458.080653    3      1      
iter:  10  20:18:13  -5.68  -4.30  -458.082055    3      1      
iter:  11  20:20:04  -6.03  -4.25  -458.081339    3      1      
iter:  12  20:21:56  -6.30  -4.44  -458.081237    3      1      
iter:  13  20:23:47  -6.65  -4.71  -458.081192    2      1      
iter:  14  20:25:39  -6.72  -4.81  -458.081206    3      1      
iter:  15  20:27:30  -7.00  -4.96  -458.081085    2      1      
iter:  16  20:29:21  -7.31  -5.06  -458.081157    2      1      
iter:  17  20:31:13  -7.64  -5.19  -458.081111    2      1      

Converged after 17 iterations.

Dipole moment: (-61.807559, -42.680114, -0.723979) |e|*Ang

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

Kinetic:       +815.959848
Potential:     -771.178000
External:        +0.000000
XC:            -522.467418
Entropy (-ST):   -0.560928
Local:          +19.884923
--------------------------
Free energy:   -458.361575
Extrapolated:  -458.081111

Fermi level: -7.12039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23811    0.16988
  0   322     -7.22690    0.16526
  0   323     -7.11476    0.10798
  0   324     -6.97198    0.04107

  1   321     -7.24105    0.34208
  1   322     -7.24073    0.34184
  1   323     -7.11451    0.21568
  1   324     -6.63678    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33929
  1 Sn   -0.00000    0.00136   -2.22315
  2 Sn   -0.00000    0.01374    1.64945
  3 O    -2.39012   -0.00028   -0.77512
  4 O     2.39012   -0.00028   -0.77512
  5 O     0.00000   -0.01510   -0.16852
  6 O     0.00000   -0.01467    0.13353
  7 Sn    0.00000   -0.00267    0.95980
  8 Sn   -0.00000    0.13638    0.51470
  9 O    -0.91653    0.01623   -0.03912
 10 O     0.91653    0.01623   -0.03912
 11 O    -0.00000    0.01910   -0.57079
 12 O    -0.00000    0.00490    0.00685
 13 Sn    0.00000   -0.00599    0.01504
 14 Sn   -0.00000    0.00070    0.01579
 15 O     0.00132    0.00755   -0.00674
 16 O    -0.00132    0.00755   -0.00674
 17 O    -0.00000    0.00827   -0.00669
 18 O    -0.00000    0.00263   -0.01560
 19 Sn   -0.00000    0.02052    0.06860
 20 Sn    0.00000   -0.00381   -0.04908
 21 O    -0.01530    0.02613    0.01420
 22 O     0.01530    0.02613    0.01420
 23 O    -0.00000    0.01801   -0.02728
 24 O    -0.00000    0.00003    1.29617
 25 Sn    0.00000   -0.00599   -2.17653
 26 Sn    0.00000   -0.00052    1.62460
 27 O    -2.41232   -0.02533   -0.79509
 28 O     2.41232   -0.02533   -0.79509
 29 O    -0.00000    0.00137   -0.23213
 30 O    -0.00000    0.00162    0.16017
 31 Sn   -0.00000    0.02280    0.99137
 32 Sn    0.00000   -0.02196    0.67574
 33 O    -0.95430    0.03104   -0.09427
 34 O     0.95430    0.03104   -0.09427
 35 O    -0.00000    0.00846   -0.57037
 36 O     0.00000   -0.00388   -0.01394
 37 Sn   -0.00000    0.00305   -0.00022
 38 Sn   -0.00000    0.02267   -0.00127
 39 O     0.00787   -0.00471    0.00087
 40 O    -0.00787   -0.00471    0.00087
 41 O     0.00000   -0.01663    0.02259
 42 O     0.00000   -0.01348   -0.00524
 43 Sn    0.00000   -0.00268    0.02862
 44 Sn   -0.00000    0.06022   -0.02424
 45 O    -0.01510   -0.05351    0.00661
 46 O     0.01510   -0.05351    0.00661
 47 O     0.00000   -0.00316   -0.01197
 48 O     0.00000   -0.00171    1.34017
 49 Sn   -0.00000    0.00464   -2.17813
 50 Sn    0.00000   -0.01338    1.64797
 51 O    -2.41211    0.02552   -0.79476
 52 O     2.41211    0.02552   -0.79476
 53 O    -0.00000    0.01438   -0.16491
 54 O    -0.00000    0.01238    0.13294
 55 Sn    0.00000   -0.02182    0.99488
 56 Sn    0.00000   -0.10465    0.47019
 57 O    -0.96161   -0.03362   -0.08174
 58 O     0.96161   -0.03362   -0.08174
 59 O    -0.00000    0.01075   -0.58422
 60 O     0.00000   -0.00105   -0.01070
 61 Sn   -0.00000    0.02059    0.00831
 62 Sn    0.00000   -0.01387    0.01023
 63 O    -0.00429   -0.00477    0.00131
 64 O     0.00429   -0.00477    0.00131
 65 O    -0.00000    0.00460    0.01323
 66 O    -0.00000    0.00710   -0.00995
 67 Sn    0.00000   -0.00018    0.02548
 68 Sn   -0.00000    0.01828    0.03927
 69 O    -0.00511   -0.01580   -0.00083
 70 O     0.00511   -0.01580   -0.00083
 71 O     0.00000   -0.01507   -0.02264
 72 N     0.00000   -0.09740   -0.50364
 73 N    -0.00000    0.07127    0.80979
 74 O     0.00000   -0.12105   -0.31820
 75 O    -0.00000    0.00931   -0.02328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.617496   25.241339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.284278   26.162245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.926017   27.161268    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.820313   24.456431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:40  -2.54   +inf  -458.123991    4      1      
iter:   2  20:40:29  -3.27  -3.08  -458.106102    4      1      
iter:   3  20:42:20  -3.78  -2.82  -458.094063    4      1      
iter:   4  20:44:12  -3.91  -3.43  -458.084577    3      1      
iter:   5  20:46:04  -3.92  -3.40  -458.083587    4      1      
iter:   6  20:47:55  -4.78  -3.70  -458.083503    3      1      
iter:   7  20:49:47  -5.12  -4.07  -458.083285    3      1      
iter:   8  20:51:38  -5.01  -4.08  -458.083513    3      1      
iter:   9  20:53:28  -5.37  -4.24  -458.083087    3      1      
iter:  10  20:55:16  -5.58  -4.26  -458.084037    3      1      
iter:  11  20:57:08  -5.88  -4.34  -458.083696    3      1      
iter:  12  20:58:59  -6.31  -4.44  -458.083585    3      1      
iter:  13  21:00:51  -6.63  -4.68  -458.083517    2      1      
iter:  14  21:02:42  -6.80  -4.79  -458.083565    3      1      
iter:  15  21:04:33  -6.73  -4.89  -458.083439    2      1      
iter:  16  21:06:21  -7.42  -5.07  -458.083472    2      1      

Converged after 16 iterations.

Dipole moment: (-61.807457, -42.684497, -0.716648) |e|*Ang

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

Kinetic:       +816.064881
Potential:     -771.254604
External:        +0.000000
XC:            -522.498345
Entropy (-ST):   -0.560879
Local:          +19.885036
--------------------------
Free energy:   -458.363911
Extrapolated:  -458.083472

Fermi level: -7.11429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.23213    0.16992
  0   322     -7.22065    0.16519
  0   323     -7.10878    0.10805
  0   324     -6.96595    0.04109

  1   321     -7.23507    0.34218
  1   322     -7.23450    0.34173
  1   323     -7.10853    0.21582
  1   324     -6.63076    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33903
  1 Sn   -0.00000    0.00136   -2.22316
  2 Sn   -0.00000    0.01374    1.64944
  3 O    -2.39015   -0.00028   -0.77530
  4 O     2.39015   -0.00028   -0.77530
  5 O     0.00000   -0.01510   -0.16866
  6 O     0.00000   -0.01467    0.13339
  7 Sn    0.00000   -0.00268    0.95991
  8 Sn   -0.00000    0.13635    0.51485
  9 O    -0.91652    0.01623   -0.03921
 10 O     0.91652    0.01623   -0.03921
 11 O    -0.00000    0.01912   -0.57091
 12 O    -0.00000    0.00493    0.00661
 13 Sn    0.00000   -0.00634    0.01573
 14 Sn   -0.00000    0.00055    0.01550
 15 O     0.00122    0.00775   -0.00682
 16 O    -0.00122    0.00775   -0.00682
 17 O    -0.00000    0.00881   -0.00751
 18 O    -0.00000    0.00318   -0.01534
 19 Sn   -0.00000    0.01990    0.06769
 20 Sn    0.00000   -0.00744   -0.04179
 21 O    -0.01339    0.02427    0.01130
 22 O     0.01339    0.02427    0.01130
 23 O    -0.00000    0.01829   -0.02676
 24 O    -0.00000    0.00003    1.29591
 25 Sn    0.00000   -0.00599   -2.17654
 26 Sn    0.00000   -0.00051    1.62459
 27 O    -2.41235   -0.02533   -0.79526
 28 O     2.41235   -0.02533   -0.79526
 29 O    -0.00000    0.00136   -0.23227
 30 O    -0.00000    0.00162    0.16003
 31 Sn   -0.00000    0.02281    0.99146
 32 Sn    0.00000   -0.02195    0.67590
 33 O    -0.95430    0.03105   -0.09435
 34 O     0.95430    0.03105   -0.09435
 35 O    -0.00000    0.00845   -0.57050
 36 O     0.00000   -0.00393   -0.01408
 37 Sn   -0.00000    0.00296    0.00002
 38 Sn   -0.00000    0.02280   -0.00120
 39 O     0.00779   -0.00473    0.00088
 40 O    -0.00779   -0.00473    0.00088
 41 O     0.00000   -0.01693    0.02255
 42 O     0.00000   -0.01347   -0.00507
 43 Sn    0.00000   -0.00269    0.02869
 44 Sn   -0.00000    0.06492   -0.03103
 45 O    -0.01027   -0.05633    0.00214
 46 O     0.01027   -0.05633    0.00214
 47 O     0.00000   -0.00260   -0.01152
 48 O     0.00000   -0.00171    1.33991
 49 Sn   -0.00000    0.00465   -2.17814
 50 Sn    0.00000   -0.01338    1.64796
 51 O    -2.41214    0.02552   -0.79494
 52 O     2.41214    0.02552   -0.79494
 53 O    -0.00000    0.01438   -0.16505
 54 O    -0.00000    0.01238    0.13280
 55 Sn    0.00000   -0.02181    0.99498
 56 Sn    0.00000   -0.10464    0.47042
 57 O    -0.96161   -0.03363   -0.08182
 58 O     0.96161   -0.03363   -0.08182
 59 O    -0.00000    0.01075   -0.58436
 60 O     0.00000   -0.00104   -0.01102
 61 Sn   -0.00000    0.02099    0.00866
 62 Sn    0.00000   -0.01385    0.01102
 63 O    -0.00433   -0.00493    0.00122
 64 O     0.00433   -0.00493    0.00122
 65 O    -0.00000    0.00428    0.01259
 66 O    -0.00000    0.00666   -0.00970
 67 Sn    0.00000    0.00013    0.02449
 68 Sn   -0.00000    0.02173    0.03840
 69 O    -0.00840   -0.01895    0.00386
 70 O     0.00840   -0.01895    0.00386
 71 O     0.00000   -0.01571   -0.02165
 72 N     0.00000   -0.07588   -0.45254
 73 N    -0.00000    0.11348    0.59834
 74 O     0.00000   -0.10989   -0.19275
 75 O    -0.00000    0.08335   -0.02728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.607446   25.228791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.269702   26.154989    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.925677   27.142713    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.810423   24.455083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:11:55  -2.60   +inf  -458.114119    4      1      
iter:   2  21:13:46  -3.33  -3.20  -458.091403    4      1      
iter:   3  21:15:38  -3.80  -2.97  -458.094576    4      1      
iter:   4  21:17:29  -3.78  -3.54  -458.084914    3      1      
iter:   5  21:19:21  -3.91  -3.41  -458.086516    4      1      
iter:   6  21:21:12  -4.91  -3.93  -458.086076    2      1      
iter:   7  21:23:03  -5.16  -4.06  -458.086081    3      1      
iter:   8  21:24:55  -5.14  -4.18  -458.086268    3      1      
iter:   9  21:26:46  -5.49  -4.29  -458.085797    2      1      
iter:  10  21:28:38  -5.61  -4.39  -458.086383    3      1      
iter:  11  21:30:29  -6.21  -4.49  -458.086234    2      1      
iter:  12  21:32:21  -6.34  -4.58  -458.086130    3      1      
iter:  13  21:34:13  -6.70  -4.90  -458.086110    2      1      
iter:  14  21:36:05  -7.17  -4.95  -458.086206    2      1      
iter:  15  21:37:56  -7.51  -5.07  -458.086091    2      1      

Converged after 15 iterations.

Dipole moment: (-61.807324, -42.688958, -0.707558) |e|*Ang

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

Kinetic:       +816.049991
Potential:     -771.237086
External:        +0.000000
XC:            -522.502935
Entropy (-ST):   -0.561016
Local:          +19.884447
--------------------------
Free energy:   -458.366598
Extrapolated:  -458.086091

Fermi level: -7.10708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.22510    0.16999
  0   322     -7.21324    0.16511
  0   323     -7.10187    0.10822
  0   324     -6.95840    0.04098

  1   321     -7.22805    0.34233
  1   322     -7.22717    0.34164
  1   323     -7.10163    0.21616
  1   324     -6.62320    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33879
  1 Sn   -0.00000    0.00136   -2.22275
  2 Sn   -0.00000    0.01374    1.64981
  3 O    -2.39040   -0.00028   -0.77570
  4 O     2.39040   -0.00028   -0.77570
  5 O     0.00000   -0.01509   -0.16897
  6 O     0.00000   -0.01467    0.13313
  7 Sn    0.00000   -0.00269    0.96008
  8 Sn   -0.00000    0.13633    0.51491
  9 O    -0.91654    0.01624   -0.03927
 10 O     0.91654    0.01624   -0.03927
 11 O    -0.00000    0.01914   -0.57100
 12 O    -0.00000    0.00495    0.00659
 13 Sn    0.00000   -0.00658    0.01609
 14 Sn   -0.00000    0.00046    0.01534
 15 O     0.00107    0.00790   -0.00677
 16 O    -0.00107    0.00790   -0.00677
 17 O    -0.00000    0.00924   -0.00802
 18 O    -0.00000    0.00354   -0.01495
 19 Sn   -0.00000    0.01895    0.06504
 20 Sn    0.00000   -0.01021   -0.03696
 21 O    -0.01152    0.02230    0.00770
 22 O     0.01152    0.02230    0.00770
 23 O    -0.00000    0.01829   -0.02685
 24 O    -0.00000    0.00003    1.29568
 25 Sn    0.00000   -0.00599   -2.17613
 26 Sn    0.00000   -0.00051    1.62496
 27 O    -2.41260   -0.02533   -0.79567
 28 O     2.41260   -0.02533   -0.79567
 29 O    -0.00000    0.00136   -0.23259
 30 O    -0.00000    0.00162    0.15977
 31 Sn   -0.00000    0.02281    0.99162
 32 Sn    0.00000   -0.02194    0.67595
 33 O    -0.95434    0.03106   -0.09440
 34 O     0.95434    0.03106   -0.09440
 35 O    -0.00000    0.00843   -0.57060
 36 O     0.00000   -0.00397   -0.01402
 37 Sn   -0.00000    0.00283    0.00007
 38 Sn   -0.00000    0.02290   -0.00095
 39 O     0.00766   -0.00475    0.00100
 40 O    -0.00766   -0.00475    0.00100
 41 O     0.00000   -0.01715    0.02286
 42 O     0.00000   -0.01341   -0.00458
 43 Sn    0.00000   -0.00203    0.02689
 44 Sn   -0.00000    0.06895   -0.04665
 45 O    -0.00524   -0.05888   -0.00351
 46 O     0.00524   -0.05888   -0.00351
 47 O     0.00000   -0.00161   -0.01222
 48 O     0.00000   -0.00171    1.33968
 49 Sn   -0.00000    0.00465   -2.17773
 50 Sn    0.00000   -0.01338    1.64834
 51 O    -2.41240    0.02552   -0.79534
 52 O     2.41240    0.02552   -0.79534
 53 O    -0.00000    0.01438   -0.16537
 54 O    -0.00000    0.01238    0.13254
 55 Sn    0.00000   -0.02181    0.99513
 56 Sn    0.00000   -0.10463    0.47053
 57 O    -0.96164   -0.03365   -0.08189
 58 O     0.96164   -0.03365   -0.08189
 59 O    -0.00000    0.01075   -0.58447
 60 O     0.00000   -0.00102   -0.01112
 61 Sn   -0.00000    0.02133    0.00881
 62 Sn    0.00000   -0.01385    0.01183
 63 O    -0.00443   -0.00504    0.00126
 64 O     0.00443   -0.00504    0.00126
 65 O    -0.00000    0.00403    0.01237
 66 O    -0.00000    0.00632   -0.00917
 67 Sn    0.00000    0.00009    0.02211
 68 Sn   -0.00000    0.02469    0.03572
 69 O    -0.01118   -0.02160    0.00712
 70 O     0.01118   -0.02160    0.00712
 71 O     0.00000   -0.01648   -0.02152
 72 N     0.00000   -0.02566   -0.33209
 73 N    -0.00000    0.12026    0.25225
 74 O     0.00000   -0.10240   -0.08264
 75 O    -0.00000    0.04663   -0.01214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.597507   25.215406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.256311   26.145443    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.924438   27.124618    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.799434   24.453728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:10  -2.62   +inf  -458.118263    3      1      
iter:   2  21:50:01  -3.34  -3.15  -458.098962    4      1      
iter:   3  21:51:52  -3.83  -2.88  -458.095003    4      1      
iter:   4  21:53:43  -3.96  -3.53  -458.087234    3      1      
iter:   5  21:55:31  -4.00  -3.48  -458.087346    4      1      
iter:   6  21:57:22  -4.89  -3.80  -458.087560    3      1      
iter:   7  21:59:13  -5.21  -4.12  -458.087330    2      1      
iter:   8  22:01:03  -5.08  -4.18  -458.087541    3      1      
iter:   9  22:02:51  -5.56  -4.33  -458.087182    2      1      
iter:  10  22:04:39  -5.77  -4.37  -458.087996    3      1      
iter:  11  22:06:48  -6.08  -4.43  -458.087582    2      1      
iter:  12  22:09:00  -6.52  -4.58  -458.087618    2      1      
iter:  13  22:11:11  -6.55  -4.76  -458.087451    2      1      
iter:  14  22:13:22  -7.21  -4.99  -458.087494    2      1      
iter:  15  22:15:32  -7.37  -5.04  -458.087440    2      1      
iter:  16  22:17:43  -7.77  -5.20  -458.087514    2      1      

Converged after 16 iterations.

Dipole moment: (-61.807202, -42.693811, -0.701273) |e|*Ang

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

Kinetic:       +815.976968
Potential:     -771.174834
External:        +0.000000
XC:            -522.491804
Entropy (-ST):   -0.560754
Local:          +19.882533
--------------------------
Free energy:   -458.367890
Extrapolated:  -458.087514

Fermi level: -7.10138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21932    0.16996
  0   322     -7.20753    0.16511
  0   323     -7.09616    0.10821
  0   324     -6.95323    0.04116

  1   321     -7.22227    0.34226
  1   322     -7.22143    0.34160
  1   323     -7.09592    0.21616
  1   324     -6.61807    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33921
  1 Sn   -0.00000    0.00136   -2.22261
  2 Sn   -0.00000    0.01374    1.65049
  3 O    -2.39010   -0.00028   -0.77522
  4 O     2.39010   -0.00028   -0.77522
  5 O     0.00000   -0.01509   -0.16890
  6 O     0.00000   -0.01466    0.13313
  7 Sn    0.00000   -0.00270    0.96027
  8 Sn   -0.00000    0.13631    0.51511
  9 O    -0.91652    0.01626   -0.03928
 10 O     0.91652    0.01626   -0.03928
 11 O    -0.00000    0.01916   -0.57109
 12 O    -0.00000    0.00498    0.00645
 13 Sn    0.00000   -0.00689    0.01649
 14 Sn   -0.00000    0.00037    0.01475
 15 O     0.00102    0.00808   -0.00696
 16 O    -0.00102    0.00808   -0.00696
 17 O    -0.00000    0.00969   -0.00907
 18 O    -0.00000    0.00406   -0.01564
 19 Sn   -0.00000    0.01784    0.06351
 20 Sn    0.00000   -0.01324   -0.03101
 21 O    -0.00973    0.02018    0.00441
 22 O     0.00973    0.02018    0.00441
 23 O    -0.00000    0.01850   -0.02636
 24 O    -0.00000    0.00003    1.29610
 25 Sn    0.00000   -0.00599   -2.17599
 26 Sn    0.00000   -0.00051    1.62563
 27 O    -2.41230   -0.02533   -0.79519
 28 O     2.41230   -0.02533   -0.79519
 29 O    -0.00000    0.00136   -0.23251
 30 O    -0.00000    0.00161    0.15977
 31 Sn   -0.00000    0.02281    0.99180
 32 Sn    0.00000   -0.02192    0.67613
 33 O    -0.95433    0.03105   -0.09440
 34 O     0.95433    0.03105   -0.09440
 35 O    -0.00000    0.00841   -0.57070
 36 O     0.00000   -0.00401   -0.01416
 37 Sn   -0.00000    0.00274    0.00005
 38 Sn   -0.00000    0.02308   -0.00103
 39 O     0.00762   -0.00480    0.00091
 40 O    -0.00762   -0.00480    0.00091
 41 O     0.00000   -0.01740    0.02282
 42 O     0.00000   -0.01343   -0.00484
 43 Sn    0.00000   -0.00133    0.02667
 44 Sn   -0.00000    0.07448   -0.05898
 45 O    -0.00009   -0.06151   -0.00893
 46 O     0.00009   -0.06151   -0.00893
 47 O     0.00000   -0.00082   -0.01217
 48 O     0.00000   -0.00171    1.34009
 49 Sn   -0.00000    0.00465   -2.17759
 50 Sn    0.00000   -0.01338    1.64902
 51 O    -2.41210    0.02552   -0.79486
 52 O     2.41210    0.02552   -0.79486
 53 O    -0.00000    0.01438   -0.16530
 54 O    -0.00000    0.01238    0.13253
 55 Sn    0.00000   -0.02180    0.99533
 56 Sn    0.00000   -0.10462    0.47078
 57 O    -0.96162   -0.03366   -0.08189
 58 O     0.96162   -0.03366   -0.08189
 59 O    -0.00000    0.01076   -0.58458
 60 O     0.00000   -0.00099   -0.01142
 61 Sn   -0.00000    0.02169    0.00920
 62 Sn    0.00000   -0.01393    0.01241
 63 O    -0.00442   -0.00517    0.00112
 64 O     0.00442   -0.00517    0.00112
 65 O    -0.00000    0.00375    0.01172
 66 O    -0.00000    0.00597   -0.00946
 67 Sn    0.00000    0.00013    0.02080
 68 Sn   -0.00000    0.02765    0.03409
 69 O    -0.01416   -0.02435    0.01093
 70 O     0.01416   -0.02435    0.01093
 71 O     0.00000   -0.01730   -0.02101
 72 N    -0.00000    0.04683   -0.15341
 73 N    -0.00000    0.08412    0.06106
 74 O     0.00000   -0.17285   -0.07104
 75 O    -0.00000    0.10818   -0.00584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.594177   25.202023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.240961   26.141472    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.925130   27.107536    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.789878   24.452092    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:58  -2.60   +inf  -458.108644    3      1      
iter:   2  22:24:08  -3.27  -3.23  -458.088716    4      1      
iter:   3  22:26:19  -3.73  -2.97  -458.090983    4      1      
iter:   4  22:28:28  -3.75  -3.61  -458.084231    3      1      
iter:   5  22:30:39  -3.96  -3.45  -458.085562    4      1      
iter:   6  22:32:51  -4.78  -3.86  -458.086009    3      1      
iter:   7  22:35:01  -5.04  -3.95  -458.085688    3      1      
iter:   8  22:37:11  -5.13  -4.18  -458.085724    3      1      
iter:   9  22:39:22  -5.35  -4.26  -458.085545    3      1      
iter:  10  22:41:33  -5.67  -4.47  -458.086202    3      1      
iter:  11  22:43:44  -6.46  -4.40  -458.085800    3      1      
iter:  12  22:45:55  -6.37  -4.52  -458.085622    3      1      
iter:  13  22:48:06  -6.84  -4.82  -458.085797    2      1      
iter:  14  22:50:17  -6.73  -4.83  -458.085643    2      1      
iter:  15  22:52:27  -7.47  -4.97  -458.085711    2      1      

Converged after 15 iterations.

Dipole moment: (-61.807107, -42.698411, -0.692181) |e|*Ang

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

Kinetic:       +816.094610
Potential:     -771.259011
External:        +0.000000
XC:            -522.522420
Entropy (-ST):   -0.560780
Local:          +19.881501
--------------------------
Free energy:   -458.366101
Extrapolated:  -458.085711

Fermi level: -7.09390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21191    0.16999
  0   322     -7.19983    0.16501
  0   323     -7.08899    0.10838
  0   324     -6.94569    0.04113

  1   321     -7.21486    0.34232
  1   322     -7.21376    0.34146
  1   323     -7.08875    0.21650
  1   324     -6.61051    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33897
  1 Sn   -0.00000    0.00136   -2.22231
  2 Sn   -0.00000    0.01374    1.65050
  3 O    -2.39031   -0.00028   -0.77558
  4 O     2.39031   -0.00028   -0.77558
  5 O     0.00000   -0.01509   -0.16914
  6 O     0.00000   -0.01466    0.13293
  7 Sn    0.00000   -0.00271    0.96039
  8 Sn   -0.00000    0.13630    0.51522
  9 O    -0.91654    0.01626   -0.03939
 10 O     0.91654    0.01626   -0.03939
 11 O    -0.00000    0.01918   -0.57126
 12 O    -0.00000    0.00500    0.00621
 13 Sn    0.00000   -0.00717    0.01699
 14 Sn   -0.00000    0.00028    0.01458
 15 O     0.00092    0.00823   -0.00700
 16 O    -0.00092    0.00823   -0.00700
 17 O    -0.00000    0.01007   -0.00975
 18 O    -0.00000    0.00440   -0.01518
 19 Sn   -0.00000    0.01755    0.06271
 20 Sn    0.00000   -0.01543   -0.02937
 21 O    -0.00849    0.01909    0.00262
 22 O     0.00849    0.01909    0.00262
 23 O    -0.00000    0.01835   -0.02563
 24 O    -0.00000    0.00003    1.29585
 25 Sn    0.00000   -0.00599   -2.17570
 26 Sn    0.00000   -0.00051    1.62565
 27 O    -2.41251   -0.02533   -0.79554
 28 O     2.41251   -0.02533   -0.79554
 29 O    -0.00000    0.00136   -0.23276
 30 O    -0.00000    0.00161    0.15957
 31 Sn   -0.00000    0.02282    0.99192
 32 Sn    0.00000   -0.02192    0.67625
 33 O    -0.95436    0.03106   -0.09451
 34 O     0.95436    0.03106   -0.09451
 35 O    -0.00000    0.00840   -0.57086
 36 O     0.00000   -0.00405   -0.01431
 37 Sn   -0.00000    0.00267    0.00025
 38 Sn   -0.00000    0.02318   -0.00084
 39 O     0.00754   -0.00482    0.00092
 40 O    -0.00754   -0.00482    0.00092
 41 O     0.00000   -0.01757    0.02285
 42 O     0.00000   -0.01335   -0.00449
 43 Sn    0.00000   -0.00131    0.02673
 44 Sn   -0.00000    0.07816   -0.07571
 45 O     0.00453   -0.06475   -0.01350
 46 O    -0.00453   -0.06475   -0.01350
 47 O     0.00000   -0.00027   -0.01184
 48 O     0.00000   -0.00170    1.33985
 49 Sn   -0.00000    0.00465   -2.17730
 50 Sn    0.00000   -0.01338    1.64903
 51 O    -2.41231    0.02551   -0.79522
 52 O     2.41231    0.02551   -0.79522
 53 O    -0.00000    0.01438   -0.16554
 54 O    -0.00000    0.01237    0.13233
 55 Sn    0.00000   -0.02180    0.99545
 56 Sn    0.00000   -0.10462    0.47096
 57 O    -0.96164   -0.03367   -0.08200
 58 O     0.96164   -0.03367   -0.08200
 59 O    -0.00000    0.01075   -0.58474
 60 O     0.00000   -0.00098   -0.01168
 61 Sn   -0.00000    0.02200    0.00944
 62 Sn    0.00000   -0.01393    0.01311
 63 O    -0.00446   -0.00527    0.00105
 64 O     0.00446   -0.00527    0.00105
 65 O    -0.00000    0.00350    0.01136
 66 O    -0.00000    0.00565   -0.00905
 67 Sn    0.00000    0.00021    0.01970
 68 Sn   -0.00000    0.03024    0.03288
 69 O    -0.01665   -0.02652    0.01464
 70 O     0.01665   -0.02652    0.01464
 71 O     0.00000   -0.01765   -0.01967
 72 N     0.00000   -0.01013    0.03859
 73 N    -0.00000    0.13490   -0.21125
 74 O     0.00000   -0.17861    0.07120
 75 O    -0.00000    0.11781   -0.01491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.592547   25.188926    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.227356   26.138024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.924748   27.092036    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.781888   24.450429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:59:35  -2.67   +inf  -458.105150    3      1      
iter:   2  23:01:46  -3.32  -3.20  -458.085604    4      1      
iter:   3  23:03:56  -3.76  -2.94  -458.085869    4      1      
iter:   4  23:06:07  -3.88  -3.59  -458.079378    3      1      
iter:   5  23:08:19  -3.99  -3.48  -458.080245    4      1      
iter:   6  23:10:31  -4.79  -3.85  -458.080601    3      1      
iter:   7  23:12:42  -5.07  -4.00  -458.080264    2      1      
iter:   8  23:14:53  -5.15  -4.16  -458.080376    3      1      
iter:   9  23:17:04  -5.47  -4.27  -458.080025    3      1      
iter:  10  23:19:15  -5.70  -4.34  -458.081395    3      1      
iter:  11  23:21:26  -6.09  -4.26  -458.080545    2      1      
iter:  12  23:23:38  -6.38  -4.53  -458.080417    2      1      
iter:  13  23:25:49  -6.71  -4.86  -458.080434    2      1      
iter:  14  23:28:00  -7.00  -4.91  -458.080323    2      1      
iter:  15  23:30:11  -7.38  -5.01  -458.080381    2      1      
iter:  16  23:32:22  -7.78  -5.11  -458.080413    2      1      

Converged after 16 iterations.

Dipole moment: (-61.806975, -42.702211, -0.683039) |e|*Ang

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

Kinetic:       +816.208201
Potential:     -771.335951
External:        +0.000000
XC:            -522.553797
Entropy (-ST):   -0.560678
Local:          +19.881473
--------------------------
Free energy:   -458.360752
Extrapolated:  -458.080413

Fermi level: -7.08617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20413    0.16997
  0   322     -7.19210    0.16501
  0   323     -7.08138    0.10845
  0   324     -6.93826    0.04123

  1   321     -7.20709    0.34229
  1   322     -7.20600    0.34143
  1   323     -7.08115    0.21664
  1   324     -6.60311    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33893
  1 Sn   -0.00000    0.00136   -2.22238
  2 Sn   -0.00000    0.01374    1.65084
  3 O    -2.39011   -0.00028   -0.77537
  4 O     2.39011   -0.00028   -0.77537
  5 O     0.00000   -0.01508   -0.16911
  6 O     0.00000   -0.01466    0.13294
  7 Sn    0.00000   -0.00272    0.96043
  8 Sn   -0.00000    0.13629    0.51538
  9 O    -0.91650    0.01627   -0.03939
 10 O     0.91650    0.01627   -0.03939
 11 O    -0.00000    0.01919   -0.57125
 12 O    -0.00000    0.00502    0.00615
 13 Sn    0.00000   -0.00736    0.01732
 14 Sn    0.00000    0.00021    0.01410
 15 O     0.00084    0.00838   -0.00710
 16 O    -0.00084    0.00838   -0.00710
 17 O    -0.00000    0.01037   -0.01091
 18 O    -0.00000    0.00470   -0.01573
 19 Sn   -0.00000    0.01679    0.06204
 20 Sn    0.00000   -0.01657   -0.02033
 21 O    -0.00750    0.01772    0.00031
 22 O     0.00750    0.01772    0.00031
 23 O    -0.00000    0.01828   -0.02485
 24 O    -0.00000    0.00003    1.29582
 25 Sn    0.00000   -0.00599   -2.17577
 26 Sn    0.00000   -0.00051    1.62599
 27 O    -2.41231   -0.02533   -0.79533
 28 O     2.41231   -0.02533   -0.79533
 29 O    -0.00000    0.00135   -0.23272
 30 O    -0.00000    0.00161    0.15958
 31 Sn   -0.00000    0.02282    0.99195
 32 Sn    0.00000   -0.02191    0.67639
 33 O    -0.95433    0.03106   -0.09450
 34 O     0.95433    0.03106   -0.09450
 35 O    -0.00000    0.00838   -0.57087
 36 O     0.00000   -0.00409   -0.01434
 37 Sn   -0.00000    0.00259    0.00027
 38 Sn   -0.00000    0.02331   -0.00093
 39 O     0.00747   -0.00488    0.00084
 40 O    -0.00747   -0.00488    0.00084
 41 O     0.00000   -0.01769    0.02272
 42 O     0.00000   -0.01325   -0.00497
 43 Sn    0.00000   -0.00084    0.02739
 44 Sn   -0.00000    0.07913   -0.09260
 45 O     0.00869   -0.06732   -0.01831
 46 O    -0.00869   -0.06732   -0.01831
 47 O    -0.00000    0.00029   -0.01156
 48 O     0.00000   -0.00170    1.33981
 49 Sn   -0.00000    0.00465   -2.17736
 50 Sn    0.00000   -0.01338    1.64937
 51 O    -2.41210    0.02551   -0.79501
 52 O     2.41210    0.02551   -0.79501
 53 O    -0.00000    0.01438   -0.16551
 54 O    -0.00000    0.01237    0.13234
 55 Sn    0.00000   -0.02179    0.99551
 56 Sn    0.00000   -0.10462    0.47113
 57 O    -0.96161   -0.03368   -0.08200
 58 O     0.96161   -0.03368   -0.08200
 59 O    -0.00000    0.01077   -0.58476
 60 O     0.00000   -0.00095   -0.01185
 61 Sn   -0.00000    0.02224    0.00971
 62 Sn    0.00000   -0.01400    0.01351
 63 O    -0.00449   -0.00534    0.00095
 64 O     0.00449   -0.00534    0.00095
 65 O    -0.00000    0.00329    0.01077
 66 O    -0.00000    0.00532   -0.00937
 67 Sn   -0.00000    0.00038    0.01831
 68 Sn   -0.00000    0.03308    0.03191
 69 O    -0.01847   -0.02801    0.01689
 70 O     0.01847   -0.02801    0.01689
 71 O     0.00000   -0.01807   -0.01904
 72 N     0.00000   -0.02897    0.21527
 73 N    -0.00000    0.19066   -0.55109
 74 O     0.00000   -0.15475    0.28101
 75 O    -0.00000    0.05857    0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.596514   25.180448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.222116   26.138746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.923994   27.086592    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.778322   24.449320    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:14  -3.25   +inf  -458.076242    3      1      
iter:   2  23:41:24  -3.93  -3.77  -458.078285    3      1      
iter:   3  23:43:34  -4.27  -3.73  -458.072225    3      1      
iter:   4  23:45:44  -4.37  -3.71  -458.074436    3      1      
iter:   5  23:47:54  -4.55  -3.93  -458.074479    3      1      
iter:   6  23:50:04  -5.37  -4.30  -458.074167    3      1      
iter:   7  23:52:14  -5.36  -4.35  -458.074388    3      1      
iter:   8  23:54:25  -5.67  -4.55  -458.074216    2      1      
iter:   9  23:56:35  -5.95  -4.64  -458.074329    3      1      
iter:  10  23:58:47  -6.37  -4.81  -458.074212    2      1      
iter:  11  00:00:58  -6.67  -5.02  -458.074188    2      1      
iter:  12  00:03:09  -7.29  -5.08  -458.074230    2      1      
iter:  13  00:05:20  -7.42  -5.17  -458.074172    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806864, -42.703105, -0.674357) |e|*Ang

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

Kinetic:       +816.143227
Potential:     -771.271816
External:        +0.000000
XC:            -522.547243
Entropy (-ST):   -0.560912
Local:          +19.882116
--------------------------
Free energy:   -458.354628
Extrapolated:  -458.074172

Fermi level: -7.07919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19726    0.17002
  0   322     -7.18490    0.16492
  0   323     -7.07473    0.10864
  0   324     -6.93117    0.04120

  1   321     -7.20022    0.34238
  1   322     -7.19882    0.34127
  1   323     -7.07451    0.21703
  1   324     -6.59606    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33866
  1 Sn   -0.00000    0.00136   -2.22215
  2 Sn   -0.00000    0.01374    1.65128
  3 O    -2.39008   -0.00028   -0.77515
  4 O     2.39008   -0.00028   -0.77515
  5 O     0.00000   -0.01509   -0.16898
  6 O     0.00000   -0.01466    0.13292
  7 Sn    0.00000   -0.00272    0.96070
  8 Sn   -0.00000    0.13628    0.51558
  9 O    -0.91648    0.01626   -0.03936
 10 O     0.91648    0.01626   -0.03936
 11 O    -0.00000    0.01919   -0.57132
 12 O    -0.00000    0.00501    0.00608
 13 Sn    0.00000   -0.00732    0.01752
 14 Sn    0.00000    0.00023    0.01422
 15 O     0.00076    0.00840   -0.00702
 16 O    -0.00076    0.00840   -0.00702
 17 O    -0.00000    0.01039   -0.01170
 18 O    -0.00000    0.00463   -0.01590
 19 Sn   -0.00000    0.01596    0.06098
 20 Sn    0.00000   -0.01566   -0.01264
 21 O    -0.00674    0.01641   -0.00114
 22 O     0.00674    0.01641   -0.00114
 23 O    -0.00000    0.01786   -0.02425
 24 O    -0.00000    0.00003    1.29555
 25 Sn    0.00000   -0.00599   -2.17554
 26 Sn    0.00000   -0.00051    1.62643
 27 O    -2.41228   -0.02533   -0.79512
 28 O     2.41228   -0.02533   -0.79512
 29 O    -0.00000    0.00135   -0.23259
 30 O    -0.00000    0.00161    0.15956
 31 Sn   -0.00000    0.02283    0.99220
 32 Sn    0.00000   -0.02191    0.67660
 33 O    -0.95431    0.03106   -0.09446
 34 O     0.95431    0.03106   -0.09446
 35 O    -0.00000    0.00839   -0.57097
 36 O     0.00000   -0.00411   -0.01438
 37 Sn   -0.00000    0.00251    0.00051
 38 Sn   -0.00000    0.02330   -0.00055
 39 O     0.00738   -0.00488    0.00091
 40 O    -0.00738   -0.00488    0.00091
 41 O     0.00000   -0.01754    0.02268
 42 O     0.00000   -0.01295   -0.00482
 43 Sn    0.00000    0.00002    0.02614
 44 Sn   -0.00000    0.07768   -0.10723
 45 O     0.01224   -0.06788   -0.02295
 46 O    -0.01224   -0.06788   -0.02295
 47 O    -0.00000    0.00115   -0.01196
 48 O     0.00000   -0.00172    1.33955
 49 Sn   -0.00000    0.00465   -2.17714
 50 Sn    0.00000   -0.01338    1.64981
 51 O    -2.41207    0.02552   -0.79479
 52 O     2.41207    0.02552   -0.79479
 53 O    -0.00000    0.01438   -0.16538
 54 O    -0.00000    0.01237    0.13232
 55 Sn    0.00000   -0.02179    0.99573
 56 Sn    0.00000   -0.10461    0.47133
 57 O    -0.96160   -0.03368   -0.08197
 58 O     0.96160   -0.03368   -0.08197
 59 O    -0.00000    0.01077   -0.58484
 60 O     0.00000   -0.00093   -0.01187
 61 Sn   -0.00000    0.02227    0.00980
 62 Sn    0.00000   -0.01400    0.01393
 63 O    -0.00456   -0.00537    0.00101
 64 O     0.00456   -0.00537    0.00101
 65 O    -0.00000    0.00317    0.01069
 66 O    -0.00000    0.00519   -0.00921
 67 Sn   -0.00000    0.00032    0.01644
 68 Sn   -0.00000    0.03463    0.03020
 69 O    -0.01918   -0.02862    0.01736
 70 O     0.01918   -0.02862    0.01736
 71 O     0.00000   -0.01853   -0.01858
 72 N     0.00000   -0.00178    0.48082
 73 N    -0.00000    0.04965   -0.97408
 74 O     0.00000   -0.08911    0.47053
 75 O    -0.00000    0.05093    0.02876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.606434   25.179136    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.223789   26.142975    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.923660   27.093083    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.779852   24.449121    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:46  -3.41   +inf  -458.074735    4      1      
iter:   2  00:16:57  -4.16  -3.85  -458.071028    3      1      
iter:   3  00:19:07  -4.61  -3.83  -458.074991    3      1      
iter:   4  00:21:18  -4.54  -3.93  -458.073607    3      1      
iter:   5  00:23:28  -4.89  -4.13  -458.072629    3      1      
iter:   6  00:25:38  -5.69  -4.51  -458.072786    2      1      
iter:   7  00:27:49  -5.96  -4.57  -458.072681    3      1      
iter:   8  00:29:59  -6.04  -4.73  -458.072647    3      1      
iter:   9  00:32:09  -6.15  -4.78  -458.072510    3      1      
iter:  10  00:34:19  -6.82  -4.91  -458.072620    2      1      
iter:  11  00:36:30  -7.07  -5.00  -458.072601    2      1      
iter:  12  00:38:40  -7.33  -5.07  -458.072510    2      1      
iter:  13  00:40:51  -7.63  -5.06  -458.072614    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806847, -42.702010, -0.674805) |e|*Ang

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

Kinetic:       +816.053233
Potential:     -771.196545
External:        +0.000000
XC:            -522.528015
Entropy (-ST):   -0.560798
Local:          +19.879112
--------------------------
Free energy:   -458.353013
Extrapolated:  -458.072614

Fermi level: -7.07946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19733    0.16994
  0   322     -7.18526    0.16496
  0   323     -7.07493    0.10860
  0   324     -6.93157    0.04124

  1   321     -7.20030    0.34223
  1   322     -7.19915    0.34132
  1   323     -7.07471    0.21695
  1   324     -6.59644    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33927
  1 Sn   -0.00000    0.00136   -2.22210
  2 Sn   -0.00000    0.01374    1.65142
  3 O    -2.39007   -0.00028   -0.77512
  4 O     2.39007   -0.00028   -0.77512
  5 O     0.00000   -0.01509   -0.16905
  6 O     0.00000   -0.01466    0.13298
  7 Sn    0.00000   -0.00271    0.96057
  8 Sn   -0.00000    0.13630    0.51551
  9 O    -0.91652    0.01627   -0.03931
 10 O     0.91652    0.01627   -0.03931
 11 O    -0.00000    0.01918   -0.57123
 12 O    -0.00000    0.00499    0.00625
 13 Sn    0.00000   -0.00719    0.01708
 14 Sn   -0.00000    0.00032    0.01395
 15 O     0.00079    0.00837   -0.00714
 16 O    -0.00079    0.00837   -0.00714
 17 O    -0.00000    0.01013   -0.01209
 18 O    -0.00000    0.00439   -0.01682
 19 Sn   -0.00000    0.01570    0.06245
 20 Sn    0.00000   -0.01382   -0.01128
 21 O    -0.00798    0.01694    0.00062
 22 O     0.00798    0.01694    0.00062
 23 O    -0.00000    0.01719   -0.02352
 24 O    -0.00000    0.00003    1.29616
 25 Sn    0.00000   -0.00599   -2.17549
 26 Sn    0.00000   -0.00051    1.62656
 27 O    -2.41227   -0.02534   -0.79509
 28 O     2.41227   -0.02534   -0.79509
 29 O    -0.00000    0.00135   -0.23266
 30 O    -0.00000    0.00161    0.15961
 31 Sn   -0.00000    0.02282    0.99211
 32 Sn    0.00000   -0.02190    0.67651
 33 O    -0.95434    0.03105   -0.09442
 34 O     0.95434    0.03105   -0.09442
 35 O    -0.00000    0.00838   -0.57087
 36 O     0.00000   -0.00410   -0.01432
 37 Sn   -0.00000    0.00262    0.00022
 38 Sn   -0.00000    0.02334   -0.00074
 39 O     0.00740   -0.00492    0.00074
 40 O    -0.00740   -0.00492    0.00074
 41 O     0.00000   -0.01734    0.02242
 42 O     0.00000   -0.01288   -0.00535
 43 Sn   -0.00000    0.00043    0.02686
 44 Sn   -0.00000    0.07478   -0.11178
 45 O     0.01181   -0.06750   -0.02338
 46 O    -0.01181   -0.06750   -0.02338
 47 O    -0.00000    0.00102   -0.01156
 48 O     0.00000   -0.00171    1.34015
 49 Sn   -0.00000    0.00465   -2.17709
 50 Sn    0.00000   -0.01338    1.64995
 51 O    -2.41206    0.02552   -0.79477
 52 O     2.41206    0.02552   -0.79477
 53 O    -0.00000    0.01438   -0.16544
 54 O    -0.00000    0.01238    0.13237
 55 Sn    0.00000   -0.02179    0.99569
 56 Sn    0.00000   -0.10464    0.47120
 57 O    -0.96163   -0.03367   -0.08192
 58 O     0.96163   -0.03367   -0.08192
 59 O    -0.00000    0.01079   -0.58474
 60 O     0.00000   -0.00092   -0.01174
 61 Sn   -0.00000    0.02203    0.00978
 62 Sn    0.00000   -0.01414    0.01355
 63 O    -0.00452   -0.00530    0.00096
 64 O     0.00452   -0.00530    0.00096
 65 O    -0.00000    0.00327    0.01072
 66 O    -0.00000    0.00537   -0.00972
 67 Sn   -0.00000    0.00042    0.01637
 68 Sn   -0.00000    0.03403    0.03129
 69 O    -0.01839   -0.02744    0.01600
 70 O     0.01839   -0.02744    0.01600
 71 O     0.00000   -0.01798   -0.01842
 72 N     0.00000   -0.01299    0.51169
 73 N    -0.00000    0.10770   -0.96912
 74 O     0.00000   -0.14757    0.41691
 75 O    -0.00000    0.05033    0.03277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.620590   25.184227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.232887   26.149254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.921538   27.108019    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.787578   24.449864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:17  -2.81   +inf  -458.085534    3      1      
iter:   2  00:52:27  -3.65  -3.51  -458.077517    4      1      
iter:   3  00:54:37  -4.13  -3.44  -458.084674    3      1      
iter:   4  00:56:48  -4.31  -3.60  -458.078911    3      1      
iter:   5  00:58:59  -4.27  -3.79  -458.077389    3      1      
iter:   6  01:01:09  -5.08  -4.16  -458.077794    3      1      
iter:   7  01:03:19  -5.29  -4.28  -458.077689    3      1      
iter:   8  01:05:30  -5.27  -4.41  -458.077359    3      1      
iter:   9  01:07:39  -5.96  -4.48  -458.077702    2      1      
iter:  10  01:09:50  -6.05  -4.60  -458.077628    2      1      
iter:  11  01:12:00  -6.50  -4.67  -458.077573    2      1      
iter:  12  01:14:10  -6.74  -4.80  -458.077781    2      1      
iter:  13  01:16:20  -6.56  -4.82  -458.077637    2      1      
iter:  14  01:18:31  -6.83  -5.21  -458.077631    2      1      
iter:  15  01:20:42  -7.52  -5.33  -458.077604    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806891, -42.698847, -0.678796) |e|*Ang

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

Kinetic:       +816.209251
Potential:     -771.323556
External:        +0.000000
XC:            -522.562326
Entropy (-ST):   -0.560892
Local:          +19.879473
--------------------------
Free energy:   -458.358050
Extrapolated:  -458.077604

Fermi level: -7.08277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20052    0.16989
  0   322     -7.18855    0.16495
  0   323     -7.07821    0.10858
  0   324     -6.93475    0.04120

  1   321     -7.20350    0.34214
  1   322     -7.20247    0.34133
  1   323     -7.07798    0.21690
  1   324     -6.59962    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33897
  1 Sn   -0.00000    0.00136   -2.22209
  2 Sn   -0.00000    0.01374    1.65109
  3 O    -2.39020   -0.00028   -0.77543
  4 O     2.39020   -0.00028   -0.77543
  5 O     0.00000   -0.01509   -0.16922
  6 O     0.00000   -0.01466    0.13285
  7 Sn    0.00000   -0.00271    0.96056
  8 Sn   -0.00000    0.13632    0.51556
  9 O    -0.91652    0.01626   -0.03937
 10 O     0.91652    0.01626   -0.03937
 11 O    -0.00000    0.01916   -0.57127
 12 O    -0.00000    0.00497    0.00620
 13 Sn    0.00000   -0.00681    0.01702
 14 Sn   -0.00000    0.00041    0.01443
 15 O     0.00083    0.00819   -0.00700
 16 O    -0.00083    0.00819   -0.00700
 17 O    -0.00000    0.00959   -0.01191
 18 O    -0.00000    0.00377   -0.01618
 19 Sn   -0.00000    0.01629    0.06123
 20 Sn    0.00000   -0.00899   -0.01546
 21 O    -0.00919    0.01816    0.00331
 22 O     0.00919    0.01816    0.00331
 23 O    -0.00000    0.01709   -0.02423
 24 O    -0.00000    0.00003    1.29585
 25 Sn    0.00000   -0.00599   -2.17548
 26 Sn    0.00000   -0.00051    1.62624
 27 O    -2.41240   -0.02533   -0.79539
 28 O     2.41240   -0.02533   -0.79539
 29 O    -0.00000    0.00136   -0.23283
 30 O    -0.00000    0.00161    0.15949
 31 Sn   -0.00000    0.02282    0.99210
 32 Sn    0.00000   -0.02192    0.67658
 33 O    -0.95433    0.03105   -0.09449
 34 O     0.95433    0.03105   -0.09449
 35 O    -0.00000    0.00839   -0.57091
 36 O     0.00000   -0.00407   -0.01442
 37 Sn   -0.00000    0.00261    0.00045
 38 Sn   -0.00000    0.02320   -0.00057
 39 O     0.00740   -0.00488    0.00072
 40 O    -0.00740   -0.00488    0.00072
 41 O     0.00000   -0.01688    0.02212
 42 O     0.00000   -0.01263   -0.00497
 43 Sn    0.00000    0.00002    0.02622
 44 Sn   -0.00000    0.06919   -0.10494
 45 O     0.00882   -0.06541   -0.01924
 46 O    -0.00882   -0.06541   -0.01924
 47 O    -0.00000    0.00062   -0.01161
 48 O     0.00000   -0.00171    1.33985
 49 Sn   -0.00000    0.00464   -2.17708
 50 Sn    0.00000   -0.01338    1.64962
 51 O    -2.41220    0.02552   -0.79507
 52 O     2.41220    0.02552   -0.79507
 53 O    -0.00000    0.01438   -0.16561
 54 O    -0.00000    0.01238    0.13226
 55 Sn    0.00000   -0.02180    0.99564
 56 Sn    0.00000   -0.10463    0.47119
 57 O    -0.96163   -0.03366   -0.08199
 58 O     0.96163   -0.03366   -0.08199
 59 O    -0.00000    0.01079   -0.58477
 60 O     0.00000   -0.00094   -0.01167
 61 Sn   -0.00000    0.02167    0.00988
 62 Sn    0.00000   -0.01408    0.01321
 63 O    -0.00454   -0.00517    0.00105
 64 O     0.00454   -0.00517    0.00105
 65 O    -0.00000    0.00348    0.01136
 66 O    -0.00000    0.00570   -0.00911
 67 Sn   -0.00000    0.00049    0.01676
 68 Sn   -0.00000    0.03100    0.02970
 69 O    -0.01627   -0.02510    0.01381
 70 O     0.01627   -0.02510    0.01381
 71 O     0.00000   -0.01755   -0.01933
 72 N    -0.00000    0.00328    0.32659
 73 N    -0.00000    0.13672   -0.76325
 74 O     0.00000   -0.14333    0.35904
 75 O    -0.00000    0.08525    0.01292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.631532   25.184079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.238142   26.148911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.916141   27.117519    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.793913   24.450362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:51  -3.10   +inf  -458.093889    3      1      
iter:   2  01:30:01  -3.81  -3.40  -458.078345    4      1      
iter:   3  01:32:11  -4.29  -3.18  -458.084499    4      1      
iter:   4  01:34:22  -4.33  -3.84  -458.083413    3      1      
iter:   5  01:36:33  -4.48  -3.96  -458.081893    3      1      
iter:   6  01:38:43  -5.23  -4.01  -458.082706    3      1      
iter:   7  01:40:55  -5.44  -4.28  -458.082492    3      1      
iter:   8  01:43:06  -5.41  -4.42  -458.082308    3      1      
iter:   9  01:45:18  -5.88  -4.47  -458.082366    2      1      
iter:  10  01:47:29  -6.03  -4.58  -458.082611    2      1      
iter:  11  01:49:40  -6.73  -4.70  -458.082254    2      1      
iter:  12  01:51:52  -6.81  -4.73  -458.082686    2      1      
iter:  13  01:54:03  -6.73  -4.81  -458.082507    2      1      
iter:  14  01:56:13  -7.29  -5.17  -458.082526    2      1      
iter:  15  01:58:25  -7.57  -5.18  -458.082477    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806926, -42.698063, -0.685573) |e|*Ang

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

Kinetic:       +816.443915
Potential:     -771.513153
External:        +0.000000
XC:            -522.611608
Entropy (-ST):   -0.560897
Local:          +19.878818
--------------------------
Free energy:   -458.362926
Extrapolated:  -458.082477

Fermi level: -7.08854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20619    0.16985
  0   322     -7.19435    0.16496
  0   323     -7.08389    0.10853
  0   324     -6.94031    0.04113

  1   321     -7.20918    0.34207
  1   322     -7.20833    0.34140
  1   323     -7.08366    0.21680
  1   324     -6.60515    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33900
  1 Sn   -0.00000    0.00136   -2.22231
  2 Sn   -0.00000    0.01374    1.65042
  3 O    -2.39041   -0.00028   -0.77578
  4 O     2.39041   -0.00028   -0.77578
  5 O     0.00000   -0.01509   -0.16934
  6 O     0.00000   -0.01467    0.13283
  7 Sn    0.00000   -0.00270    0.96049
  8 Sn   -0.00000    0.13634    0.51554
  9 O    -0.91655    0.01625   -0.03937
 10 O     0.91655    0.01625   -0.03937
 11 O    -0.00000    0.01914   -0.57127
 12 O    -0.00000    0.00495    0.00618
 13 Sn    0.00000   -0.00660    0.01690
 14 Sn   -0.00000    0.00051    0.01476
 15 O     0.00083    0.00809   -0.00700
 16 O    -0.00083    0.00809   -0.00700
 17 O    -0.00000    0.00924   -0.01182
 18 O    -0.00000    0.00340   -0.01577
 19 Sn   -0.00000    0.01669    0.06093
 20 Sn    0.00000   -0.00645   -0.01745
 21 O    -0.01009    0.01883    0.00511
 22 O     0.01009    0.01883    0.00511
 23 O    -0.00000    0.01689   -0.02401
 24 O    -0.00000    0.00003    1.29589
 25 Sn    0.00000   -0.00599   -2.17569
 26 Sn    0.00000   -0.00052    1.62557
 27 O    -2.41261   -0.02533   -0.79574
 28 O     2.41261   -0.02533   -0.79574
 29 O    -0.00000    0.00136   -0.23296
 30 O    -0.00000    0.00162    0.15947
 31 Sn   -0.00000    0.02282    0.99206
 32 Sn    0.00000   -0.02193    0.67656
 33 O    -0.95435    0.03104   -0.09450
 34 O     0.95435    0.03104   -0.09450
 35 O    -0.00000    0.00841   -0.57091
 36 O     0.00000   -0.00404   -0.01450
 37 Sn   -0.00000    0.00265    0.00065
 38 Sn   -0.00000    0.02311   -0.00045
 39 O     0.00740   -0.00488    0.00068
 40 O    -0.00740   -0.00488    0.00068
 41 O     0.00000   -0.01661    0.02191
 42 O     0.00000   -0.01251   -0.00482
 43 Sn    0.00000   -0.00014    0.02589
 44 Sn   -0.00000    0.06768   -0.10180
 45 O     0.00650   -0.06333   -0.01652
 46 O    -0.00650   -0.06333   -0.01652
 47 O     0.00000    0.00007   -0.01126
 48 O     0.00000   -0.00171    1.33989
 49 Sn   -0.00000    0.00464   -2.17729
 50 Sn    0.00000   -0.01338    1.64895
 51 O    -2.41241    0.02552   -0.79542
 52 O     2.41241    0.02552   -0.79542
 53 O    -0.00000    0.01438   -0.16573
 54 O    -0.00000    0.01238    0.13224
 55 Sn    0.00000   -0.02181    0.99559
 56 Sn    0.00000   -0.10464    0.47112
 57 O    -0.96165   -0.03364   -0.08199
 58 O     0.96165   -0.03364   -0.08199
 59 O    -0.00000    0.01079   -0.58477
 60 O     0.00000   -0.00095   -0.01161
 61 Sn   -0.00000    0.02142    0.00994
 62 Sn    0.00000   -0.01411    0.01294
 63 O    -0.00455   -0.00508    0.00108
 64 O     0.00455   -0.00508    0.00108
 65 O    -0.00000    0.00362    0.01162
 66 O    -0.00000    0.00593   -0.00900
 67 Sn   -0.00000    0.00032    0.01774
 68 Sn   -0.00000    0.02884    0.03011
 69 O    -0.01435   -0.02307    0.01195
 70 O     0.01435   -0.02307    0.01195
 71 O     0.00000   -0.01688   -0.01931
 72 N     0.00000   -0.21135   -0.02517
 73 N    -0.00000    0.30996   -0.34084
 74 O     0.00000   -0.20317    0.25109
 75 O    -0.00000    0.11580    0.02607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.639836   25.181533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.245053   26.145704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.908254   27.126950    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.803048   24.451673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:03:18  -2.98   +inf  -458.084794    3      1      
iter:   2  02:05:29  -3.70  -3.58  -458.103409    4      1      
iter:   3  02:07:40  -4.15  -3.33  -458.088388    4      1      
iter:   4  02:09:50  -4.25  -4.03  -458.089046    3      1      
iter:   5  02:12:01  -4.61  -4.05  -458.087511    3      1      
iter:   6  02:14:11  -5.23  -4.17  -458.088396    3      1      
iter:   7  02:16:21  -5.44  -4.24  -458.087646    3      1      
iter:   8  02:18:31  -5.47  -4.48  -458.087830    2      1      
iter:   9  02:20:41  -6.04  -4.70  -458.087718    2      1      
iter:  10  02:22:52  -6.43  -4.79  -458.087801    2      1      
iter:  11  02:25:03  -6.87  -4.86  -458.087830    2      1      
iter:  12  02:27:14  -7.10  -4.95  -458.087726    2      1      
iter:  13  02:28:55  -6.95  -4.98  -458.087947    3      1      
iter:  14  02:30:33  -7.60  -5.11  -458.087898    2      1      

Converged after 14 iterations.

Dipole moment: (-61.806889, -42.698335, -0.689988) |e|*Ang

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

Kinetic:       +816.356666
Potential:     -771.446023
External:        +0.000000
XC:            -522.596594
Entropy (-ST):   -0.560879
Local:          +19.878493
--------------------------
Free energy:   -458.368338
Extrapolated:  -458.087898

Fermi level: -7.09192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20957    0.16985
  0   322     -7.19769    0.16494
  0   323     -7.08700    0.10838
  0   324     -6.94381    0.04117

  1   321     -7.21257    0.34208
  1   322     -7.21167    0.34137
  1   323     -7.08676    0.21650
  1   324     -6.60868    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33962
  1 Sn   -0.00000    0.00136   -2.22181
  2 Sn   -0.00000    0.01374    1.65137
  3 O    -2.39021   -0.00028   -0.77525
  4 O     2.39021   -0.00028   -0.77525
  5 O     0.00000   -0.01510   -0.16936
  6 O     0.00000   -0.01467    0.13273
  7 Sn    0.00000   -0.00269    0.96072
  8 Sn   -0.00000    0.13635    0.51569
  9 O    -0.91656    0.01625   -0.03938
 10 O     0.91656    0.01625   -0.03938
 11 O    -0.00000    0.01913   -0.57131
 12 O    -0.00000    0.00491    0.00627
 13 Sn    0.00000   -0.00622    0.01659
 14 Sn   -0.00000    0.00062    0.01490
 15 O     0.00081    0.00793   -0.00709
 16 O    -0.00081    0.00793   -0.00709
 17 O    -0.00000    0.00874   -0.01209
 18 O    -0.00000    0.00304   -0.01622
 19 Sn   -0.00000    0.01633    0.05874
 20 Sn    0.00000   -0.00420   -0.01658
 21 O    -0.01046    0.01852    0.00525
 22 O     0.01046    0.01852    0.00525
 23 O    -0.00000    0.01685   -0.02370
 24 O    -0.00000    0.00003    1.29651
 25 Sn    0.00000   -0.00599   -2.17519
 26 Sn    0.00000   -0.00052    1.62650
 27 O    -2.41240   -0.02534   -0.79522
 28 O     2.41240   -0.02534   -0.79522
 29 O    -0.00000    0.00136   -0.23297
 30 O    -0.00000    0.00161    0.15936
 31 Sn   -0.00000    0.02281    0.99231
 32 Sn    0.00000   -0.02194    0.67670
 33 O    -0.95436    0.03103   -0.09452
 34 O     0.95436    0.03103   -0.09452
 35 O    -0.00000    0.00841   -0.57094
 36 O     0.00000   -0.00399   -0.01448
 37 Sn   -0.00000    0.00266    0.00042
 38 Sn   -0.00000    0.02309   -0.00052
 39 O     0.00736   -0.00485    0.00050
 40 O    -0.00736   -0.00485    0.00050
 41 O     0.00000   -0.01600    0.02151
 42 O     0.00000   -0.01227   -0.00504
 43 Sn   -0.00000    0.00038    0.02287
 44 Sn   -0.00000    0.06338   -0.09103
 45 O     0.00403   -0.05938   -0.01466
 46 O    -0.00403   -0.05938   -0.01466
 47 O    -0.00000    0.00018   -0.01134
 48 O     0.00000   -0.00171    1.34051
 49 Sn   -0.00000    0.00464   -2.17679
 50 Sn    0.00000   -0.01338    1.64989
 51 O    -2.41220    0.02552   -0.79489
 52 O     2.41220    0.02552   -0.79489
 53 O    -0.00000    0.01438   -0.16574
 54 O    -0.00000    0.01238    0.13214
 55 Sn    0.00000   -0.02181    0.99585
 56 Sn    0.00000   -0.10465    0.47117
 57 O    -0.96166   -0.03364   -0.08200
 58 O     0.96166   -0.03364   -0.08200
 59 O    -0.00000    0.01079   -0.58480
 60 O     0.00000   -0.00096   -0.01151
 61 Sn   -0.00000    0.02104    0.00999
 62 Sn    0.00000   -0.01418    0.01240
 63 O    -0.00460   -0.00497    0.00110
 64 O     0.00460   -0.00497    0.00110
 65 O    -0.00000    0.00361    0.01185
 66 O    -0.00000    0.00606   -0.00932
 67 Sn    0.00000    0.00020    0.01726
 68 Sn   -0.00000    0.02731    0.02889
 69 O    -0.01192   -0.02081    0.00835
 70 O     0.01192   -0.02081    0.00835
 71 O     0.00000   -0.01694   -0.01974
 72 N     0.00000   -0.25777   -0.14026
 73 N    -0.00000    0.38078   -0.03167
 74 O     0.00000   -0.19615    0.07674
 75 O    -0.00000    0.07148    0.03517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.638148   25.171385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.248702   26.130409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.893440   27.125550    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.809204   24.453630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:37:29  -2.70   +inf  -458.094407    4      1      
iter:   2  02:39:08  -3.43  -3.68  -458.097765    3      1      
iter:   3  02:40:46  -3.86  -3.71  -458.092766    3      1      
iter:   4  02:42:24  -3.93  -3.73  -458.094673    3      1      
iter:   5  02:44:02  -4.44  -4.02  -458.093036    3      1      
iter:   6  02:45:41  -4.93  -3.96  -458.094013    3      1      
iter:   7  02:47:19  -5.05  -4.25  -458.093777    3      1      
iter:   8  02:48:57  -5.20  -4.27  -458.094131    3      1      
iter:   9  02:50:35  -5.72  -4.41  -458.093815    2      1      
iter:  10  02:52:14  -6.24  -4.47  -458.093934    2      1      
iter:  11  02:53:52  -6.42  -4.56  -458.094206    2      1      
iter:  12  02:55:30  -6.30  -4.54  -458.093654    3      1      
iter:  13  02:57:08  -6.68  -4.66  -458.093860    2      1      
iter:  14  02:58:47  -7.07  -4.90  -458.093833    2      1      
iter:  15  03:00:25  -7.67  -5.07  -458.093830    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806928, -42.700288, -0.692556) |e|*Ang

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

Kinetic:       +816.334755
Potential:     -771.428374
External:        +0.000000
XC:            -522.599004
Entropy (-ST):   -0.561007
Local:          +19.879297
--------------------------
Free energy:   -458.374333
Extrapolated:  -458.093830

Fermi level: -7.09445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21228    0.16992
  0   322     -7.20015    0.16491
  0   323     -7.08949    0.10836
  0   324     -6.94601    0.04106

  1   321     -7.21527    0.34221
  1   322     -7.21418    0.34135
  1   323     -7.08925    0.21645
  1   324     -6.61089    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33867
  1 Sn   -0.00000    0.00136   -2.22247
  2 Sn   -0.00000    0.01374    1.65030
  3 O    -2.39028   -0.00028   -0.77551
  4 O     2.39028   -0.00028   -0.77551
  5 O     0.00000   -0.01509   -0.16905
  6 O     0.00000   -0.01467    0.13297
  7 Sn    0.00000   -0.00269    0.96054
  8 Sn   -0.00000    0.13635    0.51581
  9 O    -0.91645    0.01623   -0.03941
 10 O     0.91645    0.01623   -0.03941
 11 O    -0.00000    0.01913   -0.57141
 12 O    -0.00000    0.00493    0.00571
 13 Sn    0.00000   -0.00610    0.01764
 14 Sn   -0.00000    0.00057    0.01590
 15 O     0.00077    0.00783   -0.00713
 16 O    -0.00077    0.00783   -0.00713
 17 O    -0.00000    0.00874   -0.01309
 18 O    -0.00000    0.00302   -0.01495
 19 Sn   -0.00000    0.01739    0.05820
 20 Sn    0.00000   -0.00418   -0.01107
 21 O    -0.00937    0.01711    0.00509
 22 O     0.00937    0.01711    0.00509
 23 O    -0.00000    0.01705   -0.02312
 24 O    -0.00000    0.00003    1.29556
 25 Sn    0.00000   -0.00599   -2.17585
 26 Sn    0.00000   -0.00052    1.62545
 27 O    -2.41248   -0.02533   -0.79547
 28 O     2.41248   -0.02533   -0.79547
 29 O    -0.00000    0.00136   -0.23267
 30 O    -0.00000    0.00162    0.15961
 31 Sn   -0.00000    0.02281    0.99209
 32 Sn    0.00000   -0.02197    0.67689
 33 O    -0.95424    0.03106   -0.09454
 34 O     0.95424    0.03106   -0.09454
 35 O    -0.00000    0.00845   -0.57102
 36 O     0.00000   -0.00399   -0.01482
 37 Sn   -0.00000    0.00261    0.00166
 38 Sn   -0.00000    0.02288   -0.00019
 39 O     0.00732   -0.00476    0.00043
 40 O    -0.00732   -0.00476    0.00043
 41 O     0.00000   -0.01575    0.02078
 42 O     0.00000   -0.01177   -0.00499
 43 Sn    0.00000   -0.00082    0.02206
 44 Sn   -0.00000    0.05761   -0.06460
 45 O     0.00153   -0.05440   -0.01026
 46 O    -0.00153   -0.05440   -0.01026
 47 O     0.00000   -0.00089   -0.01034
 48 O     0.00000   -0.00171    1.33956
 49 Sn   -0.00000    0.00464   -2.17746
 50 Sn    0.00000   -0.01338    1.64882
 51 O    -2.41228    0.02552   -0.79514
 52 O     2.41228    0.02552   -0.79514
 53 O    -0.00000    0.01438   -0.16544
 54 O    -0.00000    0.01237    0.13239
 55 Sn    0.00000   -0.02181    0.99557
 56 Sn    0.00000   -0.10461    0.47135
 57 O    -0.96156   -0.03363   -0.08201
 58 O     0.96156   -0.03363   -0.08201
 59 O    -0.00000    0.01075   -0.58487
 60 O     0.00000   -0.00098   -0.01181
 61 Sn   -0.00000    0.02104    0.01013
 62 Sn    0.00000   -0.01394    0.01261
 63 O    -0.00465   -0.00495    0.00094
 64 O     0.00465   -0.00495    0.00094
 65 O    -0.00000    0.00328    0.01135
 66 O    -0.00000    0.00541   -0.00892
 67 Sn   -0.00000    0.00070    0.01836
 68 Sn   -0.00000    0.02866    0.02962
 69 O    -0.01065   -0.02043    0.00761
 70 O     0.01065   -0.02043    0.00761
 71 O     0.00000   -0.01622   -0.01929
 72 N     0.00000   -0.27319   -0.27655
 73 N    -0.00000    0.37907    0.25580
 74 O     0.00000   -0.21288   -0.08173
 75 O    -0.00000    0.04357    0.00822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.633904   25.163257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.259024   26.113698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.874655   27.127151    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.821249   24.456422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:35  -2.44   +inf  -458.092782    4      1      
iter:   2  03:14:13  -3.11  -3.42  -458.118933    4      1      
iter:   3  03:15:51  -3.51  -3.21  -458.097673    4      1      
iter:   4  03:17:29  -3.69  -3.77  -458.095300    3      1      
iter:   5  03:19:07  -3.98  -3.76  -458.097722    3      1      
iter:   6  03:20:44  -4.47  -3.88  -458.096227    3      1      
iter:   7  03:22:22  -4.97  -4.07  -458.096211    3      1      
iter:   8  03:24:00  -4.99  -4.21  -458.096735    3      1      
iter:   9  03:25:38  -5.48  -4.33  -458.096273    2      1      
iter:  10  03:27:16  -5.94  -4.41  -458.096201    2      1      
iter:  11  03:28:54  -6.30  -4.58  -458.096506    3      1      
iter:  12  03:30:32  -6.14  -4.56  -458.095833    3      1      
iter:  13  03:32:10  -6.74  -4.72  -458.095955    2      1      
iter:  14  03:33:48  -6.79  -4.84  -458.096094    2      1      
iter:  15  03:35:26  -7.13  -5.20  -458.096116    2      1      
iter:  16  03:37:05  -7.31  -5.25  -458.096167    2      1      
iter:  17  03:38:43  -7.69  -5.26  -458.096094    2      1      

Converged after 17 iterations.

Dipole moment: (-61.806825, -42.701787, -0.692587) |e|*Ang

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

Kinetic:       +816.108207
Potential:     -771.238120
External:        +0.000000
XC:            -522.563990
Entropy (-ST):   -0.560987
Local:          +19.878303
--------------------------
Free energy:   -458.376588
Extrapolated:  -458.096094

Fermi level: -7.09435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21237    0.17000
  0   322     -7.19976    0.16479
  0   323     -7.08911    0.10820
  0   324     -6.94591    0.04106

  1   321     -7.21535    0.34236
  1   322     -7.21387    0.34119
  1   323     -7.08887    0.21613
  1   324     -6.61082    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33916
  1 Sn   -0.00000    0.00136   -2.22200
  2 Sn   -0.00000    0.01374    1.65129
  3 O    -2.39014   -0.00028   -0.77532
  4 O     2.39014   -0.00028   -0.77532
  5 O     0.00000   -0.01509   -0.16936
  6 O     0.00000   -0.01467    0.13265
  7 Sn    0.00000   -0.00268    0.96087
  8 Sn   -0.00000    0.13637    0.51610
  9 O    -0.91649    0.01623   -0.03950
 10 O     0.91649    0.01623   -0.03950
 11 O    -0.00000    0.01911   -0.57164
 12 O    -0.00000    0.00492    0.00553
 13 Sn    0.00000   -0.00573    0.01777
 14 Sn   -0.00000    0.00070    0.01665
 15 O     0.00067    0.00768   -0.00729
 16 O    -0.00067    0.00768   -0.00729
 17 O    -0.00000    0.00857   -0.01407
 18 O    -0.00000    0.00302   -0.01515
 19 Sn   -0.00000    0.01740    0.05709
 20 Sn    0.00000   -0.00584    0.00186
 21 O    -0.00850    0.01490    0.00361
 22 O     0.00850    0.01490    0.00361
 23 O    -0.00000    0.01723   -0.02134
 24 O    -0.00000    0.00003    1.29605
 25 Sn    0.00000   -0.00599   -2.17539
 26 Sn    0.00000   -0.00052    1.62643
 27 O    -2.41233   -0.02533   -0.79529
 28 O     2.41233   -0.02533   -0.79529
 29 O    -0.00000    0.00137   -0.23298
 30 O    -0.00000    0.00162    0.15929
 31 Sn   -0.00000    0.02280    0.99246
 32 Sn    0.00000   -0.02198    0.67713
 33 O    -0.95427    0.03105   -0.09463
 34 O     0.95427    0.03105   -0.09463
 35 O    -0.00000    0.00846   -0.57124
 36 O     0.00000   -0.00398   -0.01508
 37 Sn   -0.00000    0.00242    0.00215
 38 Sn   -0.00000    0.02276    0.00014
 39 O     0.00722   -0.00468    0.00037
 40 O    -0.00722   -0.00468    0.00037
 41 O     0.00000   -0.01511    0.02048
 42 O     0.00000   -0.01132   -0.00475
 43 Sn    0.00000   -0.00021    0.01743
 44 Sn   -0.00000    0.05500   -0.03914
 45 O    -0.00119   -0.04635   -0.00782
 46 O     0.00119   -0.04635   -0.00782
 47 O     0.00000   -0.00085   -0.00950
 48 O     0.00000   -0.00171    1.34005
 49 Sn   -0.00000    0.00464   -2.17699
 50 Sn    0.00000   -0.01338    1.64981
 51 O    -2.41213    0.02552   -0.79496
 52 O     2.41213    0.02552   -0.79496
 53 O    -0.00000    0.01438   -0.16575
 54 O    -0.00000    0.01237    0.13207
 55 Sn    0.00000   -0.02180    0.99596
 56 Sn    0.00000   -0.10462    0.47157
 57 O    -0.96159   -0.03362   -0.08210
 58 O     0.96159   -0.03362   -0.08210
 59 O    -0.00000    0.01075   -0.58511
 60 O     0.00000   -0.00097   -0.01193
 61 Sn   -0.00000    0.02086    0.01032
 62 Sn    0.00000   -0.01395    0.01236
 63 O    -0.00477   -0.00491    0.00093
 64 O     0.00477   -0.00491    0.00093
 65 O    -0.00000    0.00282    0.01114
 66 O    -0.00000    0.00490   -0.00942
 67 Sn    0.00000    0.00002    0.01797
 68 Sn   -0.00000    0.02986    0.03156
 69 O    -0.00846   -0.01946    0.00404
 70 O     0.00846   -0.01946    0.00404
 71 O     0.00000   -0.01629   -0.01835
 72 N     0.00000   -0.07873   -0.28524
 73 N    -0.00000    0.07576    0.39025
 74 O     0.00000   -0.06541   -0.20042
 75 O    -0.00000    0.08762   -0.02099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.630773   25.160568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.257457   26.110293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.871100   27.124515    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.822622   24.456324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:48:59  -3.88   +inf  -458.099572    3      1      
iter:   2  03:50:37  -4.70  -3.87  -458.093477    3      1      
iter:   3  03:52:15  -5.20  -3.69  -458.097344    3      1      
iter:   4  03:53:54  -4.87  -4.24  -458.096616    3      1      
iter:   5  03:55:32  -5.59  -4.65  -458.096647    3      1      
iter:   6  03:57:10  -6.10  -4.71  -458.096578    2      1      
iter:   7  03:58:48  -6.18  -4.83  -458.096691    3      1      
iter:   8  04:00:26  -6.62  -4.90  -458.096551    2      1      
iter:   9  04:02:04  -6.87  -4.91  -458.096723    3      1      
iter:  10  04:03:43  -7.08  -5.07  -458.096666    2      1      
iter:  11  04:05:21  -7.61  -5.19  -458.096676    2      1      

Converged after 11 iterations.

Dipole moment: (-61.806752, -42.703175, -0.691232) |e|*Ang

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

Kinetic:       +816.143578
Potential:     -771.267698
External:        +0.000000
XC:            -522.570526
Entropy (-ST):   -0.560971
Local:          +19.878455
--------------------------
Free energy:   -458.377162
Extrapolated:  -458.096676

Fermi level: -7.09304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.21112    0.17002
  0   322     -7.19829    0.16472
  0   323     -7.08777    0.10819
  0   324     -6.94460    0.04106

  1   321     -7.21410    0.34241
  1   322     -7.21245    0.34110
  1   323     -7.08753    0.21610
  1   324     -6.60951    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33936
  1 Sn   -0.00000    0.00136   -2.22153
  2 Sn   -0.00000    0.01374    1.65153
  3 O    -2.39029   -0.00028   -0.77556
  4 O     2.39029   -0.00028   -0.77556
  5 O     0.00000   -0.01510   -0.16979
  6 O     0.00000   -0.01467    0.13230
  7 Sn    0.00000   -0.00267    0.96112
  8 Sn   -0.00000    0.13636    0.51630
  9 O    -0.91654    0.01623   -0.03958
 10 O     0.91654    0.01623   -0.03958
 11 O    -0.00000    0.01912   -0.57177
 12 O    -0.00000    0.00491    0.00547
 13 Sn    0.00000   -0.00568    0.01800
 14 Sn   -0.00000    0.00067    0.01685
 15 O     0.00059    0.00763   -0.00725
 16 O    -0.00059    0.00763   -0.00725
 17 O    -0.00000    0.00858   -0.01412
 18 O    -0.00000    0.00293   -0.01469
 19 Sn   -0.00000    0.01671    0.05369
 20 Sn    0.00000   -0.00518   -0.00063
 21 O    -0.00713    0.01377    0.00149
 22 O     0.00713    0.01377    0.00149
 23 O    -0.00000    0.01816   -0.02214
 24 O    -0.00000    0.00003    1.29625
 25 Sn    0.00000   -0.00599   -2.17491
 26 Sn    0.00000   -0.00052    1.62668
 27 O    -2.41248   -0.02533   -0.79552
 28 O     2.41248   -0.02533   -0.79552
 29 O    -0.00000    0.00137   -0.23340
 30 O    -0.00000    0.00162    0.15895
 31 Sn   -0.00000    0.02280    0.99269
 32 Sn    0.00000   -0.02197    0.67730
 33 O    -0.95432    0.03105   -0.09472
 34 O     0.95432    0.03105   -0.09472
 35 O    -0.00000    0.00846   -0.57138
 36 O     0.00000   -0.00395   -0.01514
 37 Sn   -0.00000    0.00232    0.00235
 38 Sn   -0.00000    0.02274    0.00035
 39 O     0.00715   -0.00463    0.00038
 40 O    -0.00715   -0.00463    0.00038
 41 O     0.00000   -0.01516    0.02066
 42 O     0.00000   -0.01133   -0.00411
 43 Sn   -0.00000    0.00064    0.01596
 44 Sn   -0.00000    0.05211   -0.04133
 45 O    -0.00211   -0.04459   -0.00642
 46 O     0.00211   -0.04459   -0.00642
 47 O     0.00000   -0.00135   -0.01014
 48 O     0.00000   -0.00171    1.34024
 49 Sn   -0.00000    0.00464   -2.17652
 50 Sn    0.00000   -0.01338    1.65006
 51 O    -2.41228    0.02552   -0.79520
 52 O     2.41228    0.02552   -0.79520
 53 O    -0.00000    0.01438   -0.16618
 54 O    -0.00000    0.01238    0.13172
 55 Sn    0.00000   -0.02181    0.99618
 56 Sn    0.00000   -0.10461    0.47176
 57 O    -0.96164   -0.03363   -0.08219
 58 O     0.96164   -0.03363   -0.08219
 59 O    -0.00000    0.01074   -0.58524
 60 O     0.00000   -0.00100   -0.01201
 61 Sn   -0.00000    0.02095    0.01044
 62 Sn    0.00000   -0.01390    0.01253
 63 O    -0.00485   -0.00491    0.00098
 64 O     0.00485   -0.00491    0.00098
 65 O    -0.00000    0.00277    0.01131
 66 O    -0.00000    0.00492   -0.00879
 67 Sn    0.00000   -0.00001    0.01640
 68 Sn   -0.00000    0.03036    0.02783
 69 O    -0.00709   -0.01909    0.00302
 70 O     0.00709   -0.01909    0.00302
 71 O     0.00000   -0.01670   -0.01947
 72 N     0.00000   -0.06340   -0.26463
 73 N    -0.00000    0.02344    0.31442
 74 O     0.00000   -0.06196   -0.18413
 75 O    -0.00000    0.07726   -0.02150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.631151   25.158036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.253544   26.112352    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.869783   27.122962    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.825574   24.455523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:27  -3.86   +inf  -458.100121    3      1      
iter:   2  04:22:05  -4.49  -3.94  -458.096674    3      1      
iter:   3  04:23:43  -4.89  -3.86  -458.099380    3      1      
iter:   4  04:25:21  -4.89  -4.12  -458.097072    2      1      
iter:   5  04:26:59  -5.14  -4.08  -458.098424    3      1      
iter:   6  04:28:37  -5.79  -4.45  -458.098137    2      1      
iter:   7  04:30:15  -6.18  -4.57  -458.098149    3      1      
iter:   8  04:31:53  -6.06  -4.68  -458.098197    3      1      
iter:   9  04:33:31  -6.27  -4.78  -458.098122    2      1      
iter:  10  04:35:09  -6.76  -4.92  -458.098142    2      1      
iter:  11  04:36:47  -7.29  -5.12  -458.098193    2      1      
iter:  12  04:38:25  -7.77  -5.12  -458.098097    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806667, -42.705001, -0.685541) |e|*Ang

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

Kinetic:       +816.138777
Potential:     -771.260171
External:        +0.000000
XC:            -522.574794
Entropy (-ST):   -0.561165
Local:          +19.878673
--------------------------
Free energy:   -458.378679
Extrapolated:  -458.098097

Fermi level: -7.08866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20688    0.17008
  0   322     -7.19374    0.16465
  0   323     -7.08350    0.10825
  0   324     -6.94000    0.04098

  1   321     -7.20989    0.34253
  1   322     -7.20794    0.34099
  1   323     -7.08326    0.21622
  1   324     -6.60490    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33884
  1 Sn   -0.00000    0.00136   -2.22163
  2 Sn   -0.00000    0.01374    1.65118
  3 O    -2.39041   -0.00028   -0.77582
  4 O     2.39041   -0.00028   -0.77582
  5 O     0.00000   -0.01509   -0.16984
  6 O     0.00000   -0.01467    0.13225
  7 Sn    0.00000   -0.00267    0.96113
  8 Sn   -0.00000    0.13636    0.51637
  9 O    -0.91654    0.01622   -0.03962
 10 O     0.91654    0.01622   -0.03962
 11 O    -0.00000    0.01912   -0.57181
 12 O    -0.00000    0.00490    0.00542
 13 Sn    0.00000   -0.00560    0.01812
 14 Sn   -0.00000    0.00069    0.01702
 15 O     0.00052    0.00758   -0.00721
 16 O    -0.00052    0.00758   -0.00721
 17 O    -0.00000    0.00848   -0.01454
 18 O    -0.00000    0.00279   -0.01472
 19 Sn   -0.00000    0.01657    0.05429
 20 Sn    0.00000   -0.00468    0.00021
 21 O    -0.00687    0.01343    0.00154
 22 O     0.00687    0.01343    0.00154
 23 O    -0.00000    0.01803   -0.02042
 24 O    -0.00000    0.00003    1.29573
 25 Sn    0.00000   -0.00599   -2.17501
 26 Sn    0.00000   -0.00052    1.62632
 27 O    -2.41261   -0.02533   -0.79579
 28 O     2.41261   -0.02533   -0.79579
 29 O    -0.00000    0.00137   -0.23344
 30 O    -0.00000    0.00162    0.15890
 31 Sn   -0.00000    0.02280    0.99270
 32 Sn    0.00000   -0.02198    0.67738
 33 O    -0.95432    0.03106   -0.09476
 34 O     0.95432    0.03106   -0.09476
 35 O    -0.00000    0.00846   -0.57141
 36 O     0.00000   -0.00394   -0.01514
 37 Sn   -0.00000    0.00225    0.00256
 38 Sn   -0.00000    0.02270    0.00042
 39 O     0.00710   -0.00461    0.00040
 40 O    -0.00710   -0.00461    0.00040
 41 O     0.00000   -0.01507    0.02065
 42 O     0.00000   -0.01123   -0.00407
 43 Sn   -0.00000    0.00083    0.01602
 44 Sn   -0.00000    0.04958   -0.05537
 45 O    -0.00196   -0.04423   -0.00657
 46 O     0.00196   -0.04423   -0.00657
 47 O     0.00000   -0.00162   -0.00939
 48 O     0.00000   -0.00171    1.33973
 49 Sn   -0.00000    0.00464   -2.17662
 50 Sn    0.00000   -0.01338    1.64970
 51 O    -2.41241    0.02552   -0.79546
 52 O     2.41241    0.02552   -0.79546
 53 O    -0.00000    0.01438   -0.16622
 54 O    -0.00000    0.01238    0.13167
 55 Sn    0.00000   -0.02181    0.99619
 56 Sn    0.00000   -0.10461    0.47182
 57 O    -0.96164   -0.03363   -0.08223
 58 O     0.96164   -0.03363   -0.08223
 59 O    -0.00000    0.01074   -0.58526
 60 O     0.00000   -0.00100   -0.01201
 61 Sn   -0.00000    0.02096    0.01043
 62 Sn    0.00000   -0.01389    0.01247
 63 O    -0.00491   -0.00489    0.00102
 64 O     0.00491   -0.00489    0.00102
 65 O    -0.00000    0.00274    0.01118
 66 O    -0.00000    0.00489   -0.00879
 67 Sn    0.00000    0.00013    0.01573
 68 Sn   -0.00000    0.03089    0.02904
 69 O    -0.00485   -0.01696    0.00082
 70 O     0.00485   -0.01696    0.00082
 71 O     0.00000   -0.01634   -0.01834
 72 N     0.00000   -0.00384   -0.10838
 73 N     0.00000   -0.08144    0.04538
 74 O     0.00000   -0.02096   -0.04597
 75 O    -0.00000    0.05676   -0.00418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.631929   25.155464    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.248088   26.114717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.869696   27.121594    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.828191   24.454716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:35  -3.68   +inf  -458.104410    3      1      
iter:   2  04:53:14  -4.24  -3.68  -458.092422    4      1      
iter:   3  04:54:52  -4.63  -3.37  -458.099401    3      1      
iter:   4  04:56:30  -4.97  -4.25  -458.098587    3      1      
iter:   5  04:58:09  -5.18  -4.29  -458.099003    3      1      
iter:   6  04:59:47  -5.55  -4.57  -458.099020    2      1      
iter:   7  05:01:25  -5.93  -4.61  -458.098882    2      1      
iter:   8  05:03:04  -6.00  -4.78  -458.098939    3      1      
iter:   9  05:04:42  -6.45  -4.93  -458.098843    2      1      
iter:  10  05:06:20  -7.01  -4.96  -458.098944    2      1      
iter:  11  05:07:59  -7.17  -5.09  -458.098890    2      1      
iter:  12  05:09:37  -7.43  -5.21  -458.098864    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806636, -42.706880, -0.682999) |e|*Ang

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

Kinetic:       +816.104855
Potential:     -771.232571
External:        +0.000000
XC:            -522.567236
Entropy (-ST):   -0.561147
Local:          +19.876661
--------------------------
Free energy:   -458.379438
Extrapolated:  -458.098864

Fermi level: -7.08651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20471    0.17007
  0   322     -7.19157    0.16464
  0   323     -7.08128    0.10821
  0   324     -6.93803    0.04105

  1   321     -7.20774    0.34253
  1   322     -7.20575    0.34096
  1   323     -7.08103    0.21614
  1   324     -6.60296    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33880
  1 Sn   -0.00000    0.00136   -2.22175
  2 Sn   -0.00000    0.01374    1.65137
  3 O    -2.39020   -0.00028   -0.77550
  4 O     2.39020   -0.00028   -0.77550
  5 O     0.00000   -0.01509   -0.16960
  6 O     0.00000   -0.01467    0.13238
  7 Sn    0.00000   -0.00267    0.96116
  8 Sn   -0.00000    0.13636    0.51645
  9 O    -0.91649    0.01622   -0.03961
 10 O     0.91649    0.01622   -0.03961
 11 O    -0.00000    0.01911   -0.57185
 12 O    -0.00000    0.00490    0.00522
 13 Sn    0.00000   -0.00555    0.01843
 14 Sn   -0.00000    0.00068    0.01726
 15 O     0.00049    0.00755   -0.00727
 16 O    -0.00049    0.00755   -0.00727
 17 O    -0.00000    0.00844   -0.01498
 18 O    -0.00000    0.00274   -0.01484
 19 Sn   -0.00000    0.01708    0.05534
 20 Sn    0.00000   -0.00505    0.00016
 21 O    -0.00717    0.01391    0.00188
 22 O     0.00717    0.01391    0.00188
 23 O    -0.00000    0.01756   -0.02018
 24 O    -0.00000    0.00003    1.29569
 25 Sn    0.00000   -0.00599   -2.17514
 26 Sn    0.00000   -0.00052    1.62651
 27 O    -2.41239   -0.02533   -0.79547
 28 O     2.41239   -0.02533   -0.79547
 29 O    -0.00000    0.00137   -0.23321
 30 O    -0.00000    0.00162    0.15903
 31 Sn   -0.00000    0.02280    0.99273
 32 Sn    0.00000   -0.02198    0.67745
 33 O    -0.95427    0.03106   -0.09475
 34 O     0.95427    0.03106   -0.09475
 35 O    -0.00000    0.00847   -0.57145
 36 O     0.00000   -0.00394   -0.01530
 37 Sn   -0.00000    0.00219    0.00289
 38 Sn   -0.00000    0.02267    0.00051
 39 O     0.00707   -0.00459    0.00031
 40 O    -0.00707   -0.00459    0.00031
 41 O     0.00000   -0.01498    0.02036
 42 O     0.00000   -0.01120   -0.00436
 43 Sn   -0.00000    0.00044    0.01639
 44 Sn   -0.00000    0.04922   -0.06655
 45 O    -0.00246   -0.04466   -0.00630
 46 O     0.00246   -0.04466   -0.00630
 47 O     0.00000   -0.00156   -0.00912
 48 O     0.00000   -0.00171    1.33969
 49 Sn   -0.00000    0.00465   -2.17674
 50 Sn    0.00000   -0.01338    1.64989
 51 O    -2.41219    0.02552   -0.79515
 52 O     2.41219    0.02552   -0.79515
 53 O    -0.00000    0.01437   -0.16598
 54 O    -0.00000    0.01238    0.13180
 55 Sn    0.00000   -0.02182    0.99620
 56 Sn    0.00000   -0.10461    0.47190
 57 O    -0.96160   -0.03363   -0.08221
 58 O     0.96160   -0.03363   -0.08221
 59 O    -0.00000    0.01074   -0.58529
 60 O     0.00000   -0.00100   -0.01215
 61 Sn   -0.00000    0.02099    0.01067
 62 Sn    0.00000   -0.01384    0.01246
 63 O    -0.00495   -0.00488    0.00093
 64 O     0.00495   -0.00488    0.00093
 65 O    -0.00000    0.00271    0.01069
 66 O    -0.00000    0.00488   -0.00914
 67 Sn    0.00000    0.00002    0.01652
 68 Sn   -0.00000    0.03038    0.03118
 69 O    -0.00387   -0.01573   -0.00021
 70 O     0.00387   -0.01573   -0.00021
 71 O     0.00000   -0.01594   -0.01776
 72 N    -0.00000    0.00916   -0.02881
 73 N     0.00000   -0.01233   -0.08769
 74 O     0.00000   -0.04141    0.00097
 75 O    -0.00000    0.03195    0.01478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.634003   25.152911    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.240223   26.119852    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.870493   27.120539    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.832615   24.453668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:19:21  -3.30   +inf  -458.100990    3      1      
iter:   2  05:20:59  -3.94  -3.82  -458.093043    3      1      
iter:   3  05:22:37  -4.34  -3.56  -458.098497    3      1      
iter:   4  05:24:15  -4.65  -4.19  -458.097893    3      1      
iter:   5  05:25:53  -4.92  -4.27  -458.098364    3      1      
iter:   6  05:27:31  -5.23  -4.31  -458.098004    3      1      
iter:   7  05:29:09  -5.46  -4.52  -458.097854    3      1      
iter:   8  05:30:47  -5.61  -4.73  -458.097949    3      1      
iter:   9  05:32:25  -6.25  -4.85  -458.097869    2      1      
iter:  10  05:34:03  -6.74  -4.86  -458.097844    2      1      
iter:  11  05:35:42  -6.88  -4.91  -458.098016    2      1      
iter:  12  05:37:20  -6.89  -5.04  -458.097839    2      1      
iter:  13  05:38:58  -7.43  -5.24  -458.097897    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806567, -42.709435, -0.678917) |e|*Ang

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

Kinetic:       +816.062900
Potential:     -771.199691
External:        +0.000000
XC:            -522.557106
Entropy (-ST):   -0.561158
Local:          +19.876578
--------------------------
Free energy:   -458.378476
Extrapolated:  -458.097897

Fermi level: -7.08289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20113    0.17008
  0   322     -7.18787    0.16461
  0   323     -7.07755    0.10814
  0   324     -6.93465    0.04112

  1   321     -7.20419    0.34259
  1   322     -7.20204    0.34089
  1   323     -7.07731    0.21602
  1   324     -6.59960    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33884
  1 Sn   -0.00000    0.00137   -2.22144
  2 Sn   -0.00000    0.01374    1.65210
  3 O    -2.38996   -0.00028   -0.77515
  4 O     2.38996   -0.00028   -0.77515
  5 O     0.00000   -0.01510   -0.16953
  6 O     0.00000   -0.01467    0.13231
  7 Sn    0.00000   -0.00267    0.96128
  8 Sn   -0.00000    0.13637    0.51662
  9 O    -0.91648    0.01621   -0.03966
 10 O     0.91648    0.01621   -0.03966
 11 O    -0.00000    0.01910   -0.57197
 12 O    -0.00000    0.00489    0.00503
 13 Sn    0.00000   -0.00542    0.01860
 14 Sn   -0.00000    0.00071    0.01752
 15 O     0.00045    0.00748   -0.00734
 16 O    -0.00045    0.00748   -0.00734
 17 O    -0.00000    0.00831   -0.01526
 18 O    -0.00000    0.00258   -0.01498
 19 Sn   -0.00000    0.01748    0.05486
 20 Sn    0.00000   -0.00496   -0.00263
 21 O    -0.00748    0.01449    0.00186
 22 O     0.00748    0.01449    0.00186
 23 O    -0.00000    0.01716   -0.02027
 24 O    -0.00000    0.00003    1.29574
 25 Sn    0.00000   -0.00599   -2.17483
 26 Sn    0.00000   -0.00052    1.62724
 27 O    -2.41215   -0.02533   -0.79511
 28 O     2.41215   -0.02533   -0.79511
 29 O    -0.00000    0.00137   -0.23314
 30 O    -0.00000    0.00163    0.15897
 31 Sn   -0.00000    0.02280    0.99286
 32 Sn    0.00000   -0.02199    0.67759
 33 O    -0.95426    0.03106   -0.09480
 34 O     0.95426    0.03106   -0.09480
 35 O    -0.00000    0.00847   -0.57158
 36 O     0.00000   -0.00391   -0.01549
 37 Sn   -0.00000    0.00204    0.00318
 38 Sn   -0.00000    0.02262    0.00066
 39 O     0.00703   -0.00456    0.00023
 40 O    -0.00703   -0.00456    0.00023
 41 O     0.00000   -0.01480    0.02037
 42 O     0.00000   -0.01123   -0.00447
 43 Sn   -0.00000    0.00057    0.01508
 44 Sn   -0.00000    0.04879   -0.08131
 45 O    -0.00336   -0.04489   -0.00584
 46 O     0.00336   -0.04489   -0.00584
 47 O     0.00000   -0.00125   -0.00943
 48 O     0.00000   -0.00171    1.33973
 49 Sn   -0.00000    0.00464   -2.17644
 50 Sn    0.00000   -0.01338    1.65062
 51 O    -2.41195    0.02552   -0.79479
 52 O     2.41195    0.02552   -0.79479
 53 O    -0.00000    0.01438   -0.16591
 54 O    -0.00000    0.01237    0.13174
 55 Sn    0.00000   -0.02182    0.99631
 56 Sn    0.00000   -0.10460    0.47205
 57 O    -0.96159   -0.03362   -0.08227
 58 O     0.96159   -0.03362   -0.08227
 59 O    -0.00000    0.01074   -0.58541
 60 O     0.00000   -0.00102   -0.01229
 61 Sn   -0.00000    0.02101    0.01094
 62 Sn    0.00000   -0.01381    0.01238
 63 O    -0.00500   -0.00485    0.00088
 64 O     0.00500   -0.00485    0.00088
 65 O    -0.00000    0.00270    0.01040
 66 O    -0.00000    0.00502   -0.00947
 67 Sn    0.00000   -0.00045    0.01663
 68 Sn   -0.00000    0.02935    0.03202
 69 O    -0.00205   -0.01361   -0.00231
 70 O     0.00205   -0.01361   -0.00231
 71 O     0.00000   -0.01585   -0.01765
 72 N    -0.00000    0.02351    0.11337
 73 N    -0.00000    0.04677   -0.30733
 74 O     0.00000   -0.07079    0.08820
 75 O     0.00000   -0.00293    0.03727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.640745   25.152714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.236943   26.126599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.870202   27.125561    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.840295   24.453516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:47:59  -3.28   +inf  -458.094055    3      1      
iter:   2  05:49:38  -4.01  -3.79  -458.103812    3      1      
iter:   3  05:51:16  -4.46  -3.58  -458.096873    3      1      
iter:   4  05:52:55  -4.63  -4.09  -458.095613    3      1      
iter:   5  05:54:33  -4.87  -4.13  -458.096305    3      1      
iter:   6  05:56:11  -5.55  -4.37  -458.096186    3      1      
iter:   7  05:57:50  -5.69  -4.48  -458.096017    3      1      
iter:   8  05:59:28  -5.80  -4.60  -458.095878    3      1      
iter:   9  06:01:07  -6.19  -4.71  -458.096243    2      1      
iter:  10  06:02:45  -6.42  -4.70  -458.095809    3      1      
iter:  11  06:04:24  -6.92  -4.78  -458.095956    2      1      
iter:  12  06:06:02  -7.20  -4.90  -458.095907    2      1      
iter:  13  06:07:41  -7.25  -4.95  -458.095982    2      1      
iter:  14  06:09:19  -7.26  -5.18  -458.095998    2      1      
iter:  15  06:10:58  -7.94  -5.33  -458.095977    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806537, -42.710839, -0.677376) |e|*Ang

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

Kinetic:       +815.964777
Potential:     -771.121932
External:        +0.000000
XC:            -522.535056
Entropy (-ST):   -0.561148
Local:          +19.876808
--------------------------
Free energy:   -458.376551
Extrapolated:  -458.095977

Fermi level: -7.08159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19976    0.17006
  0   322     -7.18653    0.16459
  0   323     -7.07617    0.10810
  0   324     -6.93333    0.04112

  1   321     -7.20284    0.34255
  1   322     -7.20072    0.34088
  1   323     -7.07592    0.21592
  1   324     -6.59826    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33920
  1 Sn   -0.00000    0.00136   -2.22130
  2 Sn   -0.00000    0.01374    1.65211
  3 O    -2.39015   -0.00028   -0.77537
  4 O     2.39015   -0.00028   -0.77537
  5 O     0.00000   -0.01510   -0.16977
  6 O     0.00000   -0.01467    0.13222
  7 Sn    0.00000   -0.00266    0.96131
  8 Sn   -0.00000    0.13638    0.51661
  9 O    -0.91652    0.01621   -0.03964
 10 O     0.91652    0.01621   -0.03964
 11 O    -0.00000    0.01909   -0.57191
 12 O    -0.00000    0.00487    0.00514
 13 Sn    0.00000   -0.00520    0.01837
 14 Sn   -0.00000    0.00079    0.01769
 15 O     0.00046    0.00736   -0.00730
 16 O    -0.00046    0.00736   -0.00730
 17 O    -0.00000    0.00796   -0.01528
 18 O    -0.00000    0.00228   -0.01495
 19 Sn   -0.00000    0.01773    0.05443
 20 Sn    0.00000   -0.00332   -0.00630
 21 O    -0.00813    0.01525    0.00284
 22 O     0.00813    0.01525    0.00284
 23 O    -0.00000    0.01720   -0.02020
 24 O    -0.00000    0.00003    1.29609
 25 Sn    0.00000   -0.00599   -2.17468
 26 Sn    0.00000   -0.00052    1.62724
 27 O    -2.41235   -0.02533   -0.79534
 28 O     2.41235   -0.02533   -0.79534
 29 O    -0.00000    0.00137   -0.23338
 30 O    -0.00000    0.00163    0.15886
 31 Sn   -0.00000    0.02280    0.99289
 32 Sn    0.00000   -0.02199    0.67756
 33 O    -0.95430    0.03106   -0.09479
 34 O     0.95430    0.03106   -0.09479
 35 O    -0.00000    0.00848   -0.57151
 36 O     0.00000   -0.00389   -0.01536
 37 Sn   -0.00000    0.00207    0.00308
 38 Sn   -0.00000    0.02255    0.00056
 39 O     0.00706   -0.00454    0.00019
 40 O    -0.00706   -0.00454    0.00019
 41 O     0.00000   -0.01454    0.02017
 42 O     0.00000   -0.01121   -0.00448
 43 Sn   -0.00000    0.00045    0.01472
 44 Sn   -0.00000    0.04631   -0.08478
 45 O    -0.00575   -0.04355   -0.00317
 46 O     0.00575   -0.04355   -0.00317
 47 O     0.00000   -0.00167   -0.00923
 48 O     0.00000   -0.00171    1.34008
 49 Sn   -0.00000    0.00464   -2.17629
 50 Sn    0.00000   -0.01338    1.65062
 51 O    -2.41215    0.02552   -0.79501
 52 O     2.41215    0.02552   -0.79501
 53 O    -0.00000    0.01438   -0.16615
 54 O    -0.00000    0.01238    0.13165
 55 Sn    0.00000   -0.02182    0.99637
 56 Sn    0.00000   -0.10461    0.47197
 57 O    -0.96163   -0.03362   -0.08225
 58 O     0.96163   -0.03362   -0.08225
 59 O    -0.00000    0.01073   -0.58534
 60 O     0.00000   -0.00103   -0.01214
 61 Sn   -0.00000    0.02079    0.01084
 62 Sn    0.00000   -0.01384    0.01189
 63 O    -0.00499   -0.00476    0.00094
 64 O     0.00499   -0.00476    0.00094
 65 O    -0.00000    0.00279    0.01065
 66 O    -0.00000    0.00523   -0.00945
 67 Sn    0.00000   -0.00040    0.01687
 68 Sn   -0.00000    0.02767    0.03241
 69 O     0.00094   -0.01047   -0.00566
 70 O    -0.00094   -0.01047   -0.00566
 71 O     0.00000   -0.01549   -0.01788
 72 N    -0.00000    0.04493    0.19061
 73 N    -0.00000    0.07161   -0.41003
 74 O     0.00000   -0.12491    0.08674
 75 O     0.00000   -0.00580    0.05163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.656192   25.150143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.231420   26.137237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.864887   27.135876    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.858544   24.454047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:23  -2.69   +inf  -458.090178    3      1      
iter:   2  06:19:01  -3.45  -3.64  -458.104919    4      1      
iter:   3  06:20:39  -3.91  -3.43  -458.094481    3      1      
iter:   4  06:22:18  -4.18  -3.93  -458.092766    3      1      
iter:   5  06:23:56  -4.33  -3.92  -458.093717    3      1      
iter:   6  06:25:34  -4.91  -4.19  -458.093610    2      1      
iter:   7  06:27:12  -5.14  -4.26  -458.093336    3      1      
iter:   8  06:28:50  -5.22  -4.46  -458.093280    3      1      
iter:   9  06:30:29  -5.58  -4.59  -458.093250    2      1      
iter:  10  06:32:07  -6.04  -4.73  -458.093324    2      1      
iter:  11  06:33:45  -6.45  -4.76  -458.093395    2      1      
iter:  12  06:35:23  -6.84  -4.85  -458.093154    2      1      
iter:  13  06:37:01  -6.71  -4.80  -458.093430    3      1      
iter:  14  06:38:39  -7.05  -5.08  -458.093371    2      1      
iter:  15  06:40:17  -7.68  -5.22  -458.093371    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806548, -42.713667, -0.675246) |e|*Ang

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

Kinetic:       +815.873777
Potential:     -771.046856
External:        +0.000000
XC:            -522.517904
Entropy (-ST):   -0.561136
Local:          +19.878180
--------------------------
Free energy:   -458.373939
Extrapolated:  -458.093371

Fermi level: -7.07984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19796    0.17004
  0   322     -7.18497    0.16467
  0   323     -7.07414    0.10795
  0   324     -6.93173    0.04117

  1   321     -7.20107    0.34254
  1   322     -7.19911    0.34099
  1   323     -7.07389    0.21561
  1   324     -6.59668    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33886
  1 Sn   -0.00000    0.00137   -2.22159
  2 Sn   -0.00000    0.01374    1.65197
  3 O    -2.39004   -0.00028   -0.77508
  4 O     2.39004   -0.00028   -0.77508
  5 O     0.00000   -0.01510   -0.16930
  6 O     0.00000   -0.01467    0.13255
  7 Sn    0.00000   -0.00265    0.96115
  8 Sn   -0.00000    0.13640    0.51663
  9 O    -0.91645    0.01619   -0.03953
 10 O     0.91645    0.01619   -0.03953
 11 O    -0.00000    0.01907   -0.57176
 12 O    -0.00000    0.00483    0.00509
 13 Sn    0.00000   -0.00453    0.01834
 14 Sn   -0.00000    0.00093    0.01838
 15 O     0.00053    0.00703   -0.00732
 16 O    -0.00053    0.00703   -0.00732
 17 O    -0.00000    0.00728   -0.01555
 18 O    -0.00000    0.00171   -0.01501
 19 Sn   -0.00000    0.01863    0.05450
 20 Sn    0.00000   -0.00102   -0.01514
 21 O    -0.00975    0.01666    0.00501
 22 O     0.00975    0.01666    0.00501
 23 O    -0.00000    0.01677   -0.01996
 24 O    -0.00000    0.00003    1.29576
 25 Sn    0.00000   -0.00599   -2.17498
 26 Sn    0.00000   -0.00052    1.62711
 27 O    -2.41224   -0.02533   -0.79504
 28 O     2.41224   -0.02533   -0.79504
 29 O    -0.00000    0.00138   -0.23291
 30 O    -0.00000    0.00163    0.15920
 31 Sn   -0.00000    0.02279    0.99275
 32 Sn    0.00000   -0.02202    0.67757
 33 O    -0.95422    0.03107   -0.09468
 34 O     0.95422    0.03107   -0.09468
 35 O    -0.00000    0.00851   -0.57135
 36 O     0.00000   -0.00381   -0.01537
 37 Sn   -0.00000    0.00193    0.00322
 38 Sn   -0.00000    0.02236    0.00047
 39 O     0.00711   -0.00444   -0.00001
 40 O    -0.00711   -0.00444   -0.00001
 41 O     0.00000   -0.01363    0.01974
 42 O     0.00000   -0.01096   -0.00497
 43 Sn    0.00000    0.00016    0.01338
 44 Sn   -0.00000    0.03445   -0.08142
 45 O    -0.01142   -0.03960    0.00251
 46 O     0.01142   -0.03960    0.00251
 47 O     0.00000   -0.00214   -0.00921
 48 O     0.00000   -0.00171    1.33975
 49 Sn   -0.00000    0.00464   -2.17659
 50 Sn    0.00000   -0.01338    1.65049
 51 O    -2.41204    0.02552   -0.79472
 52 O     2.41204    0.02552   -0.79472
 53 O    -0.00000    0.01437   -0.16568
 54 O    -0.00000    0.01237    0.13199
 55 Sn    0.00000   -0.02183    0.99619
 56 Sn    0.00000   -0.10460    0.47187
 57 O    -0.96156   -0.03360   -0.08214
 58 O     0.96156   -0.03360   -0.08214
 59 O    -0.00000    0.01072   -0.58516
 60 O     0.00000   -0.00107   -0.01199
 61 Sn   -0.00000    0.02031    0.01095
 62 Sn    0.00000   -0.01378    0.01094
 63 O    -0.00497   -0.00457    0.00098
 64 O     0.00497   -0.00457    0.00098
 65 O    -0.00000    0.00273    0.01082
 66 O    -0.00000    0.00534   -0.00989
 67 Sn    0.00000   -0.00048    0.01859
 68 Sn   -0.00000    0.02528    0.03480
 69 O     0.00625   -0.00521   -0.01233
 70 O    -0.00625   -0.00521   -0.01233
 71 O     0.00000   -0.01475   -0.01810
 72 N     0.00000   -0.00961    0.32913
 73 N    -0.00000    0.18205   -0.57520
 74 O     0.00000   -0.20112    0.16121
 75 O    -0.00000    0.04438    0.08318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.659880   25.149982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.234927   26.136286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.856943   27.141758    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.871118   24.456320    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:58  -3.19   +inf  -458.094365    3      1      
iter:   2  06:54:56  -3.95  -3.78  -458.105733    3      1      
iter:   3  06:57:07  -4.42  -3.53  -458.096499    3      1      
iter:   4  06:59:18  -4.80  -4.09  -458.097264    3      1      
iter:   5  07:01:29  -5.04  -4.25  -458.097091    2      1      
iter:   6  07:03:41  -5.22  -4.28  -458.097322    3      1      
iter:   7  07:05:51  -5.46  -4.47  -458.097120    3      1      
iter:   8  07:08:03  -5.84  -4.62  -458.097181    3      1      
iter:   9  07:10:14  -6.22  -4.75  -458.097168    3      1      
iter:  10  07:12:25  -6.78  -4.80  -458.097160    2      1      
iter:  11  07:14:37  -6.93  -4.86  -458.097293    2      1      
iter:  12  07:16:49  -7.23  -5.00  -458.097130    2      1      
iter:  13  07:19:01  -7.45  -5.08  -458.097186    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806645, -42.714581, -0.675682) |e|*Ang

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

Kinetic:       +815.885409
Potential:     -771.052350
External:        +0.000000
XC:            -522.527272
Entropy (-ST):   -0.561005
Local:          +19.877531
--------------------------
Free energy:   -458.377689
Extrapolated:  -458.097186

Fermi level: -7.08025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19833    0.17002
  0   322     -7.18547    0.16471
  0   323     -7.07439    0.10785
  0   324     -6.93208    0.04115

  1   321     -7.20142    0.34249
  1   322     -7.19962    0.34107
  1   323     -7.07413    0.21542
  1   324     -6.59700    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33874
  1 Sn   -0.00000    0.00137   -2.22201
  2 Sn   -0.00000    0.01374    1.65088
  3 O    -2.39033   -0.00028   -0.77562
  4 O     2.39033   -0.00028   -0.77562
  5 O     0.00000   -0.01510   -0.16934
  6 O     0.00000   -0.01467    0.13262
  7 Sn    0.00000   -0.00263    0.96098
  8 Sn   -0.00000    0.13640    0.51656
  9 O    -0.91646    0.01619   -0.03955
 10 O     0.91646    0.01619   -0.03955
 11 O    -0.00000    0.01907   -0.57178
 12 O    -0.00000    0.00482    0.00489
 13 Sn    0.00000   -0.00420    0.01857
 14 Sn   -0.00000    0.00093    0.01911
 15 O     0.00059    0.00686   -0.00734
 16 O    -0.00059    0.00686   -0.00734
 17 O    -0.00000    0.00704   -0.01569
 18 O    -0.00000    0.00166   -0.01427
 19 Sn   -0.00000    0.01913    0.05478
 20 Sn   -0.00000    0.00105   -0.01275
 21 O    -0.00981    0.01652    0.00625
 22 O     0.00981    0.01652    0.00625
 23 O    -0.00000    0.01728   -0.01994
 24 O    -0.00000    0.00003    1.29564
 25 Sn    0.00000   -0.00599   -2.17539
 26 Sn    0.00000   -0.00052    1.62602
 27 O    -2.41252   -0.02533   -0.79559
 28 O     2.41252   -0.02533   -0.79559
 29 O    -0.00000    0.00138   -0.23295
 30 O    -0.00000    0.00164    0.15927
 31 Sn   -0.00000    0.02279    0.99256
 32 Sn    0.00000   -0.02203    0.67752
 33 O    -0.95422    0.03108   -0.09470
 34 O     0.95422    0.03108   -0.09470
 35 O    -0.00000    0.00852   -0.57135
 36 O     0.00000   -0.00377   -0.01542
 37 Sn   -0.00000    0.00199    0.00340
 38 Sn   -0.00000    0.02220    0.00043
 39 O     0.00719   -0.00437   -0.00013
 40 O    -0.00719   -0.00437   -0.00013
 41 O     0.00000   -0.01333    0.01906
 42 O     0.00000   -0.01086   -0.00508
 43 Sn    0.00000   -0.00079    0.01403
 44 Sn   -0.00000    0.02812   -0.04759
 45 O    -0.01732   -0.03322    0.00994
 46 O     0.01732   -0.03322    0.00994
 47 O     0.00000   -0.00371   -0.00807
 48 O     0.00000   -0.00171    1.33963
 49 Sn   -0.00000    0.00464   -2.17700
 50 Sn    0.00000   -0.01337    1.64939
 51 O    -2.41232    0.02552   -0.79526
 52 O     2.41232    0.02552   -0.79526
 53 O    -0.00000    0.01437   -0.16572
 54 O    -0.00000    0.01237    0.13206
 55 Sn    0.00000   -0.02184    0.99599
 56 Sn    0.00000   -0.10459    0.47174
 57 O    -0.96157   -0.03361   -0.08215
 58 O     0.96157   -0.03361   -0.08215
 59 O    -0.00000    0.01069   -0.58518
 60 O     0.00000   -0.00109   -0.01207
 61 Sn   -0.00000    0.01999    0.01071
 62 Sn    0.00000   -0.01365    0.01050
 63 O    -0.00492   -0.00449    0.00092
 64 O     0.00492   -0.00449    0.00092
 65 O    -0.00000    0.00257    0.01097
 66 O    -0.00000    0.00511   -0.00947
 67 Sn   -0.00000    0.00037    0.02028
 68 Sn   -0.00000    0.02506    0.03577
 69 O     0.01001   -0.00233   -0.01587
 70 O    -0.01001   -0.00233   -0.01587
 71 O     0.00000   -0.01374   -0.01838
 72 N     0.00000   -0.00487    0.20786
 73 N    -0.00000    0.09327   -0.47062
 74 O     0.00000   -0.13209    0.18595
 75 O     0.00000   -0.01392    0.03457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.661678   25.148048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.236959   26.131221    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.844650   27.148313    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.886388   24.459235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:26  -2.95   +inf  -458.096083    4      1      
iter:   2  07:30:39  -3.65  -3.49  -458.124003    4      1      
iter:   3  07:32:50  -4.12  -3.21  -458.101080    4      1      
iter:   4  07:35:01  -4.48  -4.01  -458.101783    3      1      
iter:   5  07:37:12  -4.68  -4.05  -458.100590    3      1      
iter:   6  07:39:24  -4.99  -4.07  -458.101461    3      1      
iter:   7  07:41:35  -5.35  -4.21  -458.100892    3      1      
iter:   8  07:43:46  -5.36  -4.39  -458.101206    3      1      
iter:   9  07:46:02  -5.75  -4.53  -458.101006    3      1      
iter:  10  07:48:12  -6.23  -4.68  -458.101071    2      1      
iter:  11  07:50:23  -6.68  -4.75  -458.101027    2      1      
iter:  12  07:52:34  -6.77  -4.88  -458.101221    2      1      
iter:  13  07:54:42  -6.88  -4.91  -458.100951    3      1      
iter:  14  07:56:53  -7.16  -4.98  -458.101048    2      1      
iter:  15  07:59:04  -7.67  -5.25  -458.101038    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806790, -42.717339, -0.682569) |e|*Ang

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

Kinetic:       +815.842742
Potential:     -771.016839
External:        +0.000000
XC:            -522.522990
Entropy (-ST):   -0.560920
Local:          +19.876509
--------------------------
Free energy:   -458.381498
Extrapolated:  -458.101038

Fermi level: -7.08622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20442    0.17007
  0   322     -7.19161    0.16478
  0   323     -7.08015    0.10774
  0   324     -6.93778    0.04106

  1   321     -7.20749    0.34257
  1   322     -7.20581    0.34124
  1   323     -7.07989    0.21518
  1   324     -6.60269    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33865
  1 Sn   -0.00000    0.00137   -2.22209
  2 Sn   -0.00000    0.01374    1.65031
  3 O    -2.39039   -0.00029   -0.77582
  4 O     2.39039   -0.00029   -0.77582
  5 O     0.00000   -0.01511   -0.16950
  6 O     0.00000   -0.01468    0.13248
  7 Sn    0.00000   -0.00263    0.96110
  8 Sn   -0.00000    0.13644    0.51658
  9 O    -0.91653    0.01617   -0.03955
 10 O     0.91653    0.01617   -0.03955
 11 O    -0.00000    0.01905   -0.57177
 12 O    -0.00000    0.00478    0.00514
 13 Sn    0.00000   -0.00375    0.01790
 14 Sn   -0.00000    0.00112    0.01960
 15 O     0.00059    0.00662   -0.00725
 16 O    -0.00059    0.00662   -0.00725
 17 O    -0.00000    0.00678   -0.01518
 18 O    -0.00000    0.00178   -0.01373
 19 Sn   -0.00000    0.01978    0.05619
 20 Sn    0.00000   -0.00216   -0.01474
 21 O    -0.01042    0.01624    0.00740
 22 O     0.01042    0.01624    0.00740
 23 O    -0.00000    0.01723   -0.01837
 24 O    -0.00000    0.00003    1.29554
 25 Sn    0.00000   -0.00599   -2.17547
 26 Sn    0.00000   -0.00052    1.62544
 27 O    -2.41258   -0.02533   -0.79579
 28 O     2.41258   -0.02533   -0.79579
 29 O    -0.00000    0.00138   -0.23311
 30 O    -0.00000    0.00164    0.15913
 31 Sn   -0.00000    0.02277    0.99277
 32 Sn    0.00000   -0.02206    0.67753
 33 O    -0.95428    0.03107   -0.09470
 34 O     0.95428    0.03107   -0.09470
 35 O    -0.00000    0.00855   -0.57132
 36 O     0.00000   -0.00372   -0.01522
 37 Sn   -0.00000    0.00195    0.00280
 38 Sn   -0.00000    0.02202    0.00028
 39 O     0.00722   -0.00428    0.00000
 40 O    -0.00722   -0.00428    0.00000
 41 O     0.00000   -0.01268    0.01927
 42 O     0.00000   -0.01075   -0.00473
 43 Sn    0.00000   -0.00178    0.01186
 44 Sn   -0.00000    0.03154   -0.01624
 45 O    -0.02202   -0.02703    0.01560
 46 O     0.02202   -0.02703    0.01560
 47 O     0.00000   -0.00376   -0.00728
 48 O     0.00000   -0.00171    1.33954
 49 Sn   -0.00000    0.00464   -2.17709
 50 Sn    0.00000   -0.01337    1.64882
 51 O    -2.41239    0.02552   -0.79546
 52 O     2.41239    0.02552   -0.79546
 53 O    -0.00000    0.01437   -0.16587
 54 O    -0.00000    0.01237    0.13194
 55 Sn    0.00000   -0.02182    0.99614
 56 Sn    0.00000   -0.10459    0.47170
 57 O    -0.96163   -0.03359   -0.08215
 58 O     0.96163   -0.03359   -0.08215
 59 O    -0.00000    0.01069   -0.58517
 60 O     0.00000   -0.00111   -0.01175
 61 Sn   -0.00000    0.01960    0.01015
 62 Sn    0.00000   -0.01364    0.00978
 63 O    -0.00498   -0.00437    0.00113
 64 O     0.00498   -0.00437    0.00113
 65 O    -0.00000    0.00232    0.01166
 66 O    -0.00000    0.00482   -0.00949
 67 Sn   -0.00000    0.00048    0.02346
 68 Sn   -0.00000    0.02373    0.04013
 69 O     0.01269    0.00001   -0.01958
 70 O    -0.01269    0.00001   -0.01958
 71 O     0.00000   -0.01331   -0.01782
 72 N     0.00000   -0.08713   -0.06822
 73 N    -0.00000    0.22589   -0.01355
 74 O     0.00000   -0.16789    0.01772
 75 O     0.00000   -0.02109   -0.00138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.662119   25.153999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.247365   26.130764    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.833415   27.160578    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.904331   24.463126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:04:12  -2.67   +inf  -458.094851    4      1      
iter:   2  08:06:24  -3.28  -3.22  -458.166305    4      1      
iter:   3  08:08:35  -3.73  -2.93  -458.106002    4      1      
iter:   4  08:10:46  -4.10  -3.65  -458.103407    3      1      
iter:   5  08:12:58  -4.28  -3.86  -458.102553    3      1      
iter:   6  08:15:10  -4.56  -4.02  -458.102337    3      1      
iter:   7  08:17:22  -5.00  -4.13  -458.101942    3      1      
iter:   8  08:19:33  -5.38  -4.20  -458.102407    3      1      
iter:   9  08:21:44  -5.48  -4.32  -458.102008    2      1      
iter:  10  08:23:55  -5.98  -4.47  -458.101935    2      1      
iter:  11  08:26:02  -6.31  -4.53  -458.102390    3      1      
iter:  12  08:28:13  -6.59  -4.61  -458.102062    2      1      
iter:  13  08:30:25  -6.94  -4.81  -458.102098    2      1      
iter:  14  08:32:37  -6.90  -4.90  -458.102101    2      1      
iter:  15  08:34:48  -7.16  -5.08  -458.102080    2      1      
iter:  16  08:36:59  -7.53  -5.17  -458.102122    2      1      

Converged after 16 iterations.

Dipole moment: (-61.806940, -42.716577, -0.685793) |e|*Ang

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

Kinetic:       +815.701826
Potential:     -770.903950
External:        +0.000000
XC:            -522.497657
Entropy (-ST):   -0.560604
Local:          +19.877961
--------------------------
Free energy:   -458.382423
Extrapolated:  -458.102122

Fermi level: -7.08842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20654    0.17004
  0   322     -7.19413    0.16492
  0   323     -7.08203    0.10757
  0   324     -6.94030    0.04117

  1   321     -7.20955    0.34246
  1   322     -7.20828    0.34146
  1   323     -7.08177    0.21484
  1   324     -6.60522    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33932
  1 Sn   -0.00000    0.00137   -2.22173
  2 Sn   -0.00000    0.01374    1.65149
  3 O    -2.39012   -0.00029   -0.77529
  4 O     2.39012   -0.00029   -0.77529
  5 O     0.00000   -0.01511   -0.16949
  6 O     0.00000   -0.01468    0.13245
  7 Sn    0.00000   -0.00261    0.96113
  8 Sn   -0.00000    0.13644    0.51641
  9 O    -0.91655    0.01616   -0.03953
 10 O     0.91655    0.01616   -0.03953
 11 O    -0.00000    0.01903   -0.57180
 12 O    -0.00000    0.00475    0.00525
 13 Sn    0.00000   -0.00336    0.01737
 14 Sn   -0.00000    0.00120    0.02033
 15 O     0.00072    0.00637   -0.00716
 16 O    -0.00072    0.00637   -0.00716
 17 O    -0.00000    0.00665   -0.01442
 18 O    -0.00000    0.00163   -0.01368
 19 Sn   -0.00000    0.02044    0.05458
 20 Sn    0.00000   -0.00091   -0.01549
 21 O    -0.01075    0.01650    0.00708
 22 O     0.01075    0.01650    0.00708
 23 O    -0.00000    0.01824   -0.02001
 24 O    -0.00000    0.00003    1.29621
 25 Sn    0.00000   -0.00599   -2.17511
 26 Sn    0.00000   -0.00052    1.62662
 27 O    -2.41231   -0.02533   -0.79526
 28 O     2.41231   -0.02533   -0.79526
 29 O    -0.00000    0.00139   -0.23311
 30 O    -0.00000    0.00164    0.15911
 31 Sn   -0.00000    0.02277    0.99277
 32 Sn    0.00000   -0.02207    0.67734
 33 O    -0.95429    0.03108   -0.09470
 34 O     0.95429    0.03108   -0.09470
 35 O    -0.00000    0.00857   -0.57134
 36 O     0.00000   -0.00367   -0.01514
 37 Sn   -0.00000    0.00194    0.00283
 38 Sn   -0.00000    0.02180    0.00026
 39 O     0.00734   -0.00416    0.00011
 40 O    -0.00734   -0.00416    0.00011
 41 O     0.00000   -0.01236    0.01979
 42 O     0.00000   -0.01063   -0.00453
 43 Sn    0.00000   -0.00082    0.01029
 44 Sn   -0.00000    0.02162    0.03576
 45 O    -0.03136   -0.01676    0.02432
 46 O     0.03136   -0.01676    0.02432
 47 O     0.00000   -0.00520   -0.00864
 48 O     0.00000   -0.00173    1.34021
 49 Sn   -0.00000    0.00463   -2.17673
 50 Sn    0.00000   -0.01337    1.64999
 51 O    -2.41211    0.02552   -0.79493
 52 O     2.41211    0.02552   -0.79493
 53 O    -0.00000    0.01437   -0.16586
 54 O    -0.00000    0.01237    0.13191
 55 Sn    0.00000   -0.02183    0.99615
 56 Sn    0.00000   -0.10458    0.47148
 57 O    -0.96166   -0.03358   -0.08213
 58 O     0.96166   -0.03358   -0.08213
 59 O    -0.00000    0.01067   -0.58517
 60 O     0.00000   -0.00113   -0.01146
 61 Sn   -0.00000    0.01933    0.00938
 62 Sn    0.00000   -0.01352    0.00884
 63 O    -0.00491   -0.00427    0.00130
 64 O     0.00491   -0.00427    0.00130
 65 O    -0.00000    0.00207    0.01249
 66 O    -0.00000    0.00453   -0.00968
 67 Sn    0.00000   -0.00036    0.02333
 68 Sn   -0.00000    0.02391    0.03802
 69 O     0.01680    0.00108   -0.02635
 70 O    -0.01680    0.00108   -0.02635
 71 O     0.00000   -0.01319   -0.02019
 72 N     0.00000   -0.02468   -0.17501
 73 N    -0.00000    0.07440    0.12714
 74 O     0.00000   -0.05701   -0.04814
 75 O     0.00000   -0.00981   -0.06678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.654450   25.152913    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.248300   26.124730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.829579   27.156377    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.903390   24.462753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:35  -3.39   +inf  -458.104298    4      1      
iter:   2  08:43:46  -4.11  -3.85  -458.100892    2      1      
iter:   3  08:45:57  -4.53  -3.82  -458.103852    3      1      
iter:   4  08:48:08  -4.44  -3.97  -458.100568    3      1      
iter:   5  08:50:19  -4.94  -4.05  -458.102039    3      1      
iter:   6  08:52:30  -5.56  -4.40  -458.101676    2      1      
iter:   7  08:54:42  -5.78  -4.50  -458.101752    3      1      
iter:   8  08:56:52  -5.98  -4.62  -458.101844    3      1      
iter:   9  08:59:03  -6.17  -4.70  -458.101833    3      1      
iter:  10  09:01:15  -6.54  -4.77  -458.101854    2      1      
iter:  11  09:03:25  -7.04  -4.91  -458.101759    2      1      
iter:  12  09:05:36  -7.27  -5.03  -458.101939    2      1      
iter:  13  09:07:48  -7.52  -4.96  -458.101789    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806893, -42.717024, -0.684430) |e|*Ang

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

Kinetic:       +815.793217
Potential:     -770.978941
External:        +0.000000
XC:            -522.514891
Entropy (-ST):   -0.560747
Local:          +19.879200
--------------------------
Free energy:   -458.382162
Extrapolated:  -458.101789

Fermi level: -7.08749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20578    0.17010
  0   322     -7.19299    0.16483
  0   323     -7.08122    0.10763
  0   324     -6.93908    0.04107

  1   321     -7.20880    0.34259
  1   322     -7.20721    0.34134
  1   323     -7.08096    0.21497
  1   324     -6.60399    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33887
  1 Sn   -0.00000    0.00137   -2.22168
  2 Sn   -0.00000    0.01374    1.65129
  3 O    -2.39030   -0.00029   -0.77577
  4 O     2.39030   -0.00029   -0.77577
  5 O     0.00000   -0.01510   -0.16981
  6 O     0.00000   -0.01468    0.13224
  7 Sn    0.00000   -0.00261    0.96107
  8 Sn   -0.00000    0.13643    0.51645
  9 O    -0.91653    0.01615   -0.03966
 10 O     0.91653    0.01615   -0.03966
 11 O    -0.00000    0.01903   -0.57190
 12 O    -0.00000    0.00477    0.00501
 13 Sn    0.00000   -0.00351    0.01793
 14 Sn   -0.00000    0.00112    0.02064
 15 O     0.00064    0.00640   -0.00711
 16 O    -0.00064    0.00640   -0.00711
 17 O    -0.00000    0.00686   -0.01448
 18 O    -0.00000    0.00169   -0.01264
 19 Sn   -0.00000    0.02095    0.05246
 20 Sn    0.00000   -0.00131   -0.01360
 21 O    -0.00946    0.01596    0.00556
 22 O     0.00946    0.01596    0.00556
 23 O    -0.00000    0.01918   -0.02057
 24 O    -0.00000    0.00003    1.29576
 25 Sn    0.00000   -0.00599   -2.17506
 26 Sn    0.00000   -0.00052    1.62643
 27 O    -2.41250   -0.02533   -0.79573
 28 O     2.41250   -0.02533   -0.79573
 29 O    -0.00000    0.00139   -0.23342
 30 O    -0.00000    0.00164    0.15891
 31 Sn   -0.00000    0.02277    0.99268
 32 Sn    0.00000   -0.02208    0.67736
 33 O    -0.95427    0.03109   -0.09483
 34 O     0.95427    0.03109   -0.09483
 35 O    -0.00000    0.00859   -0.57145
 36 O     0.00000   -0.00368   -0.01535
 37 Sn   -0.00000    0.00175    0.00359
 38 Sn   -0.00000    0.02174    0.00054
 39 O     0.00728   -0.00413    0.00021
 40 O    -0.00728   -0.00413    0.00021
 41 O     0.00000   -0.01260    0.02010
 42 O     0.00000   -0.01058   -0.00372
 43 Sn    0.00000   -0.00099    0.00945
 44 Sn   -0.00000    0.02527    0.02751
 45 O    -0.03137   -0.01660    0.02526
 46 O     0.03137   -0.01660    0.02526
 47 O     0.00000   -0.00559   -0.00892
 48 O     0.00000   -0.00171    1.33976
 49 Sn   -0.00000    0.00464   -2.17667
 50 Sn    0.00000   -0.01337    1.64980
 51 O    -2.41230    0.02552   -0.79540
 52 O     2.41230    0.02552   -0.79540
 53 O    -0.00000    0.01437   -0.16618
 54 O    -0.00000    0.01237    0.13171
 55 Sn    0.00000   -0.02184    0.99604
 56 Sn    0.00000   -0.10456    0.47158
 57 O    -0.96164   -0.03358   -0.08226
 58 O     0.96164   -0.03358   -0.08226
 59 O    -0.00000    0.01066   -0.58526
 60 O     0.00000   -0.00115   -0.01163
 61 Sn   -0.00000    0.01969    0.00957
 62 Sn    0.00000   -0.01339    0.00920
 63 O    -0.00498   -0.00432    0.00126
 64 O     0.00498   -0.00432    0.00126
 65 O    -0.00000    0.00199    0.01230
 66 O    -0.00000    0.00442   -0.00920
 67 Sn    0.00000   -0.00098    0.02299
 68 Sn   -0.00000    0.02399    0.03675
 69 O     0.01666    0.00017   -0.02527
 70 O    -0.01666    0.00017   -0.02527
 71 O     0.00000   -0.01349   -0.02020
 72 N    -0.00000    0.04850   -0.17653
 73 N     0.00000   -0.05148    0.13503
 74 O    -0.00000    0.02588   -0.01810
 75 O     0.00000   -0.02234   -0.06261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.643792   25.153177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.246510   26.119981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.831951   27.148361    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.893976   24.460348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:52  -3.19   +inf  -458.116427    3      1      
iter:   2  09:15:03  -3.81  -3.35  -458.099246    4      1      
iter:   3  09:17:14  -4.27  -3.04  -458.103251    4      1      
iter:   4  09:19:24  -4.66  -3.83  -458.100710    3      1      
iter:   5  09:21:36  -4.62  -3.88  -458.101113    3      1      
iter:   6  09:23:47  -5.33  -4.07  -458.101618    3      1      
iter:   7  09:25:58  -5.65  -4.38  -458.101448    2      1      
iter:   8  09:28:09  -5.78  -4.44  -458.101632    3      1      
iter:   9  09:30:18  -6.04  -4.61  -458.101431    2      1      
iter:  10  09:32:29  -6.38  -4.64  -458.101689    3      1      
iter:  11  09:34:40  -6.59  -4.79  -458.101651    2      1      
iter:  12  09:36:51  -6.95  -4.88  -458.101468    2      1      
iter:  13  09:39:02  -7.59  -5.00  -458.101636    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806732, -42.716906, -0.683619) |e|*Ang

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

Kinetic:       +815.954055
Potential:     -771.108322
External:        +0.000000
XC:            -522.545151
Entropy (-ST):   -0.560713
Local:          +19.878139
--------------------------
Free energy:   -458.381993
Extrapolated:  -458.101636

Fermi level: -7.08635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20465    0.17011
  0   322     -7.19154    0.16470
  0   323     -7.08006    0.10762
  0   324     -6.93825    0.04117

  1   321     -7.20769    0.34262
  1   322     -7.20577    0.34111
  1   323     -7.07981    0.21495
  1   324     -6.60318    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33947
  1 Sn   -0.00000    0.00137   -2.22108
  2 Sn   -0.00000    0.01374    1.65227
  3 O    -2.39020   -0.00029   -0.77539
  4 O     2.39020   -0.00029   -0.77539
  5 O     0.00000   -0.01510   -0.16995
  6 O     0.00000   -0.01468    0.13205
  7 Sn    0.00000   -0.00262    0.96142
  8 Sn   -0.00000    0.13642    0.51667
  9 O    -0.91655    0.01617   -0.03963
 10 O     0.91655    0.01617   -0.03963
 11 O    -0.00000    0.01904   -0.57199
 12 O    -0.00000    0.00478    0.00498
 13 Sn    0.00000   -0.00382    0.01838
 14 Sn   -0.00000    0.00108    0.02026
 15 O     0.00051    0.00658   -0.00717
 16 O    -0.00051    0.00658   -0.00717
 17 O    -0.00000    0.00717   -0.01479
 18 O    -0.00000    0.00198   -0.01294
 19 Sn   -0.00000    0.02046    0.05110
 20 Sn    0.00000   -0.00377   -0.00972
 21 O    -0.00808    0.01512    0.00326
 22 O     0.00808    0.01512    0.00326
 23 O    -0.00000    0.01945   -0.02066
 24 O    -0.00000    0.00003    1.29636
 25 Sn    0.00000   -0.00600   -2.17446
 26 Sn    0.00000   -0.00052    1.62740
 27 O    -2.41240   -0.02533   -0.79536
 28 O     2.41240   -0.02533   -0.79536
 29 O    -0.00000    0.00138   -0.23355
 30 O    -0.00000    0.00164    0.15872
 31 Sn   -0.00000    0.02277    0.99303
 32 Sn    0.00000   -0.02206    0.67756
 33 O    -0.95431    0.03108   -0.09478
 34 O     0.95431    0.03108   -0.09478
 35 O    -0.00000    0.00857   -0.57154
 36 O     0.00000   -0.00370   -0.01539
 37 Sn   -0.00000    0.00163    0.00374
 38 Sn   -0.00000    0.02188    0.00063
 39 O     0.00717   -0.00418    0.00025
 40 O    -0.00717   -0.00418    0.00025
 41 O     0.00000   -0.01296    0.02024
 42 O     0.00000   -0.01085   -0.00352
 43 Sn    0.00000   -0.00124    0.00799
 44 Sn   -0.00000    0.03416   -0.00780
 45 O    -0.02568   -0.02231    0.01990
 46 O     0.02568   -0.02231    0.01990
 47 O     0.00000   -0.00449   -0.00872
 48 O     0.00000   -0.00170    1.34036
 49 Sn   -0.00000    0.00465   -2.17607
 50 Sn    0.00000   -0.01337    1.65078
 51 O    -2.41220    0.02552   -0.79503
 52 O     2.41220    0.02552   -0.79503
 53 O    -0.00000    0.01437   -0.16632
 54 O    -0.00000    0.01237    0.13151
 55 Sn    0.00000   -0.02183    0.99641
 56 Sn    0.00000   -0.10457    0.47184
 57 O    -0.96166   -0.03359   -0.08223
 58 O     0.96166   -0.03359   -0.08223
 59 O    -0.00000    0.01067   -0.58536
 60 O     0.00000   -0.00113   -0.01181
 61 Sn   -0.00000    0.02004    0.01019
 62 Sn    0.00000   -0.01347    0.00982
 63 O    -0.00508   -0.00443    0.00121
 64 O     0.00508   -0.00443    0.00121
 65 O    -0.00000    0.00204    0.01162
 66 O    -0.00000    0.00456   -0.00936
 67 Sn    0.00000   -0.00098    0.02191
 68 Sn   -0.00000    0.02386    0.03675
 69 O     0.01461   -0.00069   -0.02199
 70 O    -0.01461   -0.00069   -0.02199
 71 O     0.00000   -0.01443   -0.01966
 72 N    -0.00000    0.10886   -0.18576
 73 N     0.00000   -0.10703    0.09288
 74 O    -0.00000    0.03181    0.02805
 75 O     0.00000   -0.07615   -0.01938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.640737   25.153719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.243700   26.121077    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.830538   27.148528    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.896249   24.459218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:14  -4.27   +inf  -458.096969    3      1      
iter:   2  09:47:26  -4.62  -3.57  -458.125174    4      1      
iter:   3  09:49:37  -4.99  -3.26  -458.103274    4      1      
iter:   4  09:51:48  -5.44  -3.92  -458.101770    3      1      
iter:   5  09:54:00  -5.70  -4.38  -458.101209    3      1      
iter:   6  09:56:11  -6.02  -4.56  -458.101387    3      1      
iter:   7  09:58:23  -6.51  -4.83  -458.101341    2      1      
iter:   8  10:00:35  -6.84  -4.91  -458.101410    2      1      
iter:   9  10:02:47  -6.64  -5.03  -458.101331    2      1      
iter:  10  10:04:59  -7.34  -5.14  -458.101331    2      1      
iter:  11  10:07:08  -7.73  -5.21  -458.101412    2      1      

Converged after 11 iterations.

Dipole moment: (-61.806717, -42.718321, -0.682584) |e|*Ang

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

Kinetic:       +815.907142
Potential:     -771.068905
External:        +0.000000
XC:            -522.535052
Entropy (-ST):   -0.560794
Local:          +19.875800
--------------------------
Free energy:   -458.381809
Extrapolated:  -458.101412

Fermi level: -7.08571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20412    0.17015
  0   322     -7.19088    0.16469
  0   323     -7.07943    0.10762
  0   324     -6.93762    0.04117

  1   321     -7.20717    0.34272
  1   322     -7.20507    0.34106
  1   323     -7.07917    0.21496
  1   324     -6.60255    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33937
  1 Sn   -0.00000    0.00137   -2.22154
  2 Sn   -0.00000    0.01374    1.65171
  3 O    -2.39001   -0.00029   -0.77538
  4 O     2.39001   -0.00029   -0.77538
  5 O     0.00000   -0.01510   -0.16981
  6 O     0.00000   -0.01468    0.13221
  7 Sn    0.00000   -0.00261    0.96124
  8 Sn   -0.00000    0.13641    0.51669
  9 O    -0.91652    0.01617   -0.03969
 10 O     0.91652    0.01617   -0.03969
 11 O    -0.00000    0.01904   -0.57206
 12 O    -0.00000    0.00479    0.00476
 13 Sn    0.00000   -0.00387    0.01837
 14 Sn   -0.00000    0.00105    0.02033
 15 O     0.00054    0.00655   -0.00741
 16 O    -0.00054    0.00655   -0.00741
 17 O    -0.00000    0.00705   -0.01545
 18 O    -0.00000    0.00182   -0.01397
 19 Sn   -0.00000    0.02087    0.05434
 20 Sn    0.00000   -0.00382   -0.00702
 21 O    -0.00848    0.01547    0.00398
 22 O     0.00848    0.01547    0.00398
 23 O    -0.00000    0.01943   -0.01837
 24 O    -0.00000    0.00003    1.29626
 25 Sn    0.00000   -0.00599   -2.17491
 26 Sn    0.00000   -0.00052    1.62683
 27 O    -2.41221   -0.02533   -0.79535
 28 O     2.41221   -0.02533   -0.79535
 29 O    -0.00000    0.00138   -0.23342
 30 O    -0.00000    0.00164    0.15887
 31 Sn   -0.00000    0.02277    0.99285
 32 Sn    0.00000   -0.02205    0.67759
 33 O    -0.95428    0.03108   -0.09485
 34 O     0.95428    0.03108   -0.09485
 35 O    -0.00000    0.00856   -0.57160
 36 O     0.00000   -0.00371   -0.01555
 37 Sn   -0.00000    0.00175    0.00375
 38 Sn   -0.00000    0.02192    0.00050
 39 O     0.00719   -0.00418   -0.00005
 40 O    -0.00719   -0.00418   -0.00005
 41 O     0.00000   -0.01293    0.01965
 42 O     0.00000   -0.01074   -0.00464
 43 Sn    0.00000   -0.00131    0.01174
 44 Sn   -0.00000    0.02659   -0.01595
 45 O    -0.02721   -0.02275    0.02178
 46 O     0.02721   -0.02275    0.02178
 47 O     0.00000   -0.00582   -0.00753
 48 O     0.00000   -0.00171    1.34026
 49 Sn   -0.00000    0.00464   -2.17652
 50 Sn    0.00000   -0.01337    1.65021
 51 O    -2.41201    0.02552   -0.79502
 52 O     2.41201    0.02552   -0.79502
 53 O    -0.00000    0.01437   -0.16619
 54 O    -0.00000    0.01237    0.13166
 55 Sn    0.00000   -0.02183    0.99627
 56 Sn    0.00000   -0.10458    0.47187
 57 O    -0.96164   -0.03359   -0.08229
 58 O     0.96164   -0.03359   -0.08229
 59 O    -0.00000    0.01067   -0.58541
 60 O     0.00000   -0.00113   -0.01199
 61 Sn   -0.00000    0.02001    0.01001
 62 Sn    0.00000   -0.01349    0.00957
 63 O    -0.00504   -0.00440    0.00096
 64 O     0.00504   -0.00440    0.00096
 65 O    -0.00000    0.00203    0.01093
 66 O    -0.00000    0.00445   -0.01026
 67 Sn    0.00000   -0.00059    0.02179
 68 Sn   -0.00000    0.02531    0.03923
 69 O     0.01767    0.00219   -0.02568
 70 O    -0.01767    0.00219   -0.02568
 71 O     0.00000   -0.01348   -0.01859
 72 N    -0.00000    0.09557   -0.12020
 73 N     0.00000   -0.10432    0.03306
 74 O    -0.00000    0.03840    0.02513
 75 O     0.00000   -0.07971   -0.00711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.637944   25.156527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.243754   26.123326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.831326   27.150666    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.896913   24.458441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:42  -4.20   +inf  -458.095403    3      1      
iter:   2  10:17:53  -4.38  -3.37  -458.144410    4      1      
iter:   3  10:20:04  -4.68  -3.08  -458.105812    4      1      
iter:   4  10:22:16  -5.10  -3.63  -458.102400    3      1      
iter:   5  10:24:27  -5.28  -4.02  -458.100587    3      1      
iter:   6  10:26:38  -5.85  -4.33  -458.100869    3      1      
iter:   7  10:28:48  -6.26  -4.57  -458.100809    3      1      
iter:   8  10:30:59  -6.41  -4.72  -458.100876    3      1      
iter:   9  10:33:10  -6.51  -4.86  -458.100834    3      1      
iter:  10  10:35:21  -6.91  -4.89  -458.100816    3      1      
iter:  11  10:37:31  -7.08  -5.02  -458.100754    2      1      
iter:  12  10:39:43  -7.82  -5.05  -458.100845    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806704, -42.718752, -0.681569) |e|*Ang

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

Kinetic:       +815.764186
Potential:     -770.958616
External:        +0.000000
XC:            -522.499960
Entropy (-ST):   -0.560831
Local:          +19.873961
--------------------------
Free energy:   -458.381261
Extrapolated:  -458.100845

Fermi level: -7.08501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20347    0.17017
  0   322     -7.19017    0.16468
  0   323     -7.07874    0.10762
  0   324     -6.93691    0.04117

  1   321     -7.20652    0.34275
  1   322     -7.20434    0.34104
  1   323     -7.07848    0.21496
  1   324     -6.60185    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33927
  1 Sn   -0.00000    0.00137   -2.22176
  2 Sn   -0.00000    0.01374    1.65159
  3 O    -2.38985   -0.00029   -0.77527
  4 O     2.38985   -0.00029   -0.77527
  5 O     0.00000   -0.01510   -0.16969
  6 O     0.00000   -0.01468    0.13232
  7 Sn    0.00000   -0.00261    0.96122
  8 Sn   -0.00000    0.13642    0.51674
  9 O    -0.91651    0.01617   -0.03964
 10 O     0.91651    0.01617   -0.03964
 11 O    -0.00000    0.01904   -0.57196
 12 O    -0.00000    0.00480    0.00479
 13 Sn    0.00000   -0.00390    0.01833
 14 Sn   -0.00000    0.00104    0.02017
 15 O     0.00054    0.00653   -0.00736
 16 O    -0.00054    0.00653   -0.00736
 17 O    -0.00000    0.00705   -0.01532
 18 O    -0.00000    0.00180   -0.01413
 19 Sn   -0.00000    0.02120    0.05622
 20 Sn    0.00000   -0.00394   -0.00673
 21 O    -0.00878    0.01606    0.00488
 22 O     0.00878    0.01606    0.00488
 23 O    -0.00000    0.01933   -0.01718
 24 O    -0.00000    0.00003    1.29616
 25 Sn    0.00000   -0.00599   -2.17514
 26 Sn    0.00000   -0.00052    1.62672
 27 O    -2.41205   -0.02533   -0.79523
 28 O     2.41205   -0.02533   -0.79523
 29 O    -0.00000    0.00138   -0.23330
 30 O    -0.00000    0.00164    0.15898
 31 Sn   -0.00000    0.02277    0.99283
 32 Sn    0.00000   -0.02205    0.67763
 33 O    -0.95427    0.03108   -0.09480
 34 O     0.95427    0.03108   -0.09480
 35 O    -0.00000    0.00857   -0.57149
 36 O     0.00000   -0.00371   -0.01551
 37 Sn   -0.00000    0.00172    0.00374
 38 Sn   -0.00000    0.02190    0.00030
 39 O     0.00720   -0.00415    0.00001
 40 O    -0.00720   -0.00415    0.00001
 41 O     0.00000   -0.01302    0.01966
 42 O     0.00000   -0.01080   -0.00477
 43 Sn    0.00000   -0.00146    0.01318
 44 Sn   -0.00000    0.02641   -0.02509
 45 O    -0.02747   -0.02387    0.02253
 46 O     0.02747   -0.02387    0.02253
 47 O     0.00000   -0.00591   -0.00679
 48 O     0.00000   -0.00172    1.34015
 49 Sn   -0.00000    0.00464   -2.17676
 50 Sn    0.00000   -0.01337    1.65009
 51 O    -2.41185    0.02552   -0.79491
 52 O     2.41185    0.02552   -0.79491
 53 O    -0.00000    0.01437   -0.16607
 54 O    -0.00000    0.01237    0.13177
 55 Sn    0.00000   -0.02184    0.99625
 56 Sn    0.00000   -0.10458    0.47193
 57 O    -0.96163   -0.03359   -0.08223
 58 O     0.96163   -0.03359   -0.08223
 59 O    -0.00000    0.01066   -0.58530
 60 O     0.00000   -0.00114   -0.01195
 61 Sn   -0.00000    0.02009    0.00996
 62 Sn    0.00000   -0.01347    0.00932
 63 O    -0.00504   -0.00441    0.00102
 64 O     0.00504   -0.00441    0.00102
 65 O    -0.00000    0.00209    0.01078
 66 O    -0.00000    0.00449   -0.01049
 67 Sn    0.00000   -0.00081    0.02272
 68 Sn   -0.00000    0.02465    0.04169
 69 O     0.01795    0.00259   -0.02577
 70 O    -0.01795    0.00259   -0.02577
 71 O     0.00000   -0.01323   -0.01765
 72 N    -0.00000    0.14384   -0.01131
 73 N     0.00000   -0.16767   -0.05793
 74 O    -0.00000    0.03387    0.00489
 75 O     0.00000   -0.08181    0.00854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.634631   25.159450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.243678   26.125238    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.832381   27.152115    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.897117   24.457712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:13  -4.23   +inf  -458.095024    3      1      
iter:   2  10:50:24  -4.48  -3.44  -458.134997    4      1      
iter:   3  10:52:36  -4.78  -3.15  -458.103947    4      1      
iter:   4  10:54:47  -5.21  -3.72  -458.101400    3      1      
iter:   5  10:56:59  -5.47  -4.12  -458.100271    3      1      
iter:   6  10:59:10  -5.96  -4.49  -458.100326    3      1      
iter:   7  11:01:20  -6.25  -4.67  -458.100216    3      1      
iter:   8  11:03:32  -6.37  -4.80  -458.100258    3      1      
iter:   9  11:05:43  -6.61  -4.95  -458.100209    3      1      
iter:  10  11:07:53  -7.24  -4.97  -458.100226    2      1      
iter:  11  11:10:03  -7.26  -5.10  -458.100242    2      1      
iter:  12  11:12:14  -7.76  -5.14  -458.100173    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806690, -42.718420, -0.681586) |e|*Ang

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

Kinetic:       +815.667568
Potential:     -770.887460
External:        +0.000000
XC:            -522.473980
Entropy (-ST):   -0.561049
Local:          +19.874223
--------------------------
Free energy:   -458.380697
Extrapolated:  -458.100173

Fermi level: -7.08544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20407    0.17024
  0   322     -7.19062    0.16469
  0   323     -7.07927    0.10768
  0   324     -6.93698    0.04105

  1   321     -7.20713    0.34290
  1   322     -7.20478    0.34105
  1   323     -7.07901    0.21508
  1   324     -6.60191    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33868
  1 Sn   -0.00000    0.00137   -2.22191
  2 Sn   -0.00000    0.01374    1.65123
  3 O    -2.38997   -0.00029   -0.77549
  4 O     2.38997   -0.00029   -0.77549
  5 O     0.00000   -0.01510   -0.16960
  6 O     0.00000   -0.01467    0.13241
  7 Sn    0.00000   -0.00261    0.96101
  8 Sn   -0.00000    0.13642    0.51664
  9 O    -0.91649    0.01617   -0.03968
 10 O     0.91649    0.01617   -0.03968
 11 O    -0.00000    0.01904   -0.57188
 12 O    -0.00000    0.00481    0.00488
 13 Sn    0.00000   -0.00393    0.01815
 14 Sn   -0.00000    0.00102    0.01997
 15 O     0.00054    0.00654   -0.00739
 16 O    -0.00054    0.00654   -0.00739
 17 O    -0.00000    0.00705   -0.01510
 18 O    -0.00000    0.00180   -0.01416
 19 Sn   -0.00000    0.02120    0.05613
 20 Sn    0.00000   -0.00421   -0.00811
 21 O    -0.00878    0.01625    0.00476
 22 O     0.00878    0.01625    0.00476
 23 O    -0.00000    0.01937   -0.01779
 24 O    -0.00000    0.00003    1.29557
 25 Sn    0.00000   -0.00599   -2.17529
 26 Sn    0.00000   -0.00052    1.62635
 27 O    -2.41217   -0.02533   -0.79546
 28 O     2.41217   -0.02533   -0.79546
 29 O    -0.00000    0.00138   -0.23321
 30 O    -0.00000    0.00164    0.15907
 31 Sn   -0.00000    0.02277    0.99262
 32 Sn    0.00000   -0.02205    0.67752
 33 O    -0.95425    0.03108   -0.09484
 34 O     0.95425    0.03108   -0.09484
 35 O    -0.00000    0.00857   -0.57142
 36 O     0.00000   -0.00371   -0.01540
 37 Sn   -0.00000    0.00169    0.00350
 38 Sn   -0.00000    0.02192    0.00009
 39 O     0.00721   -0.00416   -0.00003
 40 O    -0.00721   -0.00416   -0.00003
 41 O     0.00000   -0.01310    0.01978
 42 O     0.00000   -0.01092   -0.00483
 43 Sn    0.00000   -0.00152    0.01309
 44 Sn   -0.00000    0.02674   -0.03459
 45 O    -0.02736   -0.02508    0.02245
 46 O     0.02736   -0.02508    0.02245
 47 O     0.00000   -0.00590   -0.00729
 48 O     0.00000   -0.00173    1.33957
 49 Sn   -0.00000    0.00464   -2.17690
 50 Sn    0.00000   -0.01337    1.64973
 51 O    -2.41197    0.02552   -0.79513
 52 O     2.41197    0.02552   -0.79513
 53 O    -0.00000    0.01437   -0.16597
 54 O    -0.00000    0.01237    0.13186
 55 Sn    0.00000   -0.02184    0.99604
 56 Sn    0.00000   -0.10458    0.47183
 57 O    -0.96160   -0.03360   -0.08227
 58 O     0.96160   -0.03360   -0.08227
 59 O    -0.00000    0.01067   -0.58523
 60 O     0.00000   -0.00115   -0.01190
 61 Sn   -0.00000    0.02014    0.00981
 62 Sn    0.00000   -0.01347    0.00913
 63 O    -0.00504   -0.00442    0.00098
 64 O     0.00504   -0.00442    0.00098
 65 O    -0.00000    0.00214    0.01072
 66 O    -0.00000    0.00461   -0.01050
 67 Sn    0.00000   -0.00078    0.02271
 68 Sn   -0.00000    0.02426    0.04195
 69 O     0.01847    0.00341   -0.02647
 70 O    -0.01847    0.00341   -0.02647
 71 O     0.00000   -0.01323   -0.01798
 72 N    -0.00000    0.17917    0.08511
 73 N     0.00000   -0.21403   -0.12157
 74 O    -0.00000    0.02552   -0.01296
 75 O     0.00000   -0.08188    0.01897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.635705   25.162755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.243575   26.129280    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.836102   27.154203    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.894852   24.457350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:21:37  -3.86   +inf  -458.101984    3      1      
iter:   2  11:23:49  -4.65  -3.99  -458.098230    3      1      
iter:   3  11:26:01  -5.12  -3.88  -458.101347    3      1      
iter:   4  11:28:12  -4.97  -4.18  -458.100991    3      1      
iter:   5  11:30:23  -5.45  -4.34  -458.100364    3      1      
iter:   6  11:32:35  -6.15  -4.64  -458.100526    2      1      
iter:   7  11:34:46  -6.38  -4.71  -458.100426    3      1      
iter:   8  11:36:56  -6.48  -4.85  -458.100381    3      1      
iter:   9  11:39:06  -6.73  -4.95  -458.100357    3      1      
iter:  10  11:41:17  -7.21  -5.05  -458.100316    2      1      
iter:  11  11:43:28  -7.79  -5.09  -458.100524    2      1      

Converged after 11 iterations.

Dipole moment: (-61.806728, -42.716842, -0.684004) |e|*Ang

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

Kinetic:       +815.666879
Potential:     -770.892815
External:        +0.000000
XC:            -522.469283
Entropy (-ST):   -0.560747
Local:          +19.875070
--------------------------
Free energy:   -458.380897
Extrapolated:  -458.100524

Fermi level: -7.08683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20512    0.17010
  0   322     -7.19215    0.16475
  0   323     -7.08048    0.10759
  0   324     -6.93897    0.04125

  1   321     -7.20817    0.34263
  1   322     -7.20627    0.34113
  1   323     -7.08023    0.21489
  1   324     -6.60391    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33940
  1 Sn   -0.00000    0.00137   -2.22183
  2 Sn   -0.00000    0.01374    1.65163
  3 O    -2.38985   -0.00029   -0.77491
  4 O     2.38985   -0.00029   -0.77491
  5 O     0.00000   -0.01510   -0.16926
  6 O     0.00000   -0.01468    0.13263
  7 Sn    0.00000   -0.00261    0.96112
  8 Sn   -0.00000    0.13642    0.51661
  9 O    -0.91647    0.01617   -0.03952
 10 O     0.91647    0.01617   -0.03952
 11 O    -0.00000    0.01904   -0.57184
 12 O    -0.00000    0.00480    0.00483
 13 Sn    0.00000   -0.00397    0.01840
 14 Sn   -0.00000    0.00103    0.02011
 15 O     0.00059    0.00657   -0.00738
 16 O    -0.00059    0.00657   -0.00738
 17 O    -0.00000    0.00708   -0.01497
 18 O    -0.00000    0.00183   -0.01421
 19 Sn   -0.00000    0.02156    0.05713
 20 Sn    0.00000   -0.00460   -0.01043
 21 O    -0.00939    0.01697    0.00534
 22 O     0.00939    0.01697    0.00534
 23 O    -0.00000    0.01879   -0.01955
 24 O    -0.00000    0.00003    1.29630
 25 Sn    0.00000   -0.00599   -2.17521
 26 Sn    0.00000   -0.00052    1.62676
 27 O    -2.41204   -0.02533   -0.79488
 28 O     2.41204   -0.02533   -0.79488
 29 O    -0.00000    0.00138   -0.23286
 30 O    -0.00000    0.00164    0.15929
 31 Sn   -0.00000    0.02277    0.99274
 32 Sn    0.00000   -0.02205    0.67750
 33 O    -0.95423    0.03108   -0.09467
 34 O     0.95423    0.03108   -0.09467
 35 O    -0.00000    0.00857   -0.57138
 36 O     0.00000   -0.00371   -0.01545
 37 Sn   -0.00000    0.00172    0.00376
 38 Sn   -0.00000    0.02191    0.00030
 39 O     0.00725   -0.00419   -0.00002
 40 O    -0.00725   -0.00419   -0.00002
 41 O     0.00000   -0.01318    0.01963
 42 O     0.00000   -0.01102   -0.00501
 43 Sn    0.00000   -0.00184    0.01315
 44 Sn   -0.00000    0.02976   -0.03964
 45 O    -0.02647   -0.02649    0.02109
 46 O     0.02647   -0.02649    0.02109
 47 O     0.00000   -0.00534   -0.00786
 48 O     0.00000   -0.00171    1.34029
 49 Sn   -0.00000    0.00464   -2.17682
 50 Sn    0.00000   -0.01338    1.65013
 51 O    -2.41184    0.02552   -0.79455
 52 O     2.41184    0.02552   -0.79455
 53 O    -0.00000    0.01437   -0.16563
 54 O    -0.00000    0.01237    0.13208
 55 Sn    0.00000   -0.02183    0.99614
 56 Sn    0.00000   -0.10458    0.47180
 57 O    -0.96158   -0.03359   -0.08211
 58 O     0.96158   -0.03359   -0.08211
 59 O    -0.00000    0.01067   -0.58519
 60 O     0.00000   -0.00114   -0.01193
 61 Sn   -0.00000    0.02013    0.01012
 62 Sn    0.00000   -0.01346    0.00943
 63 O    -0.00500   -0.00441    0.00094
 64 O     0.00500   -0.00441    0.00094
 65 O    -0.00000    0.00224    0.01054
 66 O    -0.00000    0.00472   -0.01069
 67 Sn    0.00000   -0.00092    0.02359
 68 Sn   -0.00000    0.02350    0.04330
 69 O     0.01710    0.00262   -0.02472
 70 O    -0.01710    0.00262   -0.02472
 71 O     0.00000   -0.01325   -0.01872
 72 N    -0.00000    0.16843    0.10792
 73 N     0.00000   -0.18256   -0.14403
 74 O     0.00000   -0.01060   -0.00358
 75 O     0.00000   -0.08426    0.03218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.638664   25.171604    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.245105   26.139214    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.846470   27.159671    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.887050   24.456456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:54:32  -3.02   +inf  -458.097563    4      1      
iter:   2  11:56:44  -3.70  -3.26  -458.151782    4      1      
iter:   3  11:58:55  -4.20  -2.99  -458.105683    4      1      
iter:   4  12:01:07  -4.44  -3.61  -458.100616    3      1      
iter:   5  12:03:19  -4.40  -3.81  -458.099853    3      1      
iter:   6  12:05:30  -5.25  -4.03  -458.100679    3      1      
iter:   7  12:07:41  -5.50  -4.27  -458.100325    3      1      
iter:   8  12:09:50  -5.48  -4.45  -458.100447    3      1      
iter:   9  12:12:01  -5.93  -4.48  -458.100111    3      1      
iter:  10  12:14:12  -6.20  -4.57  -458.100249    3      1      
iter:  11  12:16:24  -6.59  -4.70  -458.100265    2      1      
iter:  12  12:18:35  -7.03  -4.75  -458.100109    2      1      
iter:  13  12:20:46  -6.80  -4.75  -458.100308    3      1      
iter:  14  12:22:57  -7.59  -5.16  -458.100281    2      1      

Converged after 14 iterations.

Dipole moment: (-61.806734, -42.713156, -0.686846) |e|*Ang

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

Kinetic:       +815.622976
Potential:     -770.864873
External:        +0.000000
XC:            -522.453022
Entropy (-ST):   -0.561067
Local:          +19.875171
--------------------------
Free energy:   -458.380815
Extrapolated:  -458.100281

Fermi level: -7.08963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20808    0.17017
  0   322     -7.19493    0.16474
  0   323     -7.08354    0.10773
  0   324     -6.94125    0.04108

  1   321     -7.21114    0.34276
  1   322     -7.20907    0.34112
  1   323     -7.08328    0.21517
  1   324     -6.60617    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33948
  1 Sn   -0.00000    0.00137   -2.22166
  2 Sn   -0.00000    0.01374    1.65188
  3 O    -2.39016   -0.00028   -0.77510
  4 O     2.39016   -0.00028   -0.77510
  5 O     0.00000   -0.01511   -0.16933
  6 O     0.00000   -0.01468    0.13261
  7 Sn    0.00000   -0.00262    0.96107
  8 Sn   -0.00000    0.13642    0.51634
  9 O    -0.91653    0.01619   -0.03937
 10 O     0.91653    0.01619   -0.03937
 11 O    -0.00000    0.01904   -0.57158
 12 O    -0.00000    0.00481    0.00548
 13 Sn    0.00000   -0.00421    0.01749
 14 Sn   -0.00000    0.00108    0.01941
 15 O     0.00061    0.00672   -0.00716
 16 O    -0.00061    0.00672   -0.00716
 17 O    -0.00000    0.00714   -0.01386
 18 O    -0.00000    0.00176   -0.01476
 19 Sn   -0.00000    0.02094    0.05709
 20 Sn    0.00000   -0.00378   -0.01584
 21 O    -0.01015    0.01812    0.00590
 22 O     0.01015    0.01812    0.00590
 23 O    -0.00000    0.01844   -0.02044
 24 O    -0.00000    0.00003    1.29637
 25 Sn    0.00000   -0.00599   -2.17504
 26 Sn    0.00000   -0.00052    1.62700
 27 O    -2.41235   -0.02533   -0.79507
 28 O     2.41235   -0.02533   -0.79507
 29 O    -0.00000    0.00138   -0.23294
 30 O    -0.00000    0.00164    0.15926
 31 Sn   -0.00000    0.02277    0.99270
 32 Sn    0.00000   -0.02203    0.67721
 33 O    -0.95429    0.03106   -0.09453
 34 O     0.95429    0.03106   -0.09453
 35 O    -0.00000    0.00855   -0.57113
 36 O     0.00000   -0.00374   -0.01498
 37 Sn   -0.00000    0.00186    0.00309
 38 Sn   -0.00000    0.02203    0.00022
 39 O     0.00726   -0.00426    0.00032
 40 O    -0.00726   -0.00426    0.00032
 41 O     0.00000   -0.01369    0.02053
 42 O     0.00000   -0.01142   -0.00455
 43 Sn    0.00000   -0.00093    0.01325
 44 Sn   -0.00000    0.03594   -0.05463
 45 O    -0.02420   -0.03022    0.01694
 46 O     0.02420   -0.03022    0.01694
 47 O     0.00000   -0.00461   -0.00954
 48 O     0.00000   -0.00171    1.34037
 49 Sn   -0.00000    0.00464   -2.17664
 50 Sn    0.00000   -0.01338    1.65038
 51 O    -2.41215    0.02552   -0.79475
 52 O     2.41215    0.02552   -0.79475
 53 O    -0.00000    0.01438   -0.16571
 54 O    -0.00000    0.01237    0.13205
 55 Sn    0.00000   -0.02183    0.99617
 56 Sn    0.00000   -0.10461    0.47153
 57 O    -0.96164   -0.03359   -0.08196
 58 O     0.96164   -0.03359   -0.08196
 59 O    -0.00000    0.01069   -0.58493
 60 O     0.00000   -0.00112   -0.01144
 61 Sn   -0.00000    0.02019    0.00981
 62 Sn    0.00000   -0.01364    0.00943
 63 O    -0.00498   -0.00447    0.00121
 64 O     0.00498   -0.00447    0.00121
 65 O    -0.00000    0.00268    0.01123
 66 O    -0.00000    0.00533   -0.01050
 67 Sn    0.00000   -0.00148    0.02206
 68 Sn   -0.00000    0.02188    0.04122
 69 O     0.01523    0.00112   -0.02324
 70 O    -0.01523    0.00112   -0.02324
 71 O     0.00000   -0.01368   -0.01931
 72 N    -0.00000    0.12768    0.10323
 73 N     0.00000   -0.12504   -0.12262
 74 O     0.00000   -0.05356   -0.01903
 75 O     0.00000   -0.03438    0.05107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.650701   25.179647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.247910   26.153186    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.857981   27.169114    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.880829   24.456827    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:35:17  -2.76   +inf  -458.103006    4      1      
iter:   2  12:37:27  -3.56  -3.42  -458.117576    3      1      
iter:   3  12:39:37  -4.06  -3.29  -458.102090    4      1      
iter:   4  12:41:47  -3.85  -3.75  -458.098655    4      1      
iter:   5  12:43:57  -4.32  -3.95  -458.100593    3      1      
iter:   6  12:46:07  -4.97  -3.98  -458.099514    3      1      
iter:   7  12:48:17  -5.39  -4.22  -458.099538    3      1      
iter:   8  12:50:24  -5.37  -4.33  -458.099015    3      1      
iter:   9  12:52:35  -5.74  -4.40  -458.099385    3      1      
iter:  10  12:54:45  -5.95  -4.44  -458.099067    3      1      
iter:  11  12:56:55  -6.49  -4.58  -458.099145    2      1      
iter:  12  12:59:06  -6.46  -4.68  -458.099181    2      1      
iter:  13  13:01:16  -6.72  -4.84  -458.099406    2      1      
iter:  14  13:03:27  -7.40  -4.90  -458.099204    2      1      
iter:  15  13:05:36  -7.26  -5.01  -458.099267    2      1      
iter:  16  13:07:47  -7.51  -5.23  -458.099250    2      1      

Converged after 16 iterations.

Dipole moment: (-61.806872, -42.708845, -0.688890) |e|*Ang

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

Kinetic:       +815.516562
Potential:     -770.785536
External:        +0.000000
XC:            -522.425513
Entropy (-ST):   -0.561033
Local:          +19.875754
--------------------------
Free energy:   -458.379766
Extrapolated:  -458.099250

Fermi level: -7.09137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20946    0.17002
  0   322     -7.19690    0.16484
  0   323     -7.08541    0.10780
  0   324     -6.94293    0.04106

  1   321     -7.21252    0.34248
  1   322     -7.21104    0.34131
  1   323     -7.08515    0.21532
  1   324     -6.60782    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33946
  1 Sn   -0.00000    0.00137   -2.22175
  2 Sn   -0.00000    0.01374    1.65156
  3 O    -2.39024   -0.00028   -0.77530
  4 O     2.39024   -0.00028   -0.77530
  5 O     0.00000   -0.01511   -0.16949
  6 O     0.00000   -0.01468    0.13253
  7 Sn    0.00000   -0.00262    0.96095
  8 Sn   -0.00000    0.13642    0.51611
  9 O    -0.91656    0.01618   -0.03945
 10 O     0.91656    0.01618   -0.03945
 11 O    -0.00000    0.01904   -0.57167
 12 O    -0.00000    0.00479    0.00551
 13 Sn    0.00000   -0.00425    0.01705
 14 Sn   -0.00000    0.00110    0.01928
 15 O     0.00073    0.00674   -0.00708
 16 O    -0.00073    0.00674   -0.00708
 17 O    -0.00000    0.00701   -0.01277
 18 O    -0.00000    0.00147   -0.01438
 19 Sn   -0.00000    0.02105    0.05745
 20 Sn    0.00000   -0.00082   -0.02752
 21 O    -0.01182    0.02011    0.00796
 22 O     0.01182    0.02011    0.00796
 23 O    -0.00000    0.01785   -0.02230
 24 O    -0.00000    0.00003    1.29635
 25 Sn    0.00000   -0.00599   -2.17512
 26 Sn    0.00000   -0.00052    1.62669
 27 O    -2.41243   -0.02533   -0.79527
 28 O     2.41243   -0.02533   -0.79527
 29 O    -0.00000    0.00138   -0.23310
 30 O    -0.00000    0.00164    0.15918
 31 Sn   -0.00000    0.02279    0.99256
 32 Sn    0.00000   -0.02203    0.67704
 33 O    -0.95431    0.03107   -0.09462
 34 O     0.95431    0.03107   -0.09462
 35 O    -0.00000    0.00855   -0.57124
 36 O     0.00000   -0.00373   -0.01500
 37 Sn   -0.00000    0.00210    0.00278
 38 Sn   -0.00000    0.02201    0.00035
 39 O     0.00735   -0.00433    0.00031
 40 O    -0.00735   -0.00433    0.00031
 41 O     0.00000   -0.01390    0.02064
 42 O     0.00000   -0.01151   -0.00441
 43 Sn    0.00000   -0.00094    0.01466
 44 Sn   -0.00000    0.03609   -0.04717
 45 O    -0.02360   -0.03288    0.01526
 46 O     0.02360   -0.03288    0.01526
 47 O     0.00000   -0.00428   -0.01057
 48 O     0.00000   -0.00171    1.34035
 49 Sn   -0.00000    0.00464   -2.17674
 50 Sn    0.00000   -0.01338    1.65007
 51 O    -2.41223    0.02552   -0.79494
 52 O     2.41223    0.02552   -0.79494
 53 O    -0.00000    0.01438   -0.16586
 54 O    -0.00000    0.01238    0.13197
 55 Sn    0.00000   -0.02184    0.99598
 56 Sn    0.00000   -0.10460    0.47132
 57 O    -0.96166   -0.03359   -0.08206
 58 O     0.96166   -0.03359   -0.08206
 59 O    -0.00000    0.01070   -0.58504
 60 O     0.00000   -0.00111   -0.01139
 61 Sn   -0.00000    0.01998    0.00949
 62 Sn    0.00000   -0.01363    0.00966
 63 O    -0.00488   -0.00442    0.00119
 64 O     0.00488   -0.00442    0.00119
 65 O    -0.00000    0.00310    0.01199
 66 O    -0.00000    0.00576   -0.00999
 67 Sn    0.00000   -0.00150    0.02168
 68 Sn   -0.00000    0.02038    0.03868
 69 O     0.01282   -0.00082   -0.02080
 70 O    -0.01282   -0.00082   -0.02080
 71 O     0.00000   -0.01366   -0.02069
 72 N    -0.00000    0.10056    0.19348
 73 N     0.00000   -0.05696   -0.17363
 74 O     0.00000   -0.12439   -0.01996
 75 O    -0.00000    0.01064    0.03574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.655178   25.179323    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.247990   26.154561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.857196   27.170025    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.880494   24.457348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:38  -4.21   +inf  -458.106797    3      1      
iter:   2  13:17:49  -4.66  -3.56  -458.093315    4      1      
iter:   3  13:19:59  -5.00  -3.29  -458.099207    4      1      
iter:   4  13:22:10  -5.48  -4.10  -458.099323    3      1      
iter:   5  13:24:20  -5.65  -4.26  -458.099076    2      1      
iter:   6  13:26:31  -5.76  -4.31  -458.099484    3      1      
iter:   7  13:28:41  -5.92  -4.65  -458.099525    3      1      
iter:   8  13:30:51  -6.18  -4.80  -458.099499    3      1      
iter:   9  13:33:01  -6.74  -4.88  -458.099550    3      1      
iter:  10  13:35:11  -7.32  -4.94  -458.099481    2      1      
iter:  11  13:37:21  -7.39  -5.01  -458.099519    3      1      
iter:  12  13:39:31  -7.69  -5.11  -458.099568    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806902, -42.707562, -0.689247) |e|*Ang

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

Kinetic:       +815.719989
Potential:     -770.949948
External:        +0.000000
XC:            -522.468806
Entropy (-ST):   -0.560924
Local:          +19.879659
--------------------------
Free energy:   -458.380030
Extrapolated:  -458.099568

Fermi level: -7.09128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20923    0.16997
  0   322     -7.19682    0.16485
  0   323     -7.08529    0.10779
  0   324     -6.94310    0.04115

  1   321     -7.21229    0.34237
  1   322     -7.21094    0.34130
  1   323     -7.08503    0.21529
  1   324     -6.60799    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33946
  1 Sn   -0.00000    0.00137   -2.22180
  2 Sn   -0.00000    0.01374    1.65148
  3 O    -2.39039   -0.00029   -0.77535
  4 O     2.39039   -0.00029   -0.77535
  5 O     0.00000   -0.01511   -0.16928
  6 O     0.00000   -0.01468    0.13268
  7 Sn    0.00000   -0.00263    0.96088
  8 Sn   -0.00000    0.13642    0.51600
  9 O    -0.91652    0.01617   -0.03938
 10 O     0.91652    0.01617   -0.03938
 11 O    -0.00000    0.01903   -0.57160
 12 O    -0.00000    0.00478    0.00543
 13 Sn    0.00000   -0.00415    0.01747
 14 Sn   -0.00000    0.00110    0.01956
 15 O     0.00076    0.00674   -0.00705
 16 O    -0.00076    0.00674   -0.00705
 17 O    -0.00000    0.00697   -0.01278
 18 O    -0.00000    0.00143   -0.01378
 19 Sn   -0.00000    0.02081    0.05612
 20 Sn   -0.00000    0.00068   -0.03017
 21 O    -0.01190    0.01989    0.00853
 22 O     0.01190    0.01989    0.00853
 23 O    -0.00000    0.01732   -0.02434
 24 O    -0.00000    0.00003    1.29635
 25 Sn    0.00000   -0.00599   -2.17517
 26 Sn    0.00000   -0.00052    1.62662
 27 O    -2.41259   -0.02533   -0.79532
 28 O     2.41259   -0.02533   -0.79532
 29 O    -0.00000    0.00138   -0.23289
 30 O    -0.00000    0.00164    0.15934
 31 Sn   -0.00000    0.02279    0.99249
 32 Sn    0.00000   -0.02205    0.67694
 33 O    -0.95427    0.03107   -0.09455
 34 O     0.95427    0.03107   -0.09455
 35 O    -0.00000    0.00856   -0.57117
 36 O     0.00000   -0.00372   -0.01503
 37 Sn   -0.00000    0.00205    0.00319
 38 Sn   -0.00000    0.02199    0.00061
 39 O     0.00737   -0.00434    0.00030
 40 O    -0.00737   -0.00434    0.00030
 41 O     0.00000   -0.01375    0.02047
 42 O     0.00000   -0.01145   -0.00433
 43 Sn    0.00000   -0.00099    0.01331
 44 Sn   -0.00000    0.03418   -0.03993
 45 O    -0.02336   -0.03198    0.01518
 46 O     0.02336   -0.03198    0.01518
 47 O     0.00000   -0.00381   -0.01110
 48 O     0.00000   -0.00170    1.34035
 49 Sn   -0.00000    0.00464   -2.17679
 50 Sn    0.00000   -0.01338    1.64999
 51 O    -2.41239    0.02552   -0.79499
 52 O     2.41239    0.02552   -0.79499
 53 O    -0.00000    0.01438   -0.16566
 54 O    -0.00000    0.01238    0.13213
 55 Sn    0.00000   -0.02184    0.99588
 56 Sn    0.00000   -0.10459    0.47120
 57 O    -0.96162   -0.03358   -0.08199
 58 O     0.96162   -0.03358   -0.08199
 59 O    -0.00000    0.01070   -0.58497
 60 O     0.00000   -0.00111   -0.01140
 61 Sn   -0.00000    0.01994    0.00986
 62 Sn    0.00000   -0.01360    0.00992
 63 O    -0.00485   -0.00440    0.00120
 64 O     0.00485   -0.00440    0.00120
 65 O    -0.00000    0.00305    0.01209
 66 O    -0.00000    0.00575   -0.00962
 67 Sn    0.00000   -0.00117    0.02232
 68 Sn   -0.00000    0.02044    0.03702
 69 O     0.01165   -0.00152   -0.01907
 70 O    -0.01165   -0.00152   -0.01907
 71 O     0.00000   -0.01368   -0.02127
 72 N    -0.00000    0.09563    0.12603
 73 N     0.00000   -0.04930   -0.19272
 74 O     0.00000   -0.09131    0.05316
 75 O    -0.00000    0.01126    0.02657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.662028   25.174254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.247816   26.152206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.854493   27.168736    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.874917   24.457963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:48  -3.64   +inf  -458.107683    3      1      
iter:   2  13:45:58  -4.25  -3.55  -458.094051    4      1      
iter:   3  13:48:10  -4.74  -3.27  -458.099991    4      1      
iter:   4  13:50:24  -5.13  -4.01  -458.099930    3      1      
iter:   5  13:52:34  -5.22  -4.12  -458.099897    3      1      
iter:   6  13:54:44  -5.60  -4.25  -458.100347    3      1      
iter:   7  13:56:54  -5.90  -4.47  -458.100228    3      1      
iter:   8  13:59:05  -5.85  -4.56  -458.100326    3      1      
iter:   9  14:01:16  -6.19  -4.70  -458.100325    3      1      
iter:  10  14:03:26  -6.61  -4.77  -458.100454    3      1      
iter:  11  14:05:37  -7.22  -4.84  -458.100304    2      1      
iter:  12  14:07:47  -7.32  -4.90  -458.100439    3      1      
iter:  13  14:09:57  -7.44  -4.95  -458.100282    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806924, -42.707129, -0.688586) |e|*Ang

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

Kinetic:       +815.902954
Potential:     -771.084578
External:        +0.000000
XC:            -522.516242
Entropy (-ST):   -0.561083
Local:          +19.878125
--------------------------
Free energy:   -458.380823
Extrapolated:  -458.100282

Fermi level: -7.09134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20926    0.16996
  0   322     -7.19695    0.16488
  0   323     -7.08559    0.10792
  0   324     -6.94266    0.04098

  1   321     -7.21232    0.34234
  1   322     -7.21110    0.34138
  1   323     -7.08533    0.21554
  1   324     -6.60752    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33870
  1 Sn   -0.00000    0.00137   -2.22221
  2 Sn   -0.00000    0.01374    1.65044
  3 O    -2.39068   -0.00028   -0.77606
  4 O     2.39068   -0.00028   -0.77606
  5 O     0.00000   -0.01510   -0.16949
  6 O     0.00000   -0.01468    0.13259
  7 Sn    0.00000   -0.00263    0.96061
  8 Sn   -0.00000    0.13643    0.51590
  9 O    -0.91652    0.01617   -0.03951
 10 O     0.91652    0.01617   -0.03951
 11 O    -0.00000    0.01903   -0.57158
 12 O    -0.00000    0.00480    0.00540
 13 Sn    0.00000   -0.00426    0.01738
 14 Sn   -0.00000    0.00110    0.01924
 15 O     0.00075    0.00682   -0.00702
 16 O    -0.00075    0.00682   -0.00702
 17 O    -0.00000    0.00700   -0.01275
 18 O    -0.00000    0.00141   -0.01327
 19 Sn   -0.00000    0.02100    0.05647
 20 Sn   -0.00000    0.00171   -0.02585
 21 O    -0.01220    0.01998    0.00923
 22 O     0.01220    0.01998    0.00923
 23 O    -0.00000    0.01727   -0.02338
 24 O    -0.00000    0.00003    1.29558
 25 Sn    0.00000   -0.00599   -2.17558
 26 Sn    0.00000   -0.00052    1.62558
 27 O    -2.41288   -0.02533   -0.79603
 28 O     2.41288   -0.02533   -0.79603
 29 O    -0.00000    0.00138   -0.23310
 30 O    -0.00000    0.00164    0.15924
 31 Sn   -0.00000    0.02279    0.99222
 32 Sn    0.00000   -0.02205    0.67688
 33 O    -0.95427    0.03107   -0.09468
 34 O     0.95427    0.03107   -0.09468
 35 O    -0.00000    0.00856   -0.57115
 36 O     0.00000   -0.00376   -0.01505
 37 Sn   -0.00000    0.00218    0.00315
 38 Sn   -0.00000    0.02200    0.00046
 39 O     0.00734   -0.00441    0.00031
 40 O    -0.00734   -0.00441    0.00031
 41 O     0.00000   -0.01380    0.02037
 42 O     0.00000   -0.01127   -0.00417
 43 Sn    0.00000   -0.00132    0.01437
 44 Sn   -0.00000    0.03445   -0.03105
 45 O    -0.02123   -0.03311    0.01279
 46 O     0.02123   -0.03311    0.01279
 47 O     0.00000   -0.00389   -0.01032
 48 O     0.00000   -0.00170    1.33959
 49 Sn   -0.00000    0.00464   -2.17719
 50 Sn    0.00000   -0.01338    1.64894
 51 O    -2.41268    0.02552   -0.79570
 52 O     2.41268    0.02552   -0.79570
 53 O    -0.00000    0.01437   -0.16587
 54 O    -0.00000    0.01237    0.13203
 55 Sn    0.00000   -0.02184    0.99563
 56 Sn    0.00000   -0.10460    0.47112
 57 O    -0.96163   -0.03358   -0.08211
 58 O     0.96163   -0.03358   -0.08211
 59 O    -0.00000    0.01070   -0.58494
 60 O     0.00000   -0.00109   -0.01139
 61 Sn   -0.00000    0.01988    0.00963
 62 Sn    0.00000   -0.01361    0.00999
 63 O    -0.00484   -0.00441    0.00118
 64 O     0.00484   -0.00441    0.00118
 65 O    -0.00000    0.00316    0.01234
 66 O    -0.00000    0.00571   -0.00926
 67 Sn    0.00000   -0.00114    0.02225
 68 Sn   -0.00000    0.02107    0.03668
 69 O     0.00898   -0.00398   -0.01594
 70 O    -0.00898   -0.00398   -0.01594
 71 O     0.00000   -0.01359   -0.02030
 72 N    -0.00000    0.06043   -0.01344
 73 N    -0.00000    0.03737   -0.11206
 74 O     0.00000   -0.08902    0.08547
 75 O    -0.00000    0.00081    0.01063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.665890   25.166854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.246300   26.147194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.849811   27.165352    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.871780   24.458444    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:18:31  -3.49   +inf  -458.116169    3      1      
iter:   2  14:20:42  -4.06  -3.36  -458.099697    4      1      
iter:   3  14:22:53  -4.43  -3.03  -458.101641    4      1      
iter:   4  14:25:04  -4.79  -3.99  -458.099846    3      1      
iter:   5  14:27:14  -5.07  -3.85  -458.100366    3      1      
iter:   6  14:29:25  -5.36  -4.09  -458.101009    3      1      
iter:   7  14:31:35  -5.90  -4.51  -458.100927    3      1      
iter:   8  14:33:45  -6.03  -4.54  -458.101082    3      1      
iter:   9  14:35:56  -6.38  -4.71  -458.100980    3      1      
iter:  10  14:38:07  -6.56  -4.73  -458.101201    3      1      
iter:  11  14:40:18  -6.85  -4.79  -458.101145    3      1      
iter:  12  14:42:29  -7.41  -4.86  -458.101004    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806849, -42.708602, -0.686466) |e|*Ang

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

Kinetic:       +816.011206
Potential:     -771.162575
External:        +0.000000
XC:            -522.546890
Entropy (-ST):   -0.561063
Local:          +19.877787
--------------------------
Free energy:   -458.381535
Extrapolated:  -458.101004

Fermi level: -7.08946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20737    0.16995
  0   322     -7.19502    0.16486
  0   323     -7.08372    0.10793
  0   324     -6.94069    0.04095

  1   321     -7.21042    0.34233
  1   322     -7.20925    0.34140
  1   323     -7.08347    0.21557
  1   324     -6.60557    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33894
  1 Sn   -0.00000    0.00137   -2.22165
  2 Sn   -0.00000    0.01374    1.65154
  3 O    -2.39059   -0.00029   -0.77587
  4 O     2.39059   -0.00029   -0.77587
  5 O     0.00000   -0.01510   -0.16973
  6 O     0.00000   -0.01469    0.13236
  7 Sn    0.00000   -0.00264    0.96095
  8 Sn   -0.00000    0.13642    0.51608
  9 O    -0.91656    0.01617   -0.03948
 10 O     0.91656    0.01617   -0.03948
 11 O    -0.00000    0.01904   -0.57159
 12 O    -0.00000    0.00479    0.00562
 13 Sn    0.00000   -0.00418    0.01725
 14 Sn   -0.00000    0.00113    0.01902
 15 O     0.00065    0.00684   -0.00690
 16 O    -0.00065    0.00684   -0.00690
 17 O    -0.00000    0.00701   -0.01291
 18 O    -0.00000    0.00142   -0.01317
 19 Sn   -0.00000    0.01967    0.05313
 20 Sn   -0.00000    0.00155   -0.02795
 21 O    -0.01148    0.01826    0.00774
 22 O     0.01148    0.01826    0.00774
 23 O    -0.00000    0.01661   -0.02413
 24 O    -0.00000    0.00003    1.29583
 25 Sn    0.00000   -0.00599   -2.17502
 26 Sn    0.00000   -0.00052    1.62668
 27 O    -2.41278   -0.02533   -0.79584
 28 O     2.41278   -0.02533   -0.79584
 29 O    -0.00000    0.00138   -0.23333
 30 O    -0.00000    0.00164    0.15902
 31 Sn   -0.00000    0.02280    0.99256
 32 Sn    0.00000   -0.02205    0.67706
 33 O    -0.95431    0.03107   -0.09465
 34 O     0.95431    0.03107   -0.09465
 35 O    -0.00000    0.00855   -0.57117
 36 O     0.00000   -0.00375   -0.01492
 37 Sn   -0.00000    0.00212    0.00298
 38 Sn   -0.00000    0.02204    0.00058
 39 O     0.00723   -0.00440    0.00045
 40 O    -0.00723   -0.00440    0.00045
 41 O     0.00000   -0.01368    0.02075
 42 O     0.00000   -0.01117   -0.00366
 43 Sn    0.00000    0.00007    0.01010
 44 Sn   -0.00000    0.03708   -0.02685
 45 O    -0.01896   -0.03142    0.00931
 46 O     0.01896   -0.03142    0.00931
 47 O     0.00000   -0.00273   -0.01141
 48 O     0.00000   -0.00169    1.33983
 49 Sn   -0.00000    0.00464   -2.17664
 50 Sn    0.00000   -0.01338    1.65006
 51 O    -2.41259    0.02552   -0.79551
 52 O     2.41259    0.02552   -0.79551
 53 O    -0.00000    0.01437   -0.16610
 54 O    -0.00000    0.01238    0.13182
 55 Sn    0.00000   -0.02184    0.99596
 56 Sn    0.00000   -0.10459    0.47128
 57 O    -0.96166   -0.03358   -0.08209
 58 O     0.96166   -0.03358   -0.08209
 59 O    -0.00000    0.01070   -0.58498
 60 O     0.00000   -0.00109   -0.01126
 61 Sn   -0.00000    0.01983    0.00975
 62 Sn    0.00000   -0.01367    0.01018
 63 O    -0.00495   -0.00442    0.00134
 64 O     0.00495   -0.00442    0.00134
 65 O    -0.00000    0.00305    0.01277
 66 O    -0.00000    0.00570   -0.00873
 67 Sn    0.00000   -0.00140    0.02055
 68 Sn   -0.00000    0.02158    0.03311
 69 O     0.00746   -0.00550   -0.01452
 70 O    -0.00746   -0.00550   -0.01452
 71 O     0.00000   -0.01410   -0.02105
 72 N     0.00000   -0.02803   -0.02663
 73 N    -0.00000    0.10068   -0.04713
 74 O     0.00000   -0.08281    0.10330
 75 O     0.00000   -0.00178   -0.00067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.667835   25.161241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.246077   26.142602    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.845444   27.162939    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.865674   24.458262    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:56  -3.59   +inf  -458.114607    3      1      
iter:   2  14:55:07  -4.13  -3.40  -458.098115    4      1      
iter:   3  14:57:18  -4.54  -3.07  -458.101835    4      1      
iter:   4  14:59:28  -4.83  -4.06  -458.100300    2      1      
iter:   5  15:01:37  -5.30  -3.91  -458.101021    3      1      
iter:   6  15:03:48  -5.54  -4.22  -458.101504    3      1      
iter:   7  15:05:58  -5.99  -4.52  -458.101412    3      1      
iter:   8  15:08:09  -6.13  -4.61  -458.101550    3      1      
iter:   9  15:10:20  -6.60  -4.76  -458.101402    2      1      
iter:  10  15:12:31  -6.74  -4.79  -458.101564    2      1      
iter:  11  15:14:42  -7.01  -4.86  -458.101591    2      1      
iter:  12  15:16:52  -7.55  -4.92  -458.101436    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806803, -42.708926, -0.685003) |e|*Ang

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

Kinetic:       +816.065402
Potential:     -771.198093
External:        +0.000000
XC:            -522.565351
Entropy (-ST):   -0.561077
Local:          +19.877144
--------------------------
Free energy:   -458.381975
Extrapolated:  -458.101436

Fermi level: -7.08822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20608    0.16993
  0   322     -7.19368    0.16481
  0   323     -7.08259    0.10799
  0   324     -6.93952    0.04097

  1   321     -7.20913    0.34229
  1   322     -7.20790    0.34132
  1   323     -7.08233    0.21569
  1   324     -6.60441    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33897
  1 Sn   -0.00000    0.00137   -2.22155
  2 Sn   -0.00000    0.01374    1.65162
  3 O    -2.39051   -0.00028   -0.77571
  4 O     2.39051   -0.00028   -0.77571
  5 O     0.00000   -0.01510   -0.16966
  6 O     0.00000   -0.01468    0.13236
  7 Sn    0.00000   -0.00264    0.96104
  8 Sn   -0.00000    0.13643    0.51619
  9 O    -0.91656    0.01617   -0.03950
 10 O     0.91656    0.01617   -0.03950
 11 O    -0.00000    0.01904   -0.57166
 12 O    -0.00000    0.00479    0.00552
 13 Sn    0.00000   -0.00423    0.01736
 14 Sn   -0.00000    0.00113    0.01878
 15 O     0.00061    0.00691   -0.00700
 16 O    -0.00061    0.00691   -0.00700
 17 O    -0.00000    0.00708   -0.01369
 18 O    -0.00000    0.00146   -0.01367
 19 Sn   -0.00000    0.01903    0.05298
 20 Sn   -0.00000    0.00213   -0.02240
 21 O    -0.01106    0.01737    0.00729
 22 O     0.01106    0.01737    0.00729
 23 O    -0.00000    0.01638   -0.02269
 24 O    -0.00000    0.00003    1.29586
 25 Sn    0.00000   -0.00600   -2.17492
 26 Sn    0.00000   -0.00052    1.62676
 27 O    -2.41270   -0.02533   -0.79568
 28 O     2.41270   -0.02533   -0.79568
 29 O    -0.00000    0.00138   -0.23326
 30 O    -0.00000    0.00164    0.15902
 31 Sn   -0.00000    0.02280    0.99266
 32 Sn    0.00000   -0.02205    0.67717
 33 O    -0.95430    0.03106   -0.09467
 34 O     0.95430    0.03106   -0.09467
 35 O    -0.00000    0.00855   -0.57124
 36 O     0.00000   -0.00377   -0.01506
 37 Sn   -0.00000    0.00213    0.00304
 38 Sn   -0.00000    0.02209    0.00067
 39 O     0.00719   -0.00443    0.00037
 40 O    -0.00719   -0.00443    0.00037
 41 O     0.00000   -0.01362    0.02045
 42 O     0.00000   -0.01096   -0.00387
 43 Sn   -0.00000    0.00026    0.01018
 44 Sn   -0.00000    0.03884   -0.02946
 45 O    -0.01549   -0.03278    0.00544
 46 O     0.01549   -0.03278    0.00544
 47 O     0.00000   -0.00206   -0.01055
 48 O     0.00000   -0.00169    1.33986
 49 Sn   -0.00000    0.00464   -2.17653
 50 Sn    0.00000   -0.01338    1.65014
 51 O    -2.41250    0.02552   -0.79535
 52 O     2.41250    0.02552   -0.79535
 53 O    -0.00000    0.01437   -0.16604
 54 O    -0.00000    0.01238    0.13181
 55 Sn    0.00000   -0.02184    0.99605
 56 Sn    0.00000   -0.10460    0.47139
 57 O    -0.96165   -0.03358   -0.08212
 58 O     0.96165   -0.03358   -0.08212
 59 O    -0.00000    0.01071   -0.58506
 60 O     0.00000   -0.00108   -0.01140
 61 Sn   -0.00000    0.01984    0.00997
 62 Sn    0.00000   -0.01372    0.01052
 63 O    -0.00496   -0.00445    0.00126
 64 O     0.00496   -0.00445    0.00126
 65 O    -0.00000    0.00300    0.01255
 66 O    -0.00000    0.00560   -0.00886
 67 Sn    0.00000   -0.00124    0.02015
 68 Sn   -0.00000    0.02219    0.03250
 69 O     0.00512   -0.00734   -0.01185
 70 O    -0.00512   -0.00734   -0.01185
 71 O     0.00000   -0.01446   -0.02004
 72 N     0.00000   -0.05751   -0.03137
 73 N    -0.00000    0.10510   -0.03836
 74 O     0.00000   -0.07094    0.11371
 75 O     0.00000   -0.00097    0.00470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.671934   25.155461    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.246465   26.138490    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.841367   27.161597    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.858300   24.458349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:16  -3.55   +inf  -458.112432    3      1      
iter:   2  15:31:27  -4.13  -3.47  -458.096519    4      1      
iter:   3  15:33:34  -4.58  -3.14  -458.101869    4      1      
iter:   4  15:35:46  -5.07  -4.15  -458.101108    2      1      
iter:   5  15:37:57  -5.38  -4.09  -458.101637    3      1      
iter:   6  15:40:09  -5.53  -4.33  -458.101808    3      1      
iter:   7  15:42:20  -5.90  -4.53  -458.101755    3      1      
iter:   8  15:44:30  -6.05  -4.63  -458.101960    3      1      
iter:   9  15:46:41  -6.62  -4.79  -458.101758    2      1      
iter:  10  15:48:52  -6.80  -4.79  -458.101777    2      1      
iter:  11  15:51:03  -7.09  -4.85  -458.101919    2      1      
iter:  12  15:53:14  -7.38  -4.91  -458.101837    2      1      
iter:  13  15:55:25  -7.66  -5.07  -458.101858    2      1      

Converged after 13 iterations.

Dipole moment: (-61.806806, -42.708514, -0.684586) |e|*Ang

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

Kinetic:       +816.095769
Potential:     -771.216230
External:        +0.000000
XC:            -522.577497
Entropy (-ST):   -0.560879
Local:          +19.876540
--------------------------
Free energy:   -458.382298
Extrapolated:  -458.101858

Fermi level: -7.08751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20506    0.16981
  0   322     -7.19293    0.16479
  0   323     -7.08195    0.10802
  0   324     -6.93923    0.04111

  1   321     -7.20811    0.34203
  1   322     -7.20713    0.34126
  1   323     -7.08170    0.21576
  1   324     -6.60412    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00162    1.33937
  1 Sn   -0.00000    0.00137   -2.22162
  2 Sn   -0.00000    0.01374    1.65149
  3 O    -2.39039   -0.00028   -0.77562
  4 O     2.39039   -0.00028   -0.77562
  5 O     0.00000   -0.01510   -0.16970
  6 O     0.00000   -0.01469    0.13233
  7 Sn    0.00000   -0.00264    0.96109
  8 Sn   -0.00000    0.13643    0.51627
  9 O    -0.91655    0.01617   -0.03956
 10 O     0.91655    0.01617   -0.03956
 11 O    -0.00000    0.01904   -0.57181
 12 O    -0.00000    0.00480    0.00518
 13 Sn    0.00000   -0.00441    0.01777
 14 Sn   -0.00000    0.00112    0.01875
 15 O     0.00063    0.00701   -0.00709
 16 O    -0.00063    0.00701   -0.00709
 17 O    -0.00000    0.00718   -0.01436
 18 O    -0.00000    0.00144   -0.01360
 19 Sn   -0.00000    0.01947    0.05415
 20 Sn   -0.00000    0.00372   -0.01498
 21 O    -0.01119    0.01743    0.00801
 22 O     0.01119    0.01743    0.00801
 23 O    -0.00000    0.01625   -0.02167
 24 O    -0.00000    0.00003    1.29626
 25 Sn    0.00000   -0.00600   -2.17500
 26 Sn    0.00000   -0.00052    1.62663
 27 O    -2.41259   -0.02533   -0.79559
 28 O     2.41259   -0.02533   -0.79559
 29 O    -0.00000    0.00138   -0.23331
 30 O    -0.00000    0.00164    0.15899
 31 Sn   -0.00000    0.02280    0.99272
 32 Sn    0.00000   -0.02205    0.67729
 33 O    -0.95429    0.03106   -0.09473
 34 O     0.95429    0.03106   -0.09473
 35 O    -0.00000    0.00855   -0.57140
 36 O     0.00000   -0.00382   -0.01538
 37 Sn   -0.00000    0.00226    0.00359
 38 Sn   -0.00000    0.02211    0.00087
 39 O     0.00718   -0.00450    0.00027
 40 O    -0.00718   -0.00450    0.00027
 41 O     0.00000   -0.01371    0.01985
 42 O     0.00000   -0.01064   -0.00415
 43 Sn    0.00000   -0.00023    0.01245
 44 Sn   -0.00000    0.03875   -0.02575
 45 O    -0.01325   -0.03403    0.00330
 46 O     0.01325   -0.03403    0.00330
 47 O     0.00000   -0.00212   -0.00940
 48 O     0.00000   -0.00169    1.34026
 49 Sn   -0.00000    0.00464   -2.17661
 50 Sn    0.00000   -0.01338    1.65000
 51 O    -2.41239    0.02552   -0.79526
 52 O     2.41239    0.02552   -0.79526
 53 O    -0.00000    0.01437   -0.16609
 54 O    -0.00000    0.01238    0.13178
 55 Sn    0.00000   -0.02184    0.99611
 56 Sn    0.00000   -0.10460    0.47152
 57 O    -0.96165   -0.03357   -0.08218
 58 O     0.96165   -0.03357   -0.08218
 59 O    -0.00000    0.01071   -0.58521
 60 O     0.00000   -0.00105   -0.01165
 61 Sn   -0.00000    0.01986    0.01009
 62 Sn    0.00000   -0.01373    0.01095
 63 O    -0.00492   -0.00447    0.00106
 64 O     0.00492   -0.00447    0.00106
 65 O    -0.00000    0.00303    0.01222
 66 O    -0.00000    0.00540   -0.00901
 67 Sn    0.00000   -0.00122    0.02004
 68 Sn   -0.00000    0.02342    0.03233
 69 O     0.00253   -0.00985   -0.00842
 70 O    -0.00253   -0.00985   -0.00842
 71 O     0.00000   -0.01438   -0.01886
 72 N     0.00000   -0.06570   -0.10676
 73 N    -0.00000    0.12570   -0.02168
 74 O     0.00000   -0.08101    0.10285
 75 O    -0.00000    0.05827    0.00691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.671157   25.148129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.246288   26.130310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.835724   27.157684    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.850696   24.458427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:02:28  -3.28   +inf  -458.103513    3      1      
iter:   2  16:04:38  -4.13  -3.91  -458.102758    3      1      
iter:   3  16:06:48  -4.58  -4.02  -458.103356    3      1      
iter:   4  16:08:58  -4.60  -4.08  -458.101558    3      1      
iter:   5  16:11:09  -5.22  -4.18  -458.103022    3      1      
iter:   6  16:13:20  -5.81  -4.29  -458.102302    3      1      
iter:   7  16:15:31  -5.82  -4.46  -458.102456    3      1      
iter:   8  16:17:42  -5.99  -4.58  -458.102407    3      1      
iter:   9  16:19:52  -6.25  -4.68  -458.102608    3      1      
iter:  10  16:22:03  -6.96  -4.76  -458.102561    2      1      
iter:  11  16:24:14  -7.18  -4.85  -458.102337    2      1      
iter:  12  16:26:25  -7.01  -4.91  -458.102544    2      1      
iter:  13  16:28:36  -7.32  -5.04  -458.102462    2      1      
iter:  14  16:30:47  -7.81  -5.23  -458.102476    2      1      

Converged after 14 iterations.

Dipole moment: (-61.806775, -42.709313, -0.684171) |e|*Ang

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

Kinetic:       +816.048105
Potential:     -771.175075
External:        +0.000000
XC:            -522.571836
Entropy (-ST):   -0.560926
Local:          +19.876792
--------------------------
Free energy:   -458.382939
Extrapolated:  -458.102476

Fermi level: -7.08728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20484    0.16981
  0   322     -7.19273    0.16481
  0   323     -7.08181    0.10808
  0   324     -6.93898    0.04111

  1   321     -7.20787    0.34204
  1   322     -7.20690    0.34127
  1   323     -7.08156    0.21587
  1   324     -6.60390    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33887
  1 Sn   -0.00000    0.00137   -2.22179
  2 Sn   -0.00000    0.01374    1.65137
  3 O    -2.39014   -0.00028   -0.77545
  4 O     2.39014   -0.00028   -0.77545
  5 O     0.00000   -0.01510   -0.16951
  6 O     0.00000   -0.01468    0.13246
  7 Sn    0.00000   -0.00264    0.96100
  8 Sn   -0.00000    0.13642    0.51639
  9 O    -0.91650    0.01618   -0.03960
 10 O     0.91650    0.01618   -0.03960
 11 O    -0.00000    0.01904   -0.57180
 12 O    -0.00000    0.00482    0.00511
 13 Sn    0.00000   -0.00466    0.01786
 14 Sn   -0.00000    0.00106    0.01817
 15 O     0.00064    0.00713   -0.00722
 16 O    -0.00064    0.00713   -0.00722
 17 O    -0.00000    0.00734   -0.01503
 18 O    -0.00000    0.00161   -0.01393
 19 Sn   -0.00000    0.01917    0.05407
 20 Sn   -0.00000    0.00433   -0.00804
 21 O    -0.01071    0.01674    0.00763
 22 O     0.01071    0.01674    0.00763
 23 O    -0.00000    0.01648   -0.02042
 24 O    -0.00000    0.00003    1.29576
 25 Sn    0.00000   -0.00599   -2.17517
 26 Sn    0.00000   -0.00052    1.62651
 27 O    -2.41234   -0.02533   -0.79541
 28 O     2.41234   -0.02533   -0.79541
 29 O    -0.00000    0.00138   -0.23313
 30 O    -0.00000    0.00164    0.15911
 31 Sn   -0.00000    0.02280    0.99260
 32 Sn    0.00000   -0.02204    0.67745
 33 O    -0.95424    0.03106   -0.09477
 34 O     0.95424    0.03106   -0.09477
 35 O    -0.00000    0.00854   -0.57139
 36 O     0.00000   -0.00385   -0.01546
 37 Sn   -0.00000    0.00235    0.00354
 38 Sn   -0.00000    0.02223    0.00059
 39 O     0.00716   -0.00454    0.00014
 40 O    -0.00716   -0.00454    0.00014
 41 O     0.00000   -0.01385    0.01959
 42 O     0.00000   -0.01046   -0.00452
 43 Sn    0.00000   -0.00037    0.01384
 44 Sn   -0.00000    0.04196   -0.02269
 45 O    -0.01114   -0.03497    0.00117
 46 O     0.01114   -0.03497    0.00117
 47 O     0.00000   -0.00224   -0.00868
 48 O     0.00000   -0.00172    1.33976
 49 Sn   -0.00000    0.00464   -2.17678
 50 Sn    0.00000   -0.01338    1.64988
 51 O    -2.41214    0.02552   -0.79508
 52 O     2.41214    0.02552   -0.79508
 53 O    -0.00000    0.01438   -0.16590
 54 O    -0.00000    0.01237    0.13190
 55 Sn    0.00000   -0.02184    0.99604
 56 Sn    0.00000   -0.10461    0.47169
 57 O    -0.96159   -0.03358   -0.08221
 58 O     0.96159   -0.03358   -0.08221
 59 O    -0.00000    0.01072   -0.58519
 60 O     0.00000   -0.00104   -0.01177
 61 Sn   -0.00000    0.01997    0.01011
 62 Sn    0.00000   -0.01378    0.01107
 63 O    -0.00489   -0.00453    0.00094
 64 O     0.00489   -0.00453    0.00094
 65 O    -0.00000    0.00295    0.01193
 66 O    -0.00000    0.00521   -0.00915
 67 Sn    0.00000   -0.00097    0.01943
 68 Sn   -0.00000    0.02493    0.03138
 69 O     0.00062   -0.01168   -0.00580
 70 O    -0.00062   -0.01168   -0.00580
 71 O     0.00000   -0.01449   -0.01806
 72 N     0.00000   -0.10565   -0.16993
 73 N    -0.00000    0.14154    0.07636
 74 O     0.00000   -0.10160    0.01047
 75 O    -0.00000    0.09763   -0.00165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.672542   25.146349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.248439   26.129455    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.832909   27.160727    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.849538   24.458461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:24  -3.99   +inf  -458.097973    3      1      
iter:   2  16:42:35  -4.35  -3.42  -458.137565    4      1      
iter:   3  16:44:47  -4.71  -3.14  -458.107088    4      1      
iter:   4  16:46:58  -5.10  -3.69  -458.104555    3      1      
iter:   5  16:49:09  -5.21  -3.99  -458.102884    3      1      
iter:   6  16:51:20  -5.73  -4.33  -458.103673    2      1      
iter:   7  16:53:32  -5.89  -4.30  -458.102859    3      1      
iter:   8  16:55:44  -5.92  -4.65  -458.103094    3      1      
iter:   9  16:57:55  -6.22  -4.69  -458.102937    3      1      
iter:  10  17:00:06  -6.96  -4.74  -458.103061    2      1      
iter:  11  17:02:18  -6.94  -4.80  -458.102989    3      1      
iter:  12  17:04:26  -6.97  -4.97  -458.102819    3      1      
iter:  13  17:06:36  -7.66  -4.99  -458.102989    3      1      

Converged after 13 iterations.

Dipole moment: (-61.806758, -42.709387, -0.683961) |e|*Ang

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

Kinetic:       +815.765525
Potential:     -770.947695
External:        +0.000000
XC:            -522.514401
Entropy (-ST):   -0.560791
Local:          +19.873977
--------------------------
Free energy:   -458.383384
Extrapolated:  -458.102989

Fermi level: -7.08690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20433    0.16976
  0   322     -7.19235    0.16481
  0   323     -7.08137    0.10804
  0   324     -6.93890    0.04120

  1   321     -7.20736    0.34193
  1   322     -7.20651    0.34126
  1   323     -7.08112    0.21580
  1   324     -6.60383    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33951
  1 Sn   -0.00000    0.00137   -2.22168
  2 Sn   -0.00000    0.01374    1.65197
  3 O    -2.38975   -0.00028   -0.77491
  4 O     2.38975   -0.00028   -0.77491
  5 O     0.00000   -0.01511   -0.16951
  6 O     0.00000   -0.01468    0.13245
  7 Sn    0.00000   -0.00264    0.96128
  8 Sn   -0.00000    0.13643    0.51656
  9 O    -0.91655    0.01618   -0.03950
 10 O     0.91655    0.01618   -0.03950
 11 O    -0.00000    0.01904   -0.57177
 12 O    -0.00000    0.00482    0.00525
 13 Sn    0.00000   -0.00462    0.01754
 14 Sn   -0.00000    0.00108    0.01788
 15 O     0.00062    0.00711   -0.00718
 16 O    -0.00062    0.00711   -0.00718
 17 O    -0.00000    0.00723   -0.01538
 18 O    -0.00000    0.00150   -0.01476
 19 Sn   -0.00000    0.01863    0.05569
 20 Sn   -0.00000    0.00582   -0.00105
 21 O    -0.01096    0.01632    0.00792
 22 O     0.01096    0.01632    0.00792
 23 O    -0.00000    0.01617   -0.01813
 24 O    -0.00000    0.00003    1.29641
 25 Sn    0.00000   -0.00599   -2.17506
 26 Sn    0.00000   -0.00052    1.62710
 27 O    -2.41195   -0.02533   -0.79488
 28 O     2.41195   -0.02533   -0.79488
 29 O    -0.00000    0.00138   -0.23312
 30 O    -0.00000    0.00164    0.15910
 31 Sn   -0.00000    0.02280    0.99290
 32 Sn    0.00000   -0.02203    0.67760
 33 O    -0.95429    0.03105   -0.09467
 34 O     0.95429    0.03105   -0.09467
 35 O    -0.00000    0.00853   -0.57136
 36 O     0.00000   -0.00385   -0.01539
 37 Sn   -0.00000    0.00241    0.00325
 38 Sn   -0.00000    0.02226    0.00045
 39 O     0.00713   -0.00454    0.00018
 40 O    -0.00713   -0.00454    0.00018
 41 O     0.00000   -0.01369    0.01955
 42 O     0.00000   -0.01024   -0.00482
 43 Sn    0.00000    0.00022    0.01556
 44 Sn   -0.00000    0.03755   -0.02315
 45 O    -0.01034   -0.03464   -0.00018
 46 O     0.01034   -0.03464   -0.00018
 47 O     0.00000   -0.00202   -0.00750
 48 O     0.00000   -0.00172    1.34040
 49 Sn   -0.00000    0.00463   -2.17667
 50 Sn    0.00000   -0.01338    1.65048
 51 O    -2.41175    0.02552   -0.79455
 52 O     2.41175    0.02552   -0.79455
 53 O    -0.00000    0.01438   -0.16588
 54 O    -0.00000    0.01238    0.13189
 55 Sn    0.00000   -0.02184    0.99635
 56 Sn    0.00000   -0.10462    0.47183
 57 O    -0.96164   -0.03358   -0.08211
 58 O     0.96164   -0.03358   -0.08211
 59 O    -0.00000    0.01073   -0.58517
 60 O     0.00000   -0.00103   -0.01166
 61 Sn   -0.00000    0.01988    0.00992
 62 Sn    0.00000   -0.01384    0.01085
 63 O    -0.00491   -0.00452    0.00103
 64 O     0.00491   -0.00452    0.00103
 65 O    -0.00000    0.00293    0.01203
 66 O    -0.00000    0.00511   -0.00946
 67 Sn    0.00000   -0.00091    0.01888
 68 Sn   -0.00000    0.02553    0.03194
 69 O     0.00028   -0.01210   -0.00615
 70 O    -0.00028   -0.01210   -0.00615
 71 O     0.00000   -0.01446   -0.01708
 72 N     0.00000   -0.02109   -0.05690
 73 N    -0.00000    0.08269    0.04925
 74 O     0.00000   -0.10614   -0.07014
 75 O    -0.00000    0.08401    0.00083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.679722   25.143762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.250500   26.130476    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.827423   27.166205    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.850931   24.458988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:17:27  -3.51   +inf  -458.097366    3      1      
iter:   2  17:19:39  -4.06  -3.42  -458.142227    4      1      
iter:   3  17:21:50  -4.44  -3.10  -458.106917    4      1      
iter:   4  17:24:00  -4.86  -3.72  -458.104282    3      1      
iter:   5  17:26:11  -5.03  -4.13  -458.102821    3      1      
iter:   6  17:28:22  -5.49  -4.24  -458.103553    3      1      
iter:   7  17:30:33  -5.92  -4.52  -458.103218    3      1      
iter:   8  17:32:43  -6.26  -4.65  -458.103441    2      1      
iter:   9  17:34:52  -6.31  -4.74  -458.103297    3      1      
iter:  10  17:37:02  -6.62  -4.87  -458.103336    2      1      
iter:  11  17:39:13  -6.94  -4.93  -458.103333    2      1      
iter:  12  17:41:24  -7.44  -5.13  -458.103248    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806795, -42.708641, -0.683351) |e|*Ang

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

Kinetic:       +815.638993
Potential:     -770.847163
External:        +0.000000
XC:            -522.489950
Entropy (-ST):   -0.561040
Local:          +19.875393
--------------------------
Free energy:   -458.383768
Extrapolated:  -458.103248

Fermi level: -7.08709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20454    0.16977
  0   322     -7.19263    0.16485
  0   323     -7.08182    0.10818
  0   324     -6.93851    0.04101

  1   321     -7.20757    0.34195
  1   322     -7.20683    0.34136
  1   323     -7.08157    0.21608
  1   324     -6.60342    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33860
  1 Sn   -0.00000    0.00137   -2.22243
  2 Sn   -0.00000    0.01374    1.65106
  3 O    -2.38994   -0.00028   -0.77564
  4 O     2.38994   -0.00028   -0.77564
  5 O     0.00000   -0.01511   -0.16950
  6 O     0.00000   -0.01468    0.13260
  7 Sn    0.00000   -0.00263    0.96090
  8 Sn   -0.00000    0.13644    0.51633
  9 O    -0.91650    0.01617   -0.03949
 10 O     0.91650    0.01617   -0.03949
 11 O    -0.00000    0.01903   -0.57169
 12 O    -0.00000    0.00480    0.00523
 13 Sn    0.00000   -0.00448    0.01749
 14 Sn   -0.00000    0.00113    0.01815
 15 O     0.00065    0.00705   -0.00716
 16 O    -0.00065    0.00705   -0.00716
 17 O    -0.00000    0.00702   -0.01553
 18 O    -0.00000    0.00122   -0.01431
 19 Sn   -0.00000    0.01884    0.05628
 20 Sn   -0.00000    0.00722   -0.00391
 21 O    -0.01165    0.01645    0.00940
 22 O     0.01165    0.01645    0.00940
 23 O    -0.00000    0.01549   -0.01866
 24 O    -0.00000    0.00003    1.29549
 25 Sn    0.00000   -0.00598   -2.17581
 26 Sn    0.00000   -0.00052    1.62620
 27 O    -2.41214   -0.02533   -0.79561
 28 O     2.41214   -0.02533   -0.79561
 29 O    -0.00000    0.00138   -0.23313
 30 O    -0.00000    0.00164    0.15924
 31 Sn   -0.00000    0.02280    0.99252
 32 Sn    0.00000   -0.02204    0.67740
 33 O    -0.95424    0.03105   -0.09467
 34 O     0.95424    0.03105   -0.09467
 35 O    -0.00000    0.00854   -0.57128
 36 O     0.00000   -0.00384   -0.01540
 37 Sn   -0.00000    0.00247    0.00343
 38 Sn   -0.00000    0.02219    0.00063
 39 O     0.00714   -0.00455    0.00012
 40 O    -0.00714   -0.00455    0.00012
 41 O     0.00000   -0.01347    0.01929
 42 O     0.00000   -0.00997   -0.00479
 43 Sn   -0.00000    0.00026    0.01498
 44 Sn   -0.00000    0.03527   -0.01596
 45 O    -0.01057   -0.03294   -0.00038
 46 O     0.01057   -0.03294   -0.00038
 47 O     0.00000   -0.00212   -0.00776
 48 O     0.00000   -0.00173    1.33949
 49 Sn   -0.00000    0.00463   -2.17742
 50 Sn    0.00000   -0.01338    1.64957
 51 O    -2.41194    0.02552   -0.79528
 52 O     2.41194    0.02552   -0.79528
 53 O    -0.00000    0.01438   -0.16588
 54 O    -0.00000    0.01237    0.13204
 55 Sn    0.00000   -0.02185    0.99595
 56 Sn    0.00000   -0.10462    0.47158
 57 O    -0.96160   -0.03357   -0.08210
 58 O     0.96160   -0.03357   -0.08210
 59 O    -0.00000    0.01073   -0.58508
 60 O     0.00000   -0.00103   -0.01157
 61 Sn   -0.00000    0.01969    0.00984
 62 Sn    0.00000   -0.01383    0.01087
 63 O    -0.00489   -0.00445    0.00103
 64 O     0.00489   -0.00445    0.00103
 65 O    -0.00000    0.00295    0.01223
 66 O    -0.00000    0.00512   -0.00917
 67 Sn    0.00000   -0.00087    0.01925
 68 Sn   -0.00000    0.02559    0.03233
 69 O     0.00047   -0.01186   -0.00626
 70 O    -0.00047   -0.01186   -0.00626
 71 O     0.00000   -0.01397   -0.01719
 72 N    -0.00000    0.01060    0.05760
 73 N    -0.00000    0.04239    0.01518
 74 O     0.00000   -0.07476   -0.10288
 75 O    -0.00000    0.09206   -0.00873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.690027   25.138316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.253003   26.130301    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.814236   27.174962    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.863133   24.460382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:55:04  -2.92   +inf  -458.102114    3      1      
iter:   2  17:57:15  -3.69  -3.81  -458.111572    3      1      
iter:   3  17:59:27  -4.17  -3.59  -458.105079    3      1      
iter:   4  18:01:37  -4.54  -4.07  -458.105426    2      1      
iter:   5  18:03:49  -4.80  -4.11  -458.104755    3      1      
iter:   6  18:06:01  -4.96  -4.21  -458.105074    3      1      
iter:   7  18:08:14  -5.17  -4.33  -458.104664    3      1      
iter:   8  18:10:26  -5.61  -4.51  -458.104849    2      1      
iter:   9  18:12:39  -6.04  -4.61  -458.104723    2      1      
iter:  10  18:14:51  -6.46  -4.66  -458.104888    3      1      
iter:  11  18:17:03  -6.56  -4.81  -458.104916    2      1      
iter:  12  18:19:16  -7.18  -4.97  -458.104727    2      1      
iter:  13  18:21:28  -7.29  -4.95  -458.104904    2      1      
iter:  14  18:23:41  -7.31  -5.10  -458.104851    2      1      
iter:  15  18:25:53  -7.61  -5.25  -458.104840    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806767, -42.710487, -0.681799) |e|*Ang

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

Kinetic:       +815.464371
Potential:     -770.706552
External:        +0.000000
XC:            -522.456775
Entropy (-ST):   -0.560889
Local:          +19.874561
--------------------------
Free energy:   -458.385285
Extrapolated:  -458.104840

Fermi level: -7.08543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20271    0.16970
  0   322     -7.19103    0.16487
  0   323     -7.07998    0.10808
  0   324     -6.93704    0.04107

  1   321     -7.20574    0.34181
  1   322     -7.20526    0.34143
  1   323     -7.07974    0.21589
  1   324     -6.60198    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33880
  1 Sn   -0.00000    0.00137   -2.22158
  2 Sn   -0.00000    0.01374    1.65174
  3 O    -2.39014   -0.00029   -0.77523
  4 O     2.39014   -0.00029   -0.77523
  5 O     0.00000   -0.01511   -0.16937
  6 O     0.00000   -0.01469    0.13248
  7 Sn    0.00000   -0.00263    0.96113
  8 Sn   -0.00000    0.13645    0.51650
  9 O    -0.91651    0.01616   -0.03952
 10 O     0.91651    0.01616   -0.03952
 11 O    -0.00000    0.01901   -0.57179
 12 O    -0.00000    0.00476    0.00514
 13 Sn    0.00000   -0.00394    0.01753
 14 Sn   -0.00000    0.00130    0.01885
 15 O     0.00062    0.00682   -0.00714
 16 O    -0.00062    0.00682   -0.00714
 17 O    -0.00000    0.00655   -0.01576
 18 O     0.00000    0.00079   -0.01390
 19 Sn   -0.00000    0.01921    0.05235
 20 Sn   -0.00000    0.01109   -0.00590
 21 O    -0.01220    0.01652    0.00926
 22 O     0.01220    0.01652    0.00926
 23 O    -0.00000    0.01562   -0.02011
 24 O    -0.00000    0.00003    1.29569
 25 Sn    0.00000   -0.00599   -2.17495
 26 Sn    0.00000   -0.00052    1.62688
 27 O    -2.41234   -0.02533   -0.79520
 28 O     2.41234   -0.02533   -0.79520
 29 O    -0.00000    0.00138   -0.23299
 30 O    -0.00000    0.00164    0.15913
 31 Sn   -0.00000    0.02279    0.99278
 32 Sn    0.00000   -0.02207    0.67757
 33 O    -0.95422    0.03105   -0.09471
 34 O     0.95422    0.03105   -0.09471
 35 O    -0.00000    0.00856   -0.57137
 36 O     0.00000   -0.00378   -0.01551
 37 Sn   -0.00000    0.00238    0.00378
 38 Sn   -0.00000    0.02202    0.00087
 39 O     0.00711   -0.00449    0.00004
 40 O    -0.00711   -0.00449    0.00004
 41 O     0.00000   -0.01269    0.01896
 42 O     0.00000   -0.00953   -0.00463
 43 Sn    0.00000    0.00017    0.01111
 44 Sn   -0.00000    0.02985   -0.00276
 45 O    -0.01439   -0.02762    0.00302
 46 O     0.01439   -0.02762    0.00302
 47 O     0.00000   -0.00202   -0.00878
 48 O     0.00000   -0.00172    1.33969
 49 Sn   -0.00000    0.00463   -2.17657
 50 Sn    0.00000   -0.01337    1.65025
 51 O    -2.41214    0.02552   -0.79487
 52 O     2.41214    0.02552   -0.79487
 53 O    -0.00000    0.01438   -0.16575
 54 O    -0.00000    0.01238    0.13194
 55 Sn    0.00000   -0.02185    0.99615
 56 Sn    0.00000   -0.10461    0.47166
 57 O    -0.96160   -0.03355   -0.08214
 58 O     0.96160   -0.03355   -0.08214
 59 O    -0.00000    0.01073   -0.58519
 60 O     0.00000   -0.00104   -0.01151
 61 Sn   -0.00000    0.01925    0.01000
 62 Sn    0.00000   -0.01382    0.01048
 63 O    -0.00495   -0.00430    0.00109
 64 O     0.00495   -0.00430    0.00109
 65 O    -0.00000    0.00282    0.01287
 66 O    -0.00000    0.00509   -0.00905
 67 Sn    0.00000   -0.00106    0.01866
 68 Sn   -0.00000    0.02403    0.02919
 69 O     0.00347   -0.00921   -0.01059
 70 O    -0.00347   -0.00921   -0.01059
 71 O     0.00000   -0.01422   -0.01899
 72 N    -0.00000    0.15927    0.07595
 73 N     0.00000   -0.02543   -0.00303
 74 O     0.00000   -0.05473   -0.11064
 75 O    -0.00000    0.03068   -0.02675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.703152   25.130385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.254598   26.130056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.798298   27.184406    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.878038   24.461914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:58  -2.76   +inf  -458.099321    3      1      
iter:   2  18:37:09  -3.50  -3.44  -458.137719    4      1      
iter:   3  18:39:21  -4.00  -3.14  -458.107864    4      1      
iter:   4  18:41:33  -4.40  -3.83  -458.106908    3      1      
iter:   5  18:43:44  -4.67  -3.96  -458.106599    3      1      
iter:   6  18:45:56  -4.80  -4.08  -458.106147    3      1      
iter:   7  18:48:09  -5.00  -4.22  -458.105580    3      1      
iter:   8  18:50:20  -5.40  -4.31  -458.105945    2      1      
iter:   9  18:52:32  -5.84  -4.54  -458.105772    2      1      
iter:  10  18:54:44  -6.31  -4.59  -458.105848    2      1      
iter:  11  18:56:56  -6.35  -4.66  -458.106163    3      1      
iter:  12  18:59:08  -7.00  -4.72  -458.105942    2      1      
iter:  13  19:01:19  -7.16  -4.94  -458.105991    2      1      
iter:  14  19:03:30  -7.27  -4.98  -458.105860    2      1      
iter:  15  19:05:42  -7.45  -5.12  -458.105835    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806782, -42.713032, -0.679305) |e|*Ang

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

Kinetic:       +815.197741
Potential:     -770.488757
External:        +0.000000
XC:            -522.406981
Entropy (-ST):   -0.560946
Local:          +19.872635
--------------------------
Free energy:   -458.386308
Extrapolated:  -458.105835

Fermi level: -7.08353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20079    0.16969
  0   322     -7.18919    0.16490
  0   323     -7.07806    0.10807
  0   324     -6.93512    0.04107

  1   321     -7.20382    0.34180
  1   322     -7.20344    0.34149
  1   323     -7.07780    0.21586
  1   324     -6.60009    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00166    1.33842
  1 Sn   -0.00000    0.00137   -2.22186
  2 Sn   -0.00000    0.01375    1.65155
  3 O    -2.39005   -0.00029   -0.77504
  4 O     2.39005   -0.00029   -0.77504
  5 O     0.00000   -0.01512   -0.16903
  6 O     0.00000   -0.01469    0.13263
  7 Sn    0.00000   -0.00261    0.96106
  8 Sn   -0.00000    0.13649    0.51661
  9 O    -0.91646    0.01613   -0.03953
 10 O     0.91646    0.01613   -0.03953
 11 O    -0.00000    0.01897   -0.57186
 12 O    -0.00000    0.00471    0.00490
 13 Sn    0.00000   -0.00337    0.01759
 14 Sn   -0.00000    0.00153    0.01976
 15 O     0.00066    0.00655   -0.00719
 16 O    -0.00066    0.00655   -0.00719
 17 O    -0.00000    0.00605   -0.01643
 18 O     0.00000    0.00021   -0.01357
 19 Sn   -0.00000    0.02002    0.05182
 20 Sn   -0.00000    0.01462   -0.00708
 21 O    -0.01304    0.01662    0.01072
 22 O     0.01304    0.01662    0.01072
 23 O    -0.00000    0.01535   -0.01949
 24 O    -0.00000    0.00003    1.29531
 25 Sn    0.00000   -0.00599   -2.17523
 26 Sn    0.00000   -0.00053    1.62669
 27 O    -2.41224   -0.02533   -0.79501
 28 O     2.41224   -0.02533   -0.79501
 29 O    -0.00000    0.00139   -0.23265
 30 O    -0.00000    0.00165    0.15928
 31 Sn   -0.00000    0.02279    0.99276
 32 Sn    0.00000   -0.02210    0.67769
 33 O    -0.95415    0.03105   -0.09472
 34 O     0.95415    0.03105   -0.09472
 35 O    -0.00000    0.00860   -0.57143
 36 O     0.00000   -0.00373   -0.01576
 37 Sn   -0.00000    0.00234    0.00450
 38 Sn   -0.00000    0.02172    0.00118
 39 O     0.00715   -0.00442   -0.00008
 40 O    -0.00715   -0.00442   -0.00008
 41 O     0.00000   -0.01194    0.01845
 42 O     0.00000   -0.00895   -0.00469
 43 Sn    0.00000    0.00022    0.00931
 44 Sn   -0.00000    0.02093    0.01468
 45 O    -0.01877   -0.02097    0.00718
 46 O     0.01877   -0.02097    0.00718
 47 O     0.00000   -0.00259   -0.00854
 48 O     0.00000   -0.00173    1.33931
 49 Sn   -0.00000    0.00463   -2.17686
 50 Sn    0.00000   -0.01337    1.65006
 51 O    -2.41204    0.02552   -0.79468
 52 O     2.41204    0.02552   -0.79468
 53 O    -0.00000    0.01438   -0.16540
 54 O    -0.00000    0.01238    0.13210
 55 Sn    0.00000   -0.02185    0.99607
 56 Sn    0.00000   -0.10460    0.47170
 57 O    -0.96155   -0.03353   -0.08215
 58 O     0.96155   -0.03353   -0.08215
 59 O    -0.00000    0.01072   -0.58525
 60 O     0.00000   -0.00106   -0.01149
 61 Sn   -0.00000    0.01878    0.00990
 62 Sn    0.00000   -0.01375    0.00991
 63 O    -0.00496   -0.00411    0.00105
 64 O     0.00496   -0.00411    0.00105
 65 O    -0.00000    0.00269    0.01321
 66 O    -0.00000    0.00493   -0.00924
 67 Sn    0.00000   -0.00144    0.01945
 68 Sn   -0.00000    0.02308    0.02982
 69 O     0.00742   -0.00607   -0.01584
 70 O    -0.00742   -0.00607   -0.01584
 71 O     0.00000   -0.01353   -0.01910
 72 N    -0.00000    0.12081    0.24411
 73 N     0.00000   -0.10363   -0.06516
 74 O     0.00000   -0.10163   -0.15773
 75 O    -0.00000    0.02680   -0.05161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.716415   25.128496    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.258081   26.134090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.784709   27.195699    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.894710   24.463067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:51  -2.77   +inf  -458.107319    3      1      
iter:   2  19:17:04  -3.57  -3.68  -458.101291    4      1      
iter:   3  19:19:16  -4.06  -3.53  -458.106737    3      1      
iter:   4  19:21:29  -4.45  -3.92  -458.105754    2      1      
iter:   5  19:23:41  -4.55  -4.08  -458.105133    3      1      
iter:   6  19:25:53  -4.85  -4.20  -458.105533    3      1      
iter:   7  19:28:06  -5.28  -4.29  -458.105309    3      1      
iter:   8  19:30:18  -5.43  -4.52  -458.105230    3      1      
iter:   9  19:32:30  -5.97  -4.67  -458.105305    2      1      
iter:  10  19:34:41  -6.37  -4.78  -458.105202    2      1      
iter:  11  19:36:53  -6.76  -4.90  -458.105344    2      1      
iter:  12  19:39:06  -7.20  -4.95  -458.105217    2      1      
iter:  13  19:41:19  -7.22  -4.98  -458.105238    2      1      
iter:  14  19:43:26  -7.35  -5.19  -458.105263    2      1      
iter:  15  19:45:38  -7.61  -5.30  -458.105210    2      1      

Converged after 15 iterations.

Dipole moment: (-61.806827, -42.714453, -0.676456) |e|*Ang

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

Kinetic:       +815.184336
Potential:     -770.472555
External:        +0.000000
XC:            -522.410703
Entropy (-ST):   -0.560787
Local:          +19.874106
--------------------------
Free energy:   -458.385603
Extrapolated:  -458.105210

Fermi level: -7.08114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19821    0.16962
  0   322     -7.18684    0.16491
  0   323     -7.07563    0.10805
  0   324     -6.93267    0.04105

  1   321     -7.20123    0.34164
  1   322     -7.20112    0.34155
  1   323     -7.07538    0.21582
  1   324     -6.59759    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33863
  1 Sn   -0.00000    0.00137   -2.22180
  2 Sn   -0.00000    0.01375    1.65129
  3 O    -2.39026   -0.00029   -0.77568
  4 O     2.39026   -0.00029   -0.77568
  5 O     0.00000   -0.01512   -0.16963
  6 O     0.00000   -0.01470    0.13236
  7 Sn    0.00000   -0.00259    0.96109
  8 Sn   -0.00000    0.13651    0.51656
  9 O    -0.91655    0.01612   -0.03956
 10 O     0.91655    0.01612   -0.03956
 11 O    -0.00000    0.01894   -0.57185
 12 O    -0.00000    0.00468    0.00496
 13 Sn    0.00000   -0.00284    0.01723
 14 Sn   -0.00000    0.00165    0.02031
 15 O     0.00065    0.00631   -0.00706
 16 O    -0.00065    0.00631   -0.00706
 17 O    -0.00000    0.00559   -0.01634
 18 O     0.00000   -0.00010   -0.01285
 19 Sn   -0.00000    0.02088    0.05223
 20 Sn   -0.00000    0.01792   -0.00861
 21 O    -0.01417    0.01754    0.01305
 22 O     0.01417    0.01754    0.01305
 23 O    -0.00000    0.01532   -0.01876
 24 O    -0.00000    0.00003    1.29552
 25 Sn    0.00000   -0.00599   -2.17516
 26 Sn    0.00000   -0.00053    1.62643
 27 O    -2.41245   -0.02533   -0.79565
 28 O     2.41245   -0.02533   -0.79565
 29 O    -0.00000    0.00139   -0.23324
 30 O    -0.00000    0.00165    0.15901
 31 Sn   -0.00000    0.02279    0.99279
 32 Sn    0.00000   -0.02212    0.67764
 33 O    -0.95424    0.03105   -0.09477
 34 O     0.95424    0.03105   -0.09477
 35 O    -0.00000    0.00863   -0.57142
 36 O     0.00000   -0.00368   -0.01569
 37 Sn   -0.00000    0.00227    0.00445
 38 Sn   -0.00000    0.02153    0.00111
 39 O     0.00712   -0.00434   -0.00007
 40 O    -0.00712   -0.00434   -0.00007
 41 O     0.00000   -0.01121    0.01845
 42 O     0.00000   -0.00871   -0.00438
 43 Sn    0.00000   -0.00017    0.00830
 44 Sn   -0.00000    0.01703    0.02850
 45 O    -0.02394   -0.01455    0.01264
 46 O     0.02394   -0.01455    0.01264
 47 O     0.00000   -0.00340   -0.00764
 48 O     0.00000   -0.00171    1.33952
 49 Sn   -0.00000    0.00463   -2.17679
 50 Sn    0.00000   -0.01337    1.64979
 51 O    -2.41226    0.02552   -0.79532
 52 O     2.41226    0.02552   -0.79532
 53 O    -0.00000    0.01438   -0.16600
 54 O    -0.00000    0.01238    0.13183
 55 Sn    0.00000   -0.02187    0.99611
 56 Sn    0.00000   -0.10460    0.47154
 57 O    -0.96164   -0.03351   -0.08218
 58 O     0.96164   -0.03351   -0.08218
 59 O    -0.00000    0.01071   -0.58520
 60 O     0.00000   -0.00108   -0.01122
 61 Sn   -0.00000    0.01835    0.00952
 62 Sn    0.00000   -0.01369    0.00898
 63 O    -0.00501   -0.00398    0.00121
 64 O     0.00501   -0.00398    0.00121
 65 O    -0.00000    0.00258    0.01382
 66 O    -0.00000    0.00494   -0.00889
 67 Sn    0.00000   -0.00170    0.02161
 68 Sn   -0.00000    0.02084    0.03203
 69 O     0.01193   -0.00222   -0.02082
 70 O    -0.01193   -0.00222   -0.02082
 71 O     0.00000   -0.01273   -0.01863
 72 N    -0.00000    0.20326    0.24829
 73 N     0.00000   -0.20700   -0.18791
 74 O     0.00000   -0.02507   -0.13926
 75 O     0.00000   -0.06460   -0.06652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.731519   25.128324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.258657   26.141692    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.774683   27.206165    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.912343   24.463304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:52:37  -2.77   +inf  -458.112632    3      1      
iter:   2  19:54:49  -3.55  -3.46  -458.098469    4      1      
iter:   3  19:57:01  -4.05  -3.20  -458.104536    4      1      
iter:   4  19:59:12  -4.45  -3.94  -458.104524    3      1      
iter:   5  20:01:24  -4.49  -4.07  -458.103735    3      1      
iter:   6  20:03:36  -4.88  -4.04  -458.104847    3      1      
iter:   7  20:05:47  -5.22  -4.22  -458.104436    3      1      
iter:   8  20:07:59  -5.37  -4.43  -458.104358    3      1      
iter:   9  20:10:10  -5.83  -4.56  -458.104244    2      1      
iter:  10  20:12:21  -6.17  -4.62  -458.104503    2      1      
iter:  11  20:14:33  -6.65  -4.74  -458.104451    2      1      
iter:  12  20:16:45  -6.74  -4.88  -458.104419    2      1      
iter:  13  20:18:56  -7.24  -5.11  -458.104271    2      1      
iter:  14  20:21:04  -7.62  -5.09  -458.104445    2      1      

Converged after 14 iterations.

Dipole moment: (-61.806857, -42.716466, -0.672691) |e|*Ang

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

Kinetic:       +815.346338
Potential:     -770.594654
External:        +0.000000
XC:            -522.452382
Entropy (-ST):   -0.560489
Local:          +19.876498
--------------------------
Free energy:   -458.384689
Extrapolated:  -458.104445

Fermi level: -7.07734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19422    0.16954
  0   322     -7.18313    0.16495
  0   323     -7.07165    0.10795
  0   324     -6.92958    0.04129

  1   321     -7.19733    0.34156
  1   322     -7.19722    0.34147
  1   323     -7.07140    0.21562
  1   324     -6.59453    0.00353



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33893
  1 Sn   -0.00000    0.00137   -2.22165
  2 Sn   -0.00000    0.01375    1.65161
  3 O    -2.39004   -0.00029   -0.77526
  4 O     2.39004   -0.00029   -0.77526
  5 O     0.00000   -0.01512   -0.16944
  6 O     0.00000   -0.01471    0.13244
  7 Sn    0.00000   -0.00257    0.96116
  8 Sn   -0.00000    0.13653    0.51667
  9 O    -0.91655    0.01610   -0.03954
 10 O     0.91655    0.01610   -0.03954
 11 O    -0.00000    0.01891   -0.57190
 12 O    -0.00000    0.00463    0.00478
 13 Sn    0.00000   -0.00228    0.01723
 14 Sn   -0.00000    0.00180    0.02097
 15 O     0.00074    0.00600   -0.00704
 16 O    -0.00074    0.00600   -0.00704
 17 O    -0.00000    0.00507   -0.01646
 18 O     0.00000   -0.00063   -0.01281
 19 Sn   -0.00000    0.02189    0.05363
 20 Sn   -0.00000    0.02102   -0.01336
 21 O    -0.01558    0.01885    0.01592
 22 O     0.01558    0.01885    0.01592
 23 O    -0.00000    0.01516   -0.01753
 24 O    -0.00000    0.00003    1.29583
 25 Sn    0.00000   -0.00599   -2.17501
 26 Sn    0.00000   -0.00053    1.62675
 27 O    -2.41223   -0.02533   -0.79523
 28 O     2.41223   -0.02533   -0.79523
 29 O    -0.00000    0.00140   -0.23305
 30 O    -0.00000    0.00166    0.15910
 31 Sn   -0.00000    0.02278    0.99287
 32 Sn    0.00000   -0.02214    0.67772
 33 O    -0.95422    0.03105   -0.09477
 34 O     0.95422    0.03105   -0.09477
 35 O    -0.00000    0.00866   -0.57146
 36 O     0.00000   -0.00360   -0.01587
 37 Sn   -0.00000    0.00218    0.00484
 38 Sn   -0.00000    0.02132    0.00112
 39 O     0.00719   -0.00424   -0.00024
 40 O    -0.00719   -0.00424   -0.00024
 41 O     0.00000   -0.01051    0.01818
 42 O     0.00000   -0.00839   -0.00462
 43 Sn    0.00000   -0.00026    0.00846
 44 Sn   -0.00000    0.00617    0.03433
 45 O    -0.02982   -0.00914    0.01870
 46 O     0.02982   -0.00914    0.01870
 47 O     0.00000   -0.00449   -0.00636
 48 O     0.00000   -0.00171    1.33982
 49 Sn   -0.00000    0.00463   -2.17664
 50 Sn    0.00000   -0.01338    1.65010
 51 O    -2.41204    0.02552   -0.79490
 52 O     2.41204    0.02552   -0.79490
 53 O    -0.00000    0.01438   -0.16581
 54 O    -0.00000    0.01238    0.13192
 55 Sn    0.00000   -0.02189    0.99618
 56 Sn    0.00000   -0.10460    0.47153
 57 O    -0.96164   -0.03349   -0.08216
 58 O     0.96164   -0.03349   -0.08216
 59 O    -0.00000    0.01070   -0.58520
 60 O     0.00000   -0.00112   -0.01115
 61 Sn   -0.00000    0.01794    0.00950
 62 Sn    0.00000   -0.01364    0.00802
 63 O    -0.00495   -0.00378    0.00127
 64 O     0.00495   -0.00378    0.00127
 65 O    -0.00000    0.00249    0.01411
 66 O    -0.00000    0.00492   -0.00925
 67 Sn    0.00000   -0.00191    0.02360
 68 Sn   -0.00000    0.01938    0.03439
 69 O     0.01761    0.00268   -0.02713
 70 O    -0.01761    0.00268   -0.02713
 71 O     0.00000   -0.01172   -0.01797
 72 N    -0.00000    0.07699    0.25497
 73 N     0.00000   -0.23592   -0.40256
 74 O    -0.00000    0.05891    0.03185
 75 O    -0.00000    0.02191   -0.05916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.738516   25.137548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.259810   26.152642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.779181   27.214243    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.921452   24.462017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:19  -3.01   +inf  -458.112173    3      1      
iter:   2  20:32:31  -3.84  -3.51  -458.098515    4      1      
iter:   3  20:34:43  -4.37  -3.29  -458.105397    4      1      
iter:   4  20:36:54  -4.15  -3.87  -458.103428    3      1      
iter:   5  20:39:06  -4.53  -4.19  -458.102923    3      1      
iter:   6  20:41:17  -5.27  -4.20  -458.103473    3      1      
iter:   7  20:43:29  -5.54  -4.30  -458.103008    3      1      
iter:   8  20:45:41  -5.51  -4.50  -458.103131    3      1      
iter:   9  20:47:54  -6.17  -4.57  -458.102879    2      1      
iter:  10  20:50:05  -6.34  -4.57  -458.103278    2      1      
iter:  11  20:52:17  -6.68  -4.73  -458.103359    2      1      
iter:  12  20:54:18  -6.65  -4.76  -458.102945    2      1      
iter:  13  20:56:28  -6.75  -4.79  -458.103289    2      1      
iter:  14  20:58:40  -7.49  -4.99  -458.103213    2      1      

Converged after 14 iterations.

Dipole moment: (-61.806885, -42.715778, -0.673442) |e|*Ang

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

Kinetic:       +815.657733
Potential:     -770.844184
External:        +0.000000
XC:            -522.513708
Entropy (-ST):   -0.560462
Local:          +19.877177
--------------------------
Free energy:   -458.383444
Extrapolated:  -458.103213

Fermi level: -7.07818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.19506    0.16954
  0   322     -7.18415    0.16503
  0   323     -7.07250    0.10796
  0   324     -6.93011    0.04118

  1   321     -7.19834    0.34169
  1   322     -7.19805    0.34147
  1   323     -7.07226    0.21565
  1   324     -6.59499    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00163    1.33919
  1 Sn   -0.00000    0.00137   -2.22159
  2 Sn   -0.00000    0.01375    1.65177
  3 O    -2.39037   -0.00029   -0.77582
  4 O     2.39037   -0.00029   -0.77582
  5 O     0.00000   -0.01512   -0.16986
  6 O     0.00000   -0.01471    0.13243
  7 Sn    0.00000   -0.00256    0.96074
  8 Sn   -0.00000    0.13654    0.51621
  9 O    -0.91658    0.01610   -0.03949
 10 O     0.91658    0.01610   -0.03949
 11 O    -0.00000    0.01889   -0.57158
 12 O    -0.00000    0.00461    0.00520
 13 Sn    0.00000   -0.00211    0.01663
 14 Sn   -0.00000    0.00187    0.02093
 15 O     0.00081    0.00589   -0.00687
 16 O    -0.00081    0.00589   -0.00687
 17 O    -0.00000    0.00486   -0.01548
 18 O     0.00000   -0.00084   -0.01264
 19 Sn   -0.00000    0.02235    0.05392
 20 Sn   -0.00000    0.02225   -0.01810
 21 O    -0.01687    0.02061    0.01742
 22 O     0.01687    0.02061    0.01742
 23 O    -0.00000    0.01505   -0.01954
 24 O    -0.00000    0.00003    1.29608
 25 Sn    0.00000   -0.00599   -2.17494
 26 Sn    0.00000   -0.00052    1.62690
 27 O    -2.41256   -0.02533   -0.79579
 28 O     2.41256   -0.02533   -0.79579
 29 O    -0.00000    0.00140   -0.23347
 30 O    -0.00000    0.00166    0.15907
 31 Sn   -0.00000    0.02278    0.99244
 32 Sn    0.00000   -0.02213    0.67721
 33 O    -0.95424    0.03104   -0.09472
 34 O     0.95424    0.03104   -0.09472
 35 O    -0.00000    0.00867   -0.57113
 36 O     0.00000   -0.00357   -0.01548
 37 Sn   -0.00000    0.00212    0.00449
 38 Sn   -0.00000    0.02127    0.00078
 39 O     0.00728   -0.00424   -0.00012
 40 O    -0.00728   -0.00424   -0.00012
 41 O     0.00000   -0.01054    0.01888
 42 O     0.00000   -0.00871   -0.00432
 43 Sn    0.00000   -0.00020    0.00836
 44 Sn   -0.00000    0.00289    0.01654
 45 O    -0.03371   -0.00865    0.02219
 46 O     0.03371   -0.00865    0.02219
 47 O     0.00000   -0.00537   -0.00812
 48 O     0.00000   -0.00171    1.34008
 49 Sn   -0.00000    0.00463   -2.17656
 50 Sn    0.00000   -0.01338    1.65025
 51 O    -2.41237    0.02552   -0.79546
 52 O     2.41237    0.02552   -0.79546
 53 O    -0.00000    0.01438   -0.16622
 54 O    -0.00000    0.01238    0.13189
 55 Sn    0.00000   -0.02189    0.99582
 56 Sn    0.00000   -0.10462    0.47101
 57 O    -0.96166   -0.03349   -0.08210
 58 O     0.96166   -0.03349   -0.08210
 59 O    -0.00000    0.01071   -0.58486
 60 O     0.00000   -0.00112   -0.01074
 61 Sn   -0.00000    0.01789    0.00913
 62 Sn    0.00000   -0.01369    0.00718
 63 O    -0.00487   -0.00369    0.00144
 64 O     0.00487   -0.00369    0.00144
 65 O    -0.00000    0.00265    0.01461
 66 O    -0.00000    0.00527   -0.00901
 67 Sn    0.00000   -0.00209    0.02365
 68 Sn   -0.00000    0.01747    0.03454
 69 O     0.02207    0.00676   -0.03217
 70 O    -0.02207    0.00676   -0.03217
 71 O     0.00000   -0.01092   -0.01974
 72 N    -0.00000    0.05515    0.22809
 73 N     0.00000   -0.18930   -0.40603
 74 O    -0.00000    0.06767    0.13034
 75 O     0.00000   -0.05451   -0.04254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.729191   25.140832    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.256927   26.149688    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.788043   27.206066    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.910374   24.460255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:09  -3.06   +inf  -458.122021    3      1      
iter:   2  21:14:20  -3.65  -3.30  -458.107490    4      1      
iter:   3  21:16:31  -4.13  -2.96  -458.105144    4      1      
iter:   4  21:18:43  -4.65  -3.80  -458.103741    3      1      
iter:   5  21:20:54  -4.92  -3.88  -458.103778    3      1      
iter:   6  21:23:05  -5.07  -3.97  -458.104424    3      1      
iter:   7  21:25:16  -5.25  -4.26  -458.104463    3      1      
iter:   8  21:27:27  -5.34  -4.30  -458.104672    3      1      
iter:   9  21:29:31  -6.07  -4.40  -458.104409    2      1      
iter:  10  21:31:43  -6.20  -4.48  -458.104670    3      1      
iter:  11  21:33:55  -6.39  -4.49  -458.104477    3      1      
iter:  12  21:36:06  -6.63  -4.76  -458.104301    2      1      
iter:  13  21:38:17  -7.27  -4.75  -458.104457    2      1      
iter:  14  21:40:29  -7.12  -4.91  -458.104476    2      1      
iter:  15  21:42:40  -7.23  -5.10  -458.104497    2      1      
iter:  16  21:44:52  -7.69  -5.15  -458.104428    2      1      

Converged after 16 iterations.

Dipole moment: (-61.806868, -42.713944, -0.679219) |e|*Ang

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

Kinetic:       +816.062598
Potential:     -771.167379
External:        +0.000000
XC:            -522.595399
Entropy (-ST):   -0.560755
Local:          +19.876129
--------------------------
Free energy:   -458.384805
Extrapolated:  -458.104428

Fermi level: -7.08324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20039    0.16965
  0   322     -7.18898    0.16493
  0   323     -7.07764    0.10800
  0   324     -6.93506    0.04115

  1   321     -7.20341    0.34170
  1   322     -7.20316    0.34150
  1   323     -7.07739    0.21573
  1   324     -6.59998    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33851
  1 Sn   -0.00000    0.00137   -2.22226
  2 Sn   -0.00000    0.01375    1.65038
  3 O    -2.39027   -0.00029   -0.77588
  4 O     2.39027   -0.00029   -0.77588
  5 O     0.00000   -0.01512   -0.16959
  6 O     0.00000   -0.01470    0.13248
  7 Sn    0.00000   -0.00257    0.96079
  8 Sn   -0.00000    0.13653    0.51643
  9 O    -0.91655    0.01611   -0.03961
 10 O     0.91655    0.01611   -0.03961
 11 O    -0.00000    0.01892   -0.57176
 12 O    -0.00000    0.00466    0.00490
 13 Sn    0.00000   -0.00260    0.01708
 14 Sn   -0.00000    0.00175    0.02068
 15 O     0.00072    0.00612   -0.00701
 16 O    -0.00072    0.00612   -0.00701
 17 O    -0.00000    0.00527   -0.01578
 18 O     0.00000   -0.00053   -0.01309
 19 Sn   -0.00000    0.02235    0.05605
 20 Sn   -0.00000    0.02021   -0.01421
 21 O    -0.01562    0.02026    0.01684
 22 O     0.01562    0.02026    0.01684
 23 O    -0.00000    0.01536   -0.01738
 24 O    -0.00000    0.00003    1.29540
 25 Sn    0.00000   -0.00599   -2.17561
 26 Sn    0.00000   -0.00052    1.62551
 27 O    -2.41247   -0.02533   -0.79585
 28 O     2.41247   -0.02533   -0.79585
 29 O    -0.00000    0.00139   -0.23320
 30 O    -0.00000    0.00166    0.15913
 31 Sn   -0.00000    0.02279    0.99248
 32 Sn    0.00000   -0.02212    0.67746
 33 O    -0.95423    0.03105   -0.09484
 34 O     0.95423    0.03105   -0.09484
 35 O    -0.00000    0.00865   -0.57132
 36 O     0.00000   -0.00362   -0.01570
 37 Sn   -0.00000    0.00218    0.00477
 38 Sn   -0.00000    0.02135    0.00093
 39 O     0.00721   -0.00427   -0.00009
 40 O    -0.00721   -0.00427   -0.00009
 41 O     0.00000   -0.01132    0.01862
 42 O     0.00000   -0.00906   -0.00472
 43 Sn    0.00000   -0.00068    0.01180
 44 Sn   -0.00000    0.01143   -0.00259
 45 O    -0.02949   -0.01446    0.01954
 46 O     0.02949   -0.01446    0.01954
 47 O     0.00000   -0.00538   -0.00652
 48 O     0.00000   -0.00172    1.33940
 49 Sn   -0.00000    0.00463   -2.17723
 50 Sn    0.00000   -0.01338    1.64886
 51 O    -2.41227    0.02552   -0.79552
 52 O     2.41227    0.02552   -0.79552
 53 O    -0.00000    0.01438   -0.16596
 54 O    -0.00000    0.01238    0.13194
 55 Sn    0.00000   -0.02190    0.99585
 56 Sn    0.00000   -0.10462    0.47135
 57 O    -0.96163   -0.03350   -0.08222
 58 O     0.96163   -0.03350   -0.08222
 59 O    -0.00000    0.01070   -0.58504
 60 O     0.00000   -0.00113   -0.01113
 61 Sn   -0.00000    0.01829    0.00930
 62 Sn    0.00000   -0.01364    0.00791
 63 O    -0.00495   -0.00387    0.00123
 64 O     0.00495   -0.00387    0.00123
 65 O    -0.00000    0.00288    0.01356
 66 O    -0.00000    0.00542   -0.00952
 67 Sn    0.00000   -0.00219    0.02478
 68 Sn   -0.00000    0.01716    0.03741
 69 O     0.01955    0.00504   -0.02786
 70 O    -0.01955    0.00504   -0.02786
 71 O     0.00000   -0.01090   -0.01749
 72 N     0.00000   -0.10371   -0.05669
 73 N     0.00000   -0.05499   -0.13318
 74 O    -0.00000    0.04655    0.11119
 75 O    -0.00000    0.02121   -0.02519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.727645   25.137961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.257300   26.145822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.788546   27.205056    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.904443   24.459289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:50:45  -3.88   +inf  -458.103360    3      1      
iter:   2  21:52:56  -4.59  -3.59  -458.116275    4      1      
iter:   3  21:55:07  -5.10  -3.46  -458.105858    4      1      
iter:   4  21:57:18  -5.47  -3.85  -458.105825    3      1      
iter:   5  21:59:29  -5.43  -4.07  -458.104778    3      1      
iter:   6  22:01:41  -5.62  -4.37  -458.105760    2      1      
iter:   7  22:03:48  -5.82  -4.20  -458.104637    3      1      
iter:   8  22:05:58  -6.16  -4.65  -458.104837    3      1      
iter:   9  22:08:10  -6.41  -4.69  -458.104617    3      1      
iter:  10  22:10:23  -6.73  -4.79  -458.104761    2      1      
iter:  11  22:12:35  -7.02  -4.94  -458.104714    2      1      
iter:  12  22:14:47  -7.47  -5.01  -458.104685    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806794, -42.714838, -0.680982) |e|*Ang

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

Kinetic:       +815.851377
Potential:     -771.000809
External:        +0.000000
XC:            -522.545022
Entropy (-ST):   -0.560861
Local:          +19.870199
--------------------------
Free energy:   -458.385116
Extrapolated:  -458.104685

Fermi level: -7.08486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20205    0.16966
  0   322     -7.19060    0.16493
  0   323     -7.07931    0.10802
  0   324     -6.93650    0.04108

  1   321     -7.20508    0.34173
  1   322     -7.20483    0.34154
  1   323     -7.07906    0.21578
  1   324     -6.60144    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00165    1.33880
  1 Sn   -0.00000    0.00137   -2.22172
  2 Sn   -0.00000    0.01375    1.65169
  3 O    -2.38991   -0.00029   -0.77513
  4 O     2.38991   -0.00029   -0.77513
  5 O     0.00000   -0.01512   -0.16943
  6 O     0.00000   -0.01470    0.13248
  7 Sn    0.00000   -0.00258    0.96105
  8 Sn   -0.00000    0.13652    0.51656
  9 O    -0.91653    0.01611   -0.03952
 10 O     0.91653    0.01611   -0.03952
 11 O    -0.00000    0.01892   -0.57181
 12 O    -0.00000    0.00465    0.00501
 13 Sn    0.00000   -0.00275    0.01672
 14 Sn   -0.00000    0.00176    0.02021
 15 O     0.00066    0.00616   -0.00713
 16 O    -0.00066    0.00616   -0.00713
 17 O    -0.00000    0.00528   -0.01590
 18 O     0.00000   -0.00061   -0.01375
 19 Sn   -0.00000    0.02172    0.05414
 20 Sn   -0.00000    0.01992   -0.01399
 21 O    -0.01548    0.01974    0.01526
 22 O     0.01548    0.01974    0.01526
 23 O    -0.00000    0.01497   -0.01739
 24 O    -0.00000    0.00003    1.29569
 25 Sn    0.00000   -0.00599   -2.17509
 26 Sn    0.00000   -0.00052    1.62682
 27 O    -2.41211   -0.02533   -0.79511
 28 O     2.41211   -0.02533   -0.79511
 29 O    -0.00000    0.00139   -0.23305
 30 O    -0.00000    0.00165    0.15914
 31 Sn   -0.00000    0.02279    0.99274
 32 Sn    0.00000   -0.02212    0.67760
 33 O    -0.95422    0.03105   -0.09474
 34 O     0.95422    0.03105   -0.09474
 35 O    -0.00000    0.00865   -0.57137
 36 O     0.00000   -0.00364   -0.01567
 37 Sn   -0.00000    0.00224    0.00442
 38 Sn   -0.00000    0.02144    0.00081
 39 O     0.00715   -0.00431   -0.00018
 40 O    -0.00715   -0.00431   -0.00018
 41 O     0.00000   -0.01135    0.01865
 42 O     0.00000   -0.00897   -0.00503
 43 Sn    0.00000   -0.00034    0.00983
 44 Sn   -0.00000    0.01410   -0.01896
 45 O    -0.02583   -0.01745    0.01455
 46 O     0.02583   -0.01745    0.01455
 47 O     0.00000   -0.00429   -0.00724
 48 O     0.00000   -0.00172    1.33969
 49 Sn   -0.00000    0.00463   -2.17671
 50 Sn    0.00000   -0.01338    1.65018
 51 O    -2.41191    0.02553   -0.79477
 52 O     2.41191    0.02553   -0.79477
 53 O    -0.00000    0.01438   -0.16579
 54 O    -0.00000    0.01238    0.13195
 55 Sn    0.00000   -0.02188    0.99610
 56 Sn    0.00000   -0.10461    0.47151
 57 O    -0.96162   -0.03350   -0.08213
 58 O     0.96162   -0.03350   -0.08213
 59 O    -0.00000    0.01071   -0.58511
 60 O     0.00000   -0.00111   -0.01110
 61 Sn   -0.00000    0.01834    0.00919
 62 Sn    0.00000   -0.01373    0.00802
 63 O    -0.00502   -0.00388    0.00113
 64 O     0.00502   -0.00388    0.00113
 65 O    -0.00000    0.00299    0.01357
 66 O    -0.00000    0.00554   -0.00981
 67 Sn    0.00000   -0.00220    0.02284
 68 Sn   -0.00000    0.01674    0.03475
 69 O     0.01787    0.00410   -0.02709
 70 O    -0.01787    0.00410   -0.02709
 71 O     0.00000   -0.01152   -0.01812
 72 N     0.00000   -0.08736   -0.05107
 73 N    -0.00000    0.01935    0.04635
 74 O     0.00000   -0.03892   -0.07036
 75 O     0.00000   -0.01253   -0.00882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.723955   25.135648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.257700   26.142332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.786478   27.203466    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.906673   24.458926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:05  -3.91   +inf  -458.103568    3      1      
iter:   2  22:29:17  -4.62  -3.81  -458.111932    3      1      
iter:   3  22:31:28  -5.10  -3.64  -458.105790    3      1      
iter:   4  22:33:40  -5.35  -4.09  -458.105211    3      1      
iter:   5  22:35:50  -5.35  -4.31  -458.105318    3      1      
iter:   6  22:37:54  -5.59  -4.48  -458.105049    3      1      
iter:   7  22:40:06  -6.06  -4.64  -458.105051    3      1      
iter:   8  22:42:18  -6.21  -4.80  -458.105034    3      1      
iter:   9  22:44:30  -6.49  -4.85  -458.104924    3      1      
iter:  10  22:46:41  -7.10  -4.99  -458.105083    2      1      
iter:  11  22:48:53  -7.28  -4.97  -458.104942    2      1      
iter:  12  22:51:04  -7.71  -5.05  -458.104897    2      1      

Converged after 12 iterations.

Dipole moment: (-61.806775, -42.714883, -0.681698) |e|*Ang

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

Kinetic:       +815.688854
Potential:     -770.878563
External:        +0.000000
XC:            -522.508273
Entropy (-ST):   -0.560977
Local:          +19.873573
--------------------------
Free energy:   -458.385386
Extrapolated:  -458.104897

Fermi level: -7.08566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -7.20300    0.16973
  0   322     -7.19136    0.16491
  0   323     -7.08015    0.10805
  0   324     -6.93716    0.04104

  1   321     -7.20603    0.34186
  1   322     -7.20558    0.34150
  1   323     -7.07990    0.21583
  1   324     -6.60211    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00164    1.33842
  1 Sn   -0.00000    0.00137   -2.22218
  2 Sn   -0.00000    0.01375    1.65094
  3 O    -2.39000   -0.00029   -0.77527
  4 O     2.39000   -0.00029   -0.77527
  5 O     0.00000   -0.01512   -0.16915
  6 O     0.00000   -0.01470    0.13270
  7 Sn    0.00000   -0.00258    0.96092
  8 Sn   -0.00000    0.13652    0.51658
  9 O    -0.91649    0.01611   -0.03951
 10 O     0.91649    0.01611   -0.03951
 11 O    -0.00000    0.01892   -0.57178
 12 O    -0.00000    0.00466    0.00490
 13 Sn    0.00000   -0.00269    0.01704
 14 Sn   -0.00000    0.00173    0.02044
 15 O     0.00067    0.00613   -0.00716
 16 O    -0.00067    0.00613   -0.00716
 17 O    -0.00000    0.00525   -0.01639
 18 O     0.00000   -0.00060   -0.01382
 19 Sn   -0.00000    0.02144    0.05389
 20 Sn   -0.00000    0.02072   -0.01133
 21 O    -0.01487    0.01898    0.01459
 22 O     0.01487    0.01898    0.01459
 23 O    -0.00000    0.01540   -0.01707
 24 O    -0.00000    0.00003    1.29531
 25 Sn    0.00000   -0.00599   -2.17555
 26 Sn    0.00000   -0.00052    1.62608
 27 O    -2.41219   -0.02533   -0.79524
 28 O     2.41219   -0.02533   -0.79524
 29 O    -0.00000    0.00140   -0.23276
 30 O    -0.00000    0.00166    0.15936
 31 Sn   -0.00000    0.02279    0.99261
 32 Sn    0.00000   -0.02212    0.67761
 33 O    -0.95418    0.03105   -0.09473
 34 O     0.95418    0.03105   -0.09473
 35 O    -0.00000    0.00864   -0.57134
 36 O     0.00000   -0.00363   -0.01573
 37 Sn   -0.00000    0.00218    0.00461
 38 Sn   -0.00000    0.02143    0.00087
 39 O     0.00716   -0.00427   -0.00025
 40 O    -0.00716   -0.00427   -0.00025
 41 O     0.00000   -0.01125    0.01828
 42 O     0.00000   -0.00887   -0.00529
 43 Sn    0.00000   -0.00027    0.01060
 44 Sn   -0.00000    0.01149   -0.02274
 45 O    -0.02682   -0.01605    0.01639
 46 O     0.02682   -0.01605    0.01639
 47 O     0.00000   -0.00484   -0.00704
 48 O     0.00000   -0.00172    1.33932
 49 Sn   -0.00000    0.00463   -2.17717
 50 Sn    0.00000   -0.01338    1.64943
 51 O    -2.41200    0.02552   -0.79491
 52 O     2.41200    0.02552   -0.79491
 53 O    -0.00000    0.01438   -0.16551
 54 O    -0.00000    0.01237    0.13217
 55 Sn    0.00000   -0.02189    0.99596
 56 Sn    0.00000   -0.10461    0.47152
 57 O    -0.96158   -0.03351   -0.08212
 58 O     0.96158   -0.03351   -0.08212
 59 O    -0.00000    0.01071   -0.58509
 60 O     0.00000   -0.00112   -0.01121
 61 Sn   -0.00000    0.01838    0.00935
 62 Sn    0.00000   -0.01370    0.00807
 63 O    -0.00501   -0.00387    0.00111
 64 O     0.00501   -0.00387    0.00111
 65 O    -0.00000    0.00285    0.01327
 66 O    -0.00000    0.00536   -0.00986
 67 Sn    0.00000   -0.00181    0.02285
 68 Sn   -0.00000    0.01750    0.03493
 69 O     0.01972    0.00574   -0.02877
 70 O    -0.01972    0.00574   -0.02877
 71 O     0.00000   -0.01143   -0.01826
 72 N    -0.00000    0.02609    0.03108
 73 N     0.00000   -0.01721    0.04206
 74 O     0.00000   -0.05317   -0.14295
 75 O    -0.00000    0.01716   -0.00395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.659941   17.519491    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.011847   18.778391    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.624578   18.925902    ( 0.0000,  0.0000,  0.0000)
  15 O      1.327141    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.474014    0.003926   18.858028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.595870   20.161011    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.605097   21.004080    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.001242   22.458551    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.622948   22.210144    ( 0.0000,  0.0000,  0.0000)
  21 O      4.667703   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  22 O      2.133452   -0.002129   22.455004    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.621882   23.683554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.871290   17.542423    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.273958   18.904924    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.878687   18.938492    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323451    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477704    3.253332   18.885681    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.888333   20.260877    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.883163   21.018355    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.240943   22.439476    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.882834   22.445384    ( 0.0000,  0.0000,  0.0000)
  45 O      4.694845    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  46 O      2.106310    3.199959   22.349938    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.874836   23.672137    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.105844   17.512764    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.477981   18.874565    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.131275   18.926619    ( 0.0000,  0.0000,  0.0000)
  63 O      1.323996    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  64 O      5.477159    6.505428   18.880656    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.154574   20.126125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.146218   21.007855    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.516203   22.453661    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.136903   22.146641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.690660    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  70 O      2.110495    6.570978   22.369233    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.135567   23.696347    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    1.726598   25.133432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.259231   26.142058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    2.777873   27.206370    ( 0.0000,  0.0000,  0.0000)
  75 O      3.400578    4.916831   24.458433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:06  -3.36   +inf  -458.111957    3      1      
iter:   2  23:00:18  -4.07  -3.60  -458.098241    4      1      
iter:   3  23:02:29  -4.54  -3.28  -458.105263    4      1      
iter:   4  23:04:40  -4.80  -4.21  -458.104893    3      1      
iter:   5  23:06:51  -5.02  -4.33  -458.105140    3      1      
iter:   6  23:08:57  -5.66  -4.39  -458.104839    2      1      
iter:   7  23:11:06  -6.09  -4.45  -458.104986    3      1      
iter:   8  23:13:18  -5.90  -4.56  -458.105002    3      1      
iter:   9  23:15:28  -6.52  -4.89  -458.104869    2      1      
iter:  10  23:17:38  -7.07  -4.94  -458.104967    2      1      
iter:  11  23:19:49  -7.05  -4.99  -458.104896    2      1      
