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

User:   hao@node494.cluster
Date:   Fri Dec  3 21:10:23 2021
Arch:   x86_64
Pid:    31345
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Sn as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -4135543.965922

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 153.95 MiB
  Calculator: 1255.98 MiB
    Density: 78.06 MiB
      Arrays: 18.98 MiB
      Localized functions: 51.85 MiB
      Mixer: 7.23 MiB
    Hamiltonian: 16.19 MiB
      Arrays: 12.41 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1161.73 MiB
      Arrays psit_nG: 560.97 MiB
      Eigensolver: 591.18 MiB
      Projections: 1.62 MiB
      Projectors: 7.96 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.177052   26.151934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.982614   27.362979    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.838265   28.489691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:14:42  +1.06   +inf  -530.923489    4      1      
iter:   2  21:18:01  -0.10  -0.88  -509.894067    3      1      
iter:   3  21:21:20  +0.30  -0.94  -454.205191    36     1      
iter:   4  21:24:38  -0.54  -1.32  -454.511946    5      1      
iter:   5  21:27:56  -0.98  -1.35  -454.557497    4      1      
iter:   6  21:31:14  -0.81  -1.40  -456.287920    7      1      
iter:   7  21:34:32  -0.88  -1.67  -455.569223    4      1      
iter:   8  21:37:51  -1.87  -1.90  -455.223446    3      1      
iter:   9  21:41:09  -1.82  -2.01  -455.066718    4      1      
iter:  10  21:44:28  -1.84  -2.10  -454.752180    4      1      
iter:  11  21:47:46  -2.50  -2.47  -454.725367    4      1      
iter:  12  21:51:05  -2.70  -2.53  -454.668099    4      1      
iter:  13  21:54:25  -2.82  -2.56  -454.658111    4      1      
iter:  14  21:57:43  -3.19  -2.67  -454.671443    4      1      
iter:  15  22:01:02  -3.75  -2.71  -454.667618    4      1      
iter:  16  22:04:20  -3.50  -2.75  -454.669125    3      1      
iter:  17  22:07:39  -3.84  -3.19  -454.670691    3      1      
iter:  18  22:10:57  -4.26  -3.34  -454.671669    3      1      
iter:  19  22:14:15  -4.52  -3.50  -454.671511    2      1      
iter:  20  22:17:33  -4.77  -3.61  -454.671438    2      1      
iter:  21  22:20:51  -5.06  -3.74  -454.671460    3      1      
iter:  22  22:24:09  -5.41  -3.81  -454.671910    3      1      
iter:  23  22:27:25  -5.94  -3.99  -454.671809    2      1      
iter:  24  22:30:42  -5.83  -4.02  -454.671620    3      1      
iter:  25  22:33:59  -6.08  -4.13  -454.671732    2      1      
iter:  26  22:37:16  -6.31  -4.30  -454.671695    2      1      
iter:  27  22:40:34  -6.45  -4.43  -454.671696    2      1      
iter:  28  22:43:52  -6.69  -4.63  -454.671689    2      1      
iter:  29  22:47:11  -7.27  -4.72  -454.671674    2      1      
iter:  30  22:50:32  -7.52  -4.78  -454.671677    2      1      

Converged after 30 iterations.

Dipole moment: (-61.880549, -29.772431, 0.154411) |e|*Ang

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

Kinetic:       +802.498229
Potential:     -758.876462
External:        +0.000000
XC:            -517.688292
Entropy (-ST):   -0.120480
Local:          +19.455089
--------------------------
Free energy:   -454.731917
Extrapolated:  -454.671677

Fermi level: -6.35542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.66054    0.21219
  0   319     -6.66002    0.21214
  0   320     -6.38592    0.12792
  0   321     -6.14687    0.02456

  1   318     -6.67705    0.42731
  1   319     -6.66054    0.42437
  1   320     -5.99155    0.01138
  1   321     -5.87668    0.00367



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38241
  1 Sn   -0.00000    0.00704   -2.36203
  2 Sn   -0.00000    0.01064    1.52595
  3 O    -2.38710   -0.00251   -0.73236
  4 O     2.38710   -0.00251   -0.73236
  5 O     0.00000   -0.00890   -0.04347
  6 O     0.00000   -0.00469    0.26875
  7 Sn   -0.00000    0.02725    0.78404
  8 Sn   -0.00000    0.02309    0.35515
  9 O    -0.90516    0.03034   -0.00415
 10 O     0.90516    0.03034   -0.00415
 11 O     0.00000   -0.01645   -0.28214
 12 O     0.00000   -0.00293    0.21015
 13 Sn    0.00000   -0.01230   -0.38372
 14 Sn    0.00000   -0.00323   -0.26302
 15 O     0.05745   -0.00324    0.08384
 16 O    -0.05745   -0.00324    0.08384
 17 O     0.00000   -0.00357    0.48503
 18 O    -0.00000    0.02020    0.00484
 19 Sn    0.00000   -0.01231    0.36555
 20 Sn    0.00000   -0.06551   -2.42062
 21 O    -0.65228    0.79747    0.59430
 22 O     0.65228    0.79747    0.59430
 23 O    -0.00000    0.03663   -0.18218
 24 O    -0.00000    0.00048    1.34642
 25 Sn    0.00000   -0.01758   -2.32292
 26 Sn    0.00000   -0.00323    1.47470
 27 O    -2.40942   -0.02044   -0.75003
 28 O     2.40942   -0.02044   -0.75003
 29 O    -0.00000    0.00722   -0.08051
 30 O    -0.00000    0.01182    0.33441
 31 Sn    0.00000   -0.04102    0.79422
 32 Sn    0.00000   -0.12166    0.13071
 33 O    -0.95962   -0.03534   -0.01321
 34 O     0.95962   -0.03534   -0.01321
 35 O     0.00000   -0.04462   -0.48766
 36 O    -0.00000    0.00601    0.23651
 37 Sn   -0.00000    0.00341   -0.40335
 38 Sn    0.00000   -0.02161   -0.25717
 39 O     0.07144   -0.00238    0.10629
 40 O    -0.07144   -0.00238    0.10629
 41 O     0.00000   -0.10882    0.35809
 42 O     0.00000   -0.12955   -0.03103
 43 Sn    0.00000   -0.00253    0.40000
 44 Sn   -0.00000    0.82334   -0.66528
 45 O    -0.64874   -0.77069    0.66336
 46 O     0.64874   -0.77069    0.66336
 47 O     0.00000   -0.18163   -0.26014
 48 O     0.00000   -0.00253    1.38657
 49 Sn   -0.00000    0.01052   -2.33153
 50 Sn    0.00000   -0.00727    1.51198
 51 O    -2.40916    0.02303   -0.74762
 52 O     2.40916    0.02303   -0.74762
 53 O    -0.00000    0.00078   -0.02745
 54 O     0.00000   -0.00701    0.28608
 55 Sn   -0.00000    0.01512    0.78830
 56 Sn   -0.00000    0.08537    0.13481
 57 O    -0.98916   -0.01409    0.04363
 58 O     0.98916   -0.01409    0.04363
 59 O    -0.00000    0.02289   -0.38335
 60 O     0.00000   -0.02590    0.24358
 61 Sn   -0.00000    0.03011   -0.34824
 62 Sn   -0.00000    0.01511   -0.26159
 63 O     0.05475    0.00676    0.07967
 64 O    -0.05475    0.00676    0.07967
 65 O    -0.00000    0.08413    0.31744
 66 O    -0.00000    0.11347   -0.03012
 67 Sn   -0.00000    0.00062    0.46015
 68 Sn    0.00000   -0.71955   -0.32879
 69 O    -0.15201   -0.06439    0.06636
 70 O     0.15201   -0.06439    0.06636
 71 O    -0.00000    0.15887   -0.25118
 72 O     0.00000   -0.48368    1.94858
 73 N    -0.00000    0.52647   -2.07200
 74 N     0.00000   -0.08361    0.03218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.180266   26.150943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.974097   27.359570    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.841427   28.492790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:00  -3.21   +inf  -454.671727    5      1      
iter:   2  23:28:19  -3.90  -3.48  -454.671596    3      1      
iter:   3  23:31:38  -4.09  -3.64  -454.670518    4      1      
iter:   4  23:34:56  -4.34  -3.87  -454.669007    3      1      
iter:   5  23:38:14  -4.67  -4.10  -454.668720    3      1      
iter:   6  23:41:34  -4.93  -4.22  -454.668832    3      1      
iter:   7  23:44:52  -5.16  -4.25  -454.668403    3      1      
iter:   8  23:48:10  -5.81  -4.41  -454.668420    3      1      
iter:   9  23:51:30  -6.19  -4.47  -454.668519    3      1      
iter:  10  23:54:49  -6.58  -4.74  -454.668494    3      1      
iter:  11  23:58:08  -6.71  -4.88  -454.668496    2      1      
iter:  12  00:01:28  -7.08  -5.07  -454.668485    2      1      
iter:  13  00:04:47  -7.41  -5.21  -454.668482    2      1      

Converged after 13 iterations.

Dipole moment: (-61.880551, -29.785595, 0.149631) |e|*Ang

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

Kinetic:       +801.829248
Potential:     -758.328502
External:        +0.000000
XC:            -517.553570
Entropy (-ST):   -0.120485
Local:          +19.444584
--------------------------
Free energy:   -454.728725
Extrapolated:  -454.668482

Fermi level: -6.35963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.66472    0.21218
  0   319     -6.66419    0.21213
  0   320     -6.39010    0.12791
  0   321     -6.15119    0.02458

  1   318     -6.68121    0.42730
  1   319     -6.66472    0.42437
  1   320     -5.99568    0.01138
  1   321     -5.88112    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38475
  1 Sn   -0.00000    0.00705   -2.36260
  2 Sn   -0.00000    0.01060    1.52572
  3 O    -2.38803   -0.00251   -0.73277
  4 O     2.38803   -0.00251   -0.73277
  5 O     0.00000   -0.00890   -0.04389
  6 O     0.00000   -0.00467    0.26940
  7 Sn   -0.00000    0.02720    0.78363
  8 Sn   -0.00000    0.02305    0.35444
  9 O    -0.90564    0.03032   -0.00435
 10 O     0.90564    0.03032   -0.00435
 11 O     0.00000   -0.01644   -0.28268
 12 O     0.00000   -0.00293    0.21060
 13 Sn    0.00000   -0.01247   -0.38336
 14 Sn    0.00000   -0.00327   -0.26224
 15 O     0.05686   -0.00332    0.08371
 16 O    -0.05686   -0.00332    0.08371
 17 O     0.00000   -0.00356    0.48554
 18 O    -0.00000    0.02032    0.00553
 19 Sn    0.00000   -0.01234    0.36314
 20 Sn    0.00000   -0.06614   -2.42254
 21 O    -0.65259    0.79750    0.59259
 22 O     0.65259    0.79750    0.59259
 23 O    -0.00000    0.03674   -0.18502
 24 O    -0.00000    0.00049    1.34877
 25 Sn    0.00000   -0.01756   -2.32351
 26 Sn    0.00000   -0.00323    1.47449
 27 O    -2.41035   -0.02046   -0.75043
 28 O     2.41035   -0.02046   -0.75043
 29 O    -0.00000    0.00722   -0.08091
 30 O    -0.00000    0.01181    0.33504
 31 Sn    0.00000   -0.04096    0.79381
 32 Sn    0.00000   -0.12166    0.13000
 33 O    -0.96009   -0.03534   -0.01342
 34 O     0.96009   -0.03534   -0.01342
 35 O     0.00000   -0.04465   -0.48825
 36 O    -0.00000    0.00610    0.23729
 37 Sn   -0.00000    0.00359   -0.40304
 38 Sn    0.00000   -0.02171   -0.25635
 39 O     0.07088   -0.00232    0.10615
 40 O    -0.07088   -0.00232    0.10615
 41 O     0.00000   -0.10907    0.35763
 42 O     0.00000   -0.12980   -0.03073
 43 Sn    0.00000   -0.00229    0.39792
 44 Sn   -0.00000    0.82349   -0.66833
 45 O    -0.64931   -0.77073    0.66197
 46 O     0.64931   -0.77073    0.66197
 47 O     0.00000   -0.18154   -0.26316
 48 O     0.00000   -0.00253    1.38890
 49 Sn   -0.00000    0.01048   -2.33211
 50 Sn    0.00000   -0.00723    1.51179
 51 O    -2.41009    0.02305   -0.74802
 52 O     2.41009    0.02305   -0.74802
 53 O    -0.00000    0.00078   -0.02783
 54 O     0.00000   -0.00702    0.28672
 55 Sn   -0.00000    0.01511    0.78783
 56 Sn   -0.00000    0.08542    0.13410
 57 O    -0.98963   -0.01410    0.04342
 58 O     0.98963   -0.01410    0.04342
 59 O    -0.00000    0.02290   -0.38397
 60 O     0.00000   -0.02594    0.24438
 61 Sn   -0.00000    0.03008   -0.34811
 62 Sn   -0.00000    0.01526   -0.26086
 63 O     0.05420    0.00680    0.07946
 64 O    -0.05420    0.00680    0.07946
 65 O    -0.00000    0.08432    0.31689
 66 O    -0.00000    0.11359   -0.02957
 67 Sn   -0.00000    0.00038    0.45864
 68 Sn    0.00000   -0.71943   -0.33172
 69 O    -0.15249   -0.06444    0.06516
 70 O     0.15249   -0.06444    0.06516
 71 O    -0.00000    0.15872   -0.25391
 72 O     0.00000   -0.58075    1.92387
 73 N    -0.00000    0.58076   -1.50271
 74 N     0.00000   -0.11815   -0.54088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.182966   26.150796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.965167   27.358267    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.844721   28.492511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:27  -3.36   +inf  -454.661681    3      1      
iter:   2  00:26:47  -4.06  -4.22  -454.661997    2      1      
iter:   3  00:30:07  -4.37  -4.30  -454.662080    2      1      
iter:   4  00:33:26  -4.71  -4.44  -454.661772    3      1      
iter:   5  00:36:44  -5.07  -4.52  -454.661742    2      1      
iter:   6  00:40:03  -5.34  -4.58  -454.661963    3      1      
iter:   7  00:43:22  -5.70  -4.88  -454.661894    2      1      
iter:   8  00:46:41  -6.07  -5.08  -454.661915    1      1      
iter:   9  00:49:59  -6.38  -5.07  -454.661920    2      1      
iter:  10  00:53:18  -6.71  -5.20  -454.661921    2      1      
iter:  11  00:56:37  -7.01  -5.50  -454.661947    2      1      
iter:  12  00:59:57  -7.31  -5.58  -454.661936    2      1      
iter:  13  01:03:16  -7.67  -5.85  -454.661943    2      1      

Converged after 13 iterations.

Dipole moment: (-61.880579, -29.795146, 0.151143) |e|*Ang

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

Kinetic:       +801.812973
Potential:     -758.312024
External:        +0.000000
XC:            -517.547478
Entropy (-ST):   -0.120448
Local:          +19.444809
--------------------------
Free energy:   -454.722167
Extrapolated:  -454.661943

Fermi level: -6.35830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.66344    0.21219
  0   319     -6.66293    0.21214
  0   320     -6.38871    0.12788
  0   321     -6.14976    0.02456

  1   318     -6.67994    0.42731
  1   319     -6.66346    0.42438
  1   320     -5.99428    0.01137
  1   321     -5.87966    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38409
  1 Sn   -0.00000    0.00705   -2.36293
  2 Sn   -0.00000    0.01060    1.52500
  3 O    -2.38809   -0.00251   -0.73334
  4 O     2.38809   -0.00251   -0.73334
  5 O     0.00000   -0.00890   -0.04412
  6 O     0.00000   -0.00467    0.26921
  7 Sn   -0.00000    0.02721    0.78371
  8 Sn   -0.00000    0.02305    0.35452
  9 O    -0.90571    0.03033   -0.00444
 10 O     0.90571    0.03033   -0.00444
 11 O     0.00000   -0.01644   -0.28263
 12 O     0.00000   -0.00294    0.21075
 13 Sn    0.00000   -0.01242   -0.38370
 14 Sn    0.00000   -0.00328   -0.26252
 15 O     0.05681   -0.00331    0.08385
 16 O    -0.05681   -0.00331    0.08385
 17 O     0.00000   -0.00354    0.48540
 18 O    -0.00000    0.02036    0.00584
 19 Sn    0.00000   -0.01217    0.36502
 20 Sn    0.00000   -0.06639   -2.42096
 21 O    -0.65255    0.79733    0.59425
 22 O     0.65255    0.79733    0.59425
 23 O    -0.00000    0.03671   -0.18312
 24 O    -0.00000    0.00048    1.34810
 25 Sn    0.00000   -0.01757   -2.32383
 26 Sn    0.00000   -0.00323    1.47375
 27 O    -2.41040   -0.02046   -0.75100
 28 O     2.41040   -0.02046   -0.75100
 29 O    -0.00000    0.00722   -0.08112
 30 O    -0.00000    0.01181    0.33485
 31 Sn    0.00000   -0.04096    0.79388
 32 Sn    0.00000   -0.12166    0.13006
 33 O    -0.96017   -0.03535   -0.01350
 34 O     0.96017   -0.03535   -0.01350
 35 O     0.00000   -0.04466   -0.48820
 36 O    -0.00000    0.00608    0.23740
 37 Sn   -0.00000    0.00351   -0.40340
 38 Sn    0.00000   -0.02171   -0.25685
 39 O     0.07085   -0.00234    0.10630
 40 O    -0.07085   -0.00234    0.10630
 41 O     0.00000   -0.10902    0.35774
 42 O     0.00000   -0.12980   -0.03067
 43 Sn    0.00000   -0.00263    0.40021
 44 Sn   -0.00000    0.82341   -0.66511
 45 O    -0.64945   -0.77071    0.66403
 46 O     0.64945   -0.77071    0.66403
 47 O     0.00000   -0.18166   -0.26093
 48 O     0.00000   -0.00252    1.38824
 49 Sn   -0.00000    0.01049   -2.33243
 50 Sn    0.00000   -0.00722    1.51105
 51 O    -2.41014    0.02305   -0.74859
 52 O     2.41014    0.02305   -0.74859
 53 O    -0.00000    0.00078   -0.02803
 54 O     0.00000   -0.00702    0.28653
 55 Sn   -0.00000    0.01511    0.78792
 56 Sn   -0.00000    0.08542    0.13417
 57 O    -0.98969   -0.01410    0.04335
 58 O     0.98969   -0.01410    0.04335
 59 O    -0.00000    0.02290   -0.38392
 60 O     0.00000   -0.02593    0.24448
 61 Sn   -0.00000    0.03011   -0.34827
 62 Sn   -0.00000    0.01525   -0.26128
 63 O     0.05417    0.00680    0.07962
 64 O    -0.05417    0.00680    0.07962
 65 O    -0.00000    0.08424    0.31698
 66 O    -0.00000    0.11355   -0.02929
 67 Sn   -0.00000    0.00051    0.46057
 68 Sn    0.00000   -0.71916   -0.32920
 69 O    -0.15274   -0.06436    0.06705
 70 O     0.15274   -0.06436    0.06705
 71 O    -0.00000    0.15897   -0.25159
 72 O     0.00000   -0.67355    1.94574
 73 N    -0.00000    0.80343   -1.56775
 74 N     0.00000   -0.21945   -0.49630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.185353   26.150464    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.953500   27.360206    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.848682   28.487561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:43  -3.11   +inf  -454.657656    4      1      
iter:   2  01:23:01  -3.82  -3.38  -454.651739    4      1      
iter:   3  01:26:20  -3.80  -3.53  -454.645467    4      1      
iter:   4  01:29:38  -4.30  -3.83  -454.645484    3      1      
iter:   5  01:32:57  -4.54  -3.96  -454.644217    4      1      
iter:   6  01:36:14  -4.96  -4.05  -454.643435    3      1      
iter:   7  01:39:31  -5.10  -4.10  -454.643627    3      1      
iter:   8  01:42:49  -5.37  -4.33  -454.643759    3      1      
iter:   9  01:46:07  -5.96  -4.39  -454.643710    3      1      
iter:  10  01:49:25  -6.27  -4.47  -454.643608    2      1      
iter:  11  01:52:43  -6.36  -4.82  -454.643613    2      1      
iter:  12  01:56:02  -6.85  -4.91  -454.643602    2      1      
iter:  13  01:59:22  -7.32  -5.05  -454.643593    2      1      
iter:  14  02:02:42  -7.38  -5.09  -454.643564    2      1      
iter:  15  02:06:01  -7.92  -5.26  -454.643566    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880601, -29.803488, 0.164993) |e|*Ang

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

Kinetic:       +802.619150
Potential:     -758.943297
External:        +0.000000
XC:            -517.705508
Entropy (-ST):   -0.120369
Local:          +19.446274
--------------------------
Free energy:   -454.703751
Extrapolated:  -454.643566

Fermi level: -6.34651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65180    0.21220
  0   319     -6.65129    0.21215
  0   320     -6.37688    0.12785
  0   321     -6.13755    0.02447

  1   318     -6.66832    0.42734
  1   319     -6.65180    0.42440
  1   320     -5.98258    0.01138
  1   321     -5.86713    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38316
  1 Sn   -0.00000    0.00705   -2.36296
  2 Sn   -0.00000    0.01060    1.52519
  3 O    -2.38759   -0.00251   -0.73312
  4 O     2.38759   -0.00251   -0.73312
  5 O     0.00000   -0.00891   -0.04407
  6 O     0.00000   -0.00467    0.26905
  7 Sn   -0.00000    0.02721    0.78402
  8 Sn   -0.00000    0.02304    0.35496
  9 O    -0.90573    0.03033   -0.00456
 10 O     0.90573    0.03033   -0.00456
 11 O     0.00000   -0.01643   -0.28289
 12 O     0.00000   -0.00293    0.21053
 13 Sn    0.00000   -0.01235   -0.38341
 14 Sn    0.00000   -0.00330   -0.26199
 15 O     0.05680   -0.00335    0.08373
 16 O    -0.05680   -0.00335    0.08373
 17 O     0.00000   -0.00345    0.48472
 18 O    -0.00000    0.02045    0.00469
 19 Sn    0.00000   -0.01136    0.36739
 20 Sn    0.00000   -0.06793   -2.41841
 21 O    -0.65242    0.79714    0.59425
 22 O     0.65242    0.79714    0.59425
 23 O    -0.00000    0.03671   -0.18214
 24 O    -0.00000    0.00048    1.34717
 25 Sn    0.00000   -0.01757   -2.32385
 26 Sn    0.00000   -0.00323    1.47394
 27 O    -2.40990   -0.02046   -0.75078
 28 O     2.40990   -0.02046   -0.75078
 29 O    -0.00000    0.00722   -0.08107
 30 O    -0.00000    0.01181    0.33469
 31 Sn    0.00000   -0.04097    0.79420
 32 Sn    0.00000   -0.12166    0.13047
 33 O    -0.96019   -0.03535   -0.01362
 34 O     0.96019   -0.03535   -0.01362
 35 O     0.00000   -0.04465   -0.48846
 36 O    -0.00000    0.00610    0.23721
 37 Sn   -0.00000    0.00337   -0.40319
 38 Sn    0.00000   -0.02176   -0.25661
 39 O     0.07085   -0.00227    0.10621
 40 O    -0.07085   -0.00227    0.10621
 41 O     0.00000   -0.10895    0.35745
 42 O     0.00000   -0.12973   -0.03122
 43 Sn    0.00000   -0.00350    0.40204
 44 Sn   -0.00000    0.82287   -0.66400
 45 O    -0.64938   -0.77056    0.66422
 46 O     0.64938   -0.77056    0.66422
 47 O     0.00000   -0.18127   -0.25892
 48 O     0.00000   -0.00252    1.38731
 49 Sn   -0.00000    0.01049   -2.33245
 50 Sn    0.00000   -0.00722    1.51124
 51 O    -2.40965    0.02304   -0.74837
 52 O     2.40965    0.02304   -0.74837
 53 O    -0.00000    0.00078   -0.02798
 54 O     0.00000   -0.00702    0.28637
 55 Sn   -0.00000    0.01511    0.78823
 56 Sn   -0.00000    0.08542    0.13459
 57 O    -0.98972   -0.01410    0.04323
 58 O     0.98972   -0.01410    0.04323
 59 O    -0.00000    0.02289   -0.38419
 60 O     0.00000   -0.02595    0.24426
 61 Sn   -0.00000    0.03017   -0.34800
 62 Sn   -0.00000    0.01533   -0.26099
 63 O     0.05413    0.00678    0.07957
 64 O    -0.05413    0.00678    0.07957
 65 O    -0.00000    0.08406    0.31653
 66 O    -0.00000    0.11336   -0.02994
 67 Sn   -0.00000    0.00061    0.46144
 68 Sn    0.00000   -0.71769   -0.32727
 69 O    -0.15272   -0.06434    0.06774
 70 O     0.15272   -0.06434    0.06774
 71 O    -0.00000    0.15864   -0.24922
 72 O     0.00000   -0.79416    2.12583
 73 N    -0.00000    1.04718   -2.65357
 74 N     0.00000   -0.38027    0.41908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.193438   26.145301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.916825   27.360290    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.860161   28.482313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:39  -2.24   +inf  -454.582133    3      1      
iter:   2  02:27:58  -2.94  -3.33  -454.574742    3      1      
iter:   3  02:31:17  -3.02  -3.48  -454.563692    3      1      
iter:   4  02:34:36  -3.63  -3.65  -454.561360    3      1      
iter:   5  02:37:55  -3.89  -3.77  -454.559669    3      1      
iter:   6  02:41:13  -4.09  -3.87  -454.559876    3      1      
iter:   7  02:44:30  -4.58  -4.14  -454.559646    2      1      
iter:   8  02:47:49  -5.03  -4.44  -454.559675    2      1      
iter:   9  02:51:08  -5.44  -4.33  -454.559831    2      1      
iter:  10  02:54:26  -5.63  -4.48  -454.559754    3      1      
iter:  11  02:57:45  -6.04  -4.86  -454.559731    2      1      
iter:  12  03:01:03  -6.30  -4.94  -454.559681    2      1      
iter:  13  03:04:22  -6.72  -5.14  -454.559673    2      1      
iter:  14  03:07:41  -7.04  -5.21  -454.559686    2      1      
iter:  15  03:10:57  -7.24  -5.31  -454.559696    2      1      
iter:  16  03:14:12  -7.68  -5.47  -454.559697    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880550, -29.868860, 0.201664) |e|*Ang

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

Kinetic:       +802.901699
Potential:     -759.160403
External:        +0.000000
XC:            -517.687851
Entropy (-ST):   -0.120112
Local:          +19.446914
--------------------------
Free energy:   -454.619753
Extrapolated:  -454.559697

Fermi level: -6.31635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.62198    0.21223
  0   319     -6.62146    0.21218
  0   320     -6.34644    0.12770
  0   321     -6.10649    0.02427

  1   318     -6.63848    0.42739
  1   319     -6.62198    0.42447
  1   320     -5.95218    0.01135
  1   321     -5.83558    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38297
  1 Sn   -0.00000    0.00705   -2.36272
  2 Sn   -0.00000    0.01060    1.52468
  3 O    -2.38820   -0.00250   -0.73390
  4 O     2.38820   -0.00250   -0.73390
  5 O     0.00000   -0.00890   -0.04460
  6 O     0.00000   -0.00467    0.26866
  7 Sn   -0.00000    0.02722    0.78425
  8 Sn   -0.00000    0.02303    0.35540
  9 O    -0.90574    0.03033   -0.00484
 10 O     0.90574    0.03033   -0.00484
 11 O     0.00000   -0.01642   -0.28328
 12 O     0.00000   -0.00291    0.21002
 13 Sn    0.00000   -0.01235   -0.38270
 14 Sn    0.00000   -0.00339   -0.26118
 15 O     0.05685   -0.00351    0.08330
 16 O    -0.05685   -0.00351    0.08330
 17 O     0.00000   -0.00325    0.48397
 18 O    -0.00000    0.02069    0.00375
 19 Sn    0.00000   -0.01023    0.36728
 20 Sn    0.00000   -0.07180   -2.41406
 21 O    -0.65207    0.79647    0.59195
 22 O     0.65207    0.79647    0.59195
 23 O    -0.00000    0.03730   -0.18534
 24 O    -0.00000    0.00048    1.34699
 25 Sn    0.00000   -0.01757   -2.32363
 26 Sn    0.00000   -0.00323    1.47343
 27 O    -2.41051   -0.02046   -0.75156
 28 O     2.41051   -0.02046   -0.75156
 29 O    -0.00000    0.00722   -0.08160
 30 O    -0.00000    0.01181    0.33432
 31 Sn    0.00000   -0.04099    0.79443
 32 Sn    0.00000   -0.12166    0.13086
 33 O    -0.96020   -0.03534   -0.01388
 34 O     0.96020   -0.03534   -0.01388
 35 O     0.00000   -0.04463   -0.48882
 36 O    -0.00000    0.00614    0.23679
 37 Sn   -0.00000    0.00319   -0.40273
 38 Sn    0.00000   -0.02184   -0.25636
 39 O     0.07092   -0.00206    0.10585
 40 O    -0.07092   -0.00206    0.10585
 41 O     0.00000   -0.10876    0.35733
 42 O     0.00000   -0.12960   -0.03044
 43 Sn    0.00000   -0.00498    0.40232
 44 Sn   -0.00000    0.82201   -0.66453
 45 O    -0.64993   -0.77012    0.66399
 46 O     0.64993   -0.77012    0.66399
 47 O     0.00000   -0.17989   -0.25938
 48 O     0.00000   -0.00251    1.38713
 49 Sn   -0.00000    0.01049   -2.33223
 50 Sn    0.00000   -0.00722    1.51073
 51 O    -2.41025    0.02305   -0.74915
 52 O     2.41025    0.02305   -0.74915
 53 O    -0.00000    0.00078   -0.02851
 54 O     0.00000   -0.00702    0.28600
 55 Sn   -0.00000    0.01512    0.78845
 56 Sn   -0.00000    0.08543    0.13502
 57 O    -0.98972   -0.01411    0.04296
 58 O     0.98972   -0.01411    0.04296
 59 O    -0.00000    0.02286   -0.38455
 60 O     0.00000   -0.02600    0.24373
 61 Sn   -0.00000    0.03034   -0.34749
 62 Sn   -0.00000    0.01549   -0.26052
 63 O     0.05408    0.00673    0.07933
 64 O    -0.05408    0.00673    0.07933
 65 O    -0.00000    0.08361    0.31608
 66 O    -0.00000    0.11293   -0.02890
 67 Sn   -0.00000    0.00096    0.45976
 68 Sn    0.00000   -0.71449   -0.32712
 69 O    -0.15289   -0.06447    0.06810
 70 O     0.15289   -0.06447    0.06810
 71 O    -0.00000    0.15690   -0.24968
 72 O     0.00000   -1.15139    2.65375
 73 N    -0.00000    1.73947   -4.20591
 74 N     0.00000   -0.70216    1.48475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.201922   26.133524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.877081   27.355769    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.871724   28.486631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:23  -2.12   +inf  -454.518208    33     1      
iter:   2  03:23:42  -2.85  -2.83  -454.496330    4      1      
iter:   3  03:27:01  -3.16  -3.04  -454.480405    4      1      
iter:   4  03:30:20  -3.13  -3.18  -454.456806    4      1      
iter:   5  03:33:38  -3.38  -3.45  -454.445783    4      1      
iter:   6  03:36:56  -3.73  -3.61  -454.445290    4      1      
iter:   7  03:40:15  -4.27  -3.63  -454.445583    3      1      
iter:   8  03:43:34  -4.38  -3.76  -454.443457    4      1      
iter:   9  03:46:52  -4.92  -3.93  -454.443143    3      1      
iter:  10  03:50:10  -5.20  -3.94  -454.443081    3      1      
iter:  11  03:53:29  -5.50  -4.09  -454.443065    3      1      
iter:  12  03:56:48  -5.78  -4.28  -454.443065    3      1      
iter:  13  04:00:07  -5.99  -4.44  -454.443118    3      1      
iter:  14  04:03:27  -6.31  -4.64  -454.443191    3      1      
iter:  15  04:06:46  -6.89  -4.76  -454.443185    2      1      
iter:  16  04:10:02  -7.25  -4.88  -454.443165    2      1      
iter:  17  04:13:19  -7.66  -5.08  -454.443177    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880503, -29.986449, 0.230126) |e|*Ang

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

Kinetic:       +800.724459
Potential:     -757.446785
External:        +0.000000
XC:            -517.103719
Entropy (-ST):   -0.119967
Local:          +19.442851
--------------------------
Free energy:   -454.503161
Extrapolated:  -454.443177

Fermi level: -6.29254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.59841    0.21226
  0   319     -6.59789    0.21221
  0   320     -6.32245    0.12761
  0   321     -6.08203    0.02413

  1   318     -6.61492    0.42743
  1   319     -6.59840    0.42451
  1   320     -5.92838    0.01135
  1   321     -5.81079    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38358
  1 Sn   -0.00000    0.00705   -2.36150
  2 Sn   -0.00000    0.01059    1.52707
  3 O    -2.38803   -0.00251   -0.73327
  4 O     2.38803   -0.00251   -0.73327
  5 O     0.00000   -0.00889   -0.04464
  6 O     0.00000   -0.00466    0.26872
  7 Sn   -0.00000    0.02723    0.78482
  8 Sn   -0.00000    0.02302    0.35605
  9 O    -0.90574    0.03033   -0.00477
 10 O     0.90574    0.03033   -0.00477
 11 O     0.00000   -0.01639   -0.28347
 12 O     0.00000   -0.00288    0.20959
 13 Sn    0.00000   -0.01247   -0.38217
 14 Sn    0.00000   -0.00348   -0.26056
 15 O     0.05690   -0.00366    0.08272
 16 O    -0.05690   -0.00366    0.08272
 17 O     0.00000   -0.00300    0.48346
 18 O    -0.00000    0.02103    0.00304
 19 Sn    0.00000   -0.00842    0.36423
 20 Sn    0.00000   -0.07673   -2.41140
 21 O    -0.65229    0.79695    0.58773
 22 O     0.65229    0.79695    0.58773
 23 O    -0.00000    0.03859   -0.19394
 24 O    -0.00000    0.00048    1.34760
 25 Sn    0.00000   -0.01757   -2.32242
 26 Sn    0.00000   -0.00324    1.47583
 27 O    -2.41034   -0.02046   -0.75092
 28 O     2.41034   -0.02046   -0.75092
 29 O    -0.00000    0.00722   -0.08163
 30 O    -0.00000    0.01181    0.33438
 31 Sn    0.00000   -0.04101    0.79498
 32 Sn    0.00000   -0.12167    0.13149
 33 O    -0.96022   -0.03534   -0.01381
 34 O     0.96022   -0.03534   -0.01381
 35 O     0.00000   -0.04462   -0.48900
 36 O    -0.00000    0.00615    0.23653
 37 Sn   -0.00000    0.00310   -0.40249
 38 Sn    0.00000   -0.02199   -0.25621
 39 O     0.07100   -0.00186    0.10533
 40 O    -0.07100   -0.00186    0.10533
 41 O     0.00000   -0.10868    0.35704
 42 O     0.00000   -0.12963   -0.02995
 43 Sn    0.00000   -0.00690    0.39972
 44 Sn   -0.00000    0.82157   -0.66835
 45 O    -0.65146   -0.77055    0.66243
 46 O     0.65146   -0.77055    0.66243
 47 O     0.00000   -0.17883   -0.26441
 48 O     0.00000   -0.00251    1.38773
 49 Sn   -0.00000    0.01049   -2.33102
 50 Sn    0.00000   -0.00722    1.51312
 51 O    -2.41009    0.02305   -0.74851
 52 O     2.41009    0.02305   -0.74851
 53 O    -0.00000    0.00077   -0.02854
 54 O     0.00000   -0.00702    0.28605
 55 Sn   -0.00000    0.01512    0.78898
 56 Sn   -0.00000    0.08545    0.13569
 57 O    -0.98973   -0.01411    0.04303
 58 O     0.98973   -0.01411    0.04303
 59 O    -0.00000    0.02282   -0.38475
 60 O     0.00000   -0.02604    0.24336
 61 Sn   -0.00000    0.03055   -0.34750
 62 Sn   -0.00000    0.01572   -0.26005
 63 O     0.05403    0.00668    0.07885
 64 O    -0.05403    0.00668    0.07885
 65 O    -0.00000    0.08321    0.31533
 66 O    -0.00000    0.11257   -0.02839
 67 Sn   -0.00000    0.00105    0.45576
 68 Sn    0.00000   -0.71123   -0.32960
 69 O    -0.15339   -0.06504    0.06648
 70 O     0.15339   -0.06504    0.06648
 71 O    -0.00000    0.15487   -0.25459
 72 O     0.00000   -1.61540    3.27823
 73 N    -0.00000    2.50309   -4.08989
 74 N     0.00000   -0.82008    0.69216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.199110   26.121724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.873478   27.357177    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.873264   28.490873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:27  -3.13   +inf  -454.415102    6      1      
iter:   2  04:22:47  -4.03  -3.09  -454.408449    4      1      
iter:   3  04:26:06  -4.09  -3.29  -454.402122    4      1      
iter:   4  04:29:24  -3.97  -3.50  -454.395908    4      1      
iter:   5  04:32:43  -4.21  -3.76  -454.392583    4      1      
iter:   6  04:36:01  -4.44  -3.92  -454.393067    4      1      
iter:   7  04:39:20  -5.12  -3.96  -454.392474    3      1      
iter:   8  04:42:38  -5.30  -4.14  -454.391938    3      1      
iter:   9  04:45:56  -5.89  -4.22  -454.391958    3      1      
iter:  10  04:49:15  -5.93  -4.26  -454.391920    3      1      
iter:  11  04:52:34  -6.40  -4.55  -454.391922    3      1      
iter:  12  04:55:53  -6.73  -4.66  -454.391943    3      1      
iter:  13  04:59:12  -6.95  -4.77  -454.391948    3      1      
iter:  14  05:02:32  -7.32  -4.89  -454.391930    2      1      
iter:  15  05:05:50  -7.83  -5.01  -454.391929    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880418, -30.006862, 0.254919) |e|*Ang

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

Kinetic:       +799.433181
Potential:     -756.439264
External:        +0.000000
XC:            -516.763659
Entropy (-ST):   -0.119919
Local:          +19.437772
--------------------------
Free energy:   -454.451889
Extrapolated:  -454.391929

Fermi level: -6.27210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.57813    0.21227
  0   319     -6.57762    0.21222
  0   320     -6.30190    0.12754
  0   321     -6.06137    0.02408

  1   318     -6.59463    0.42746
  1   319     -6.57814    0.42455
  1   320     -5.90790    0.01135
  1   321     -5.79013    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38308
  1 Sn   -0.00000    0.00705   -2.36072
  2 Sn   -0.00000    0.01060    1.52809
  3 O    -2.38798   -0.00251   -0.73333
  4 O     2.38798   -0.00251   -0.73333
  5 O     0.00000   -0.00890   -0.04494
  6 O     0.00000   -0.00467    0.26845
  7 Sn   -0.00000    0.02723    0.78498
  8 Sn   -0.00000    0.02302    0.35617
  9 O    -0.90571    0.03033   -0.00483
 10 O     0.90571    0.03033   -0.00483
 11 O     0.00000   -0.01639   -0.28368
 12 O     0.00000   -0.00288    0.20946
 13 Sn    0.00000   -0.01251   -0.38150
 14 Sn    0.00000   -0.00353   -0.25994
 15 O     0.05696   -0.00366    0.08282
 16 O    -0.05696   -0.00366    0.08282
 17 O     0.00000   -0.00291    0.48352
 18 O    -0.00000    0.02109    0.00239
 19 Sn    0.00000   -0.00786    0.36555
 20 Sn    0.00000   -0.07811   -2.40956
 21 O    -0.65216    0.79734    0.58708
 22 O     0.65216    0.79734    0.58708
 23 O    -0.00000    0.03874   -0.19164
 24 O    -0.00000    0.00048    1.34711
 25 Sn    0.00000   -0.01757   -2.32163
 26 Sn    0.00000   -0.00323    1.47683
 27 O    -2.41030   -0.02046   -0.75098
 28 O     2.41030   -0.02046   -0.75098
 29 O    -0.00000    0.00722   -0.08194
 30 O    -0.00000    0.01181    0.33412
 31 Sn    0.00000   -0.04101    0.79512
 32 Sn    0.00000   -0.12166    0.13160
 33 O    -0.96018   -0.03532   -0.01387
 34 O     0.96018   -0.03532   -0.01387
 35 O     0.00000   -0.04462   -0.48918
 36 O    -0.00000    0.00619    0.23642
 37 Sn   -0.00000    0.00306   -0.40192
 38 Sn    0.00000   -0.02201   -0.25577
 39 O     0.07103   -0.00181    0.10545
 40 O    -0.07103   -0.00181    0.10545
 41 O     0.00000   -0.10875    0.35711
 42 O     0.00000   -0.12957   -0.03021
 43 Sn    0.00000   -0.00752    0.39949
 44 Sn   -0.00000    0.82129   -0.66960
 45 O    -0.65119   -0.77073    0.66148
 46 O     0.65119   -0.77073    0.66148
 47 O     0.00000   -0.17866   -0.26227
 48 O     0.00000   -0.00253    1.38725
 49 Sn   -0.00000    0.01049   -2.33023
 50 Sn    0.00000   -0.00722    1.51413
 51 O    -2.41004    0.02304   -0.74857
 52 O     2.41004    0.02304   -0.74857
 53 O    -0.00000    0.00077   -0.02886
 54 O     0.00000   -0.00702    0.28578
 55 Sn   -0.00000    0.01513    0.78912
 56 Sn   -0.00000    0.08545    0.13582
 57 O    -0.98971   -0.01412    0.04298
 58 O     0.98971   -0.01412    0.04298
 59 O    -0.00000    0.02281   -0.38494
 60 O     0.00000   -0.02608    0.24323
 61 Sn   -0.00000    0.03062   -0.34707
 62 Sn   -0.00000    0.01580   -0.25958
 63 O     0.05405    0.00663    0.07894
 64 O    -0.05405    0.00663    0.07894
 65 O    -0.00000    0.08320    0.31518
 66 O    -0.00000    0.11244   -0.02912
 67 Sn   -0.00000    0.00116    0.45478
 68 Sn    0.00000   -0.70980   -0.32883
 69 O    -0.15287   -0.06517    0.06570
 70 O     0.15287   -0.06517    0.06570
 71 O    -0.00000    0.15452   -0.25224
 72 O     0.00000   -1.72214    3.80632
 73 N    -0.00000    2.55416   -4.21738
 74 N     0.00000   -0.79586    0.30806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.191491   26.112638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.892133   27.357264    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.868880   28.500142    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:30:58  -2.68   +inf  -454.434994    6      1      
iter:   2  05:34:17  -3.40  -3.12  -454.430010    4      1      
iter:   3  05:37:36  -3.65  -3.29  -454.423986    4      1      
iter:   4  05:40:54  -3.74  -3.48  -454.417912    4      1      
iter:   5  05:44:11  -3.98  -3.73  -454.414407    4      1      
iter:   6  05:47:29  -4.15  -3.87  -454.414905    4      1      
iter:   7  05:50:49  -4.69  -3.86  -454.413791    3      1      
iter:   8  05:54:07  -4.91  -4.06  -454.413199    3      1      
iter:   9  05:57:27  -5.50  -4.14  -454.413296    3      1      
iter:  10  06:00:47  -5.76  -4.19  -454.413271    3      1      
iter:  11  06:04:07  -5.90  -4.48  -454.413349    2      1      
iter:  12  06:07:28  -6.11  -4.69  -454.413352    2      1      
iter:  13  06:10:48  -6.78  -4.78  -454.413314    3      1      
iter:  14  06:14:05  -6.89  -4.85  -454.413352    3      1      
iter:  15  06:17:22  -7.39  -5.06  -454.413361    2      1      
iter:  16  06:20:39  -7.94  -5.12  -454.413358    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880505, -29.960564, 0.245518) |e|*Ang

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

Kinetic:       +797.829632
Potential:     -755.205058
External:        +0.000000
XC:            -516.416837
Entropy (-ST):   -0.119977
Local:          +19.438893
--------------------------
Free energy:   -454.473347
Extrapolated:  -454.413358

Fermi level: -6.27986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.58591    0.21227
  0   319     -6.58539    0.21222
  0   320     -6.30966    0.12754
  0   321     -6.06926    0.02411

  1   318     -6.60240    0.42746
  1   319     -6.58591    0.42455
  1   320     -5.91571    0.01135
  1   321     -5.79823    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38354
  1 Sn   -0.00000    0.00705   -2.36116
  2 Sn   -0.00000    0.01060    1.52756
  3 O    -2.38822   -0.00251   -0.73370
  4 O     2.38822   -0.00251   -0.73370
  5 O     0.00000   -0.00889   -0.04510
  6 O     0.00000   -0.00467    0.26832
  7 Sn   -0.00000    0.02723    0.78483
  8 Sn   -0.00000    0.02302    0.35600
  9 O    -0.90572    0.03033   -0.00493
 10 O     0.90572    0.03033   -0.00493
 11 O     0.00000   -0.01639   -0.28372
 12 O     0.00000   -0.00288    0.20941
 13 Sn    0.00000   -0.01253   -0.38138
 14 Sn    0.00000   -0.00352   -0.25964
 15 O     0.05698   -0.00364    0.08285
 16 O    -0.05698   -0.00364    0.08285
 17 O     0.00000   -0.00297    0.48368
 18 O    -0.00000    0.02099    0.00260
 19 Sn    0.00000   -0.00841    0.36657
 20 Sn    0.00000   -0.07613   -2.41359
 21 O    -0.65242    0.79741    0.58816
 22 O     0.65242    0.79741    0.58816
 23 O    -0.00000    0.03855   -0.19240
 24 O    -0.00000    0.00048    1.34756
 25 Sn    0.00000   -0.01757   -2.32208
 26 Sn    0.00000   -0.00324    1.47631
 27 O    -2.41053   -0.02046   -0.75136
 28 O     2.41053   -0.02046   -0.75136
 29 O    -0.00000    0.00722   -0.08210
 30 O    -0.00000    0.01181    0.33398
 31 Sn    0.00000   -0.04101    0.79498
 32 Sn    0.00000   -0.12167    0.13144
 33 O    -0.96020   -0.03533   -0.01397
 34 O     0.96020   -0.03533   -0.01397
 35 O     0.00000   -0.04462   -0.48924
 36 O    -0.00000    0.00617    0.23632
 37 Sn   -0.00000    0.00314   -0.40168
 38 Sn    0.00000   -0.02198   -0.25531
 39 O     0.07103   -0.00185    0.10545
 40 O    -0.07103   -0.00185    0.10545
 41 O     0.00000   -0.10880    0.35699
 42 O     0.00000   -0.12964   -0.03019
 43 Sn    0.00000   -0.00716    0.40009
 44 Sn   -0.00000    0.82184   -0.66880
 45 O    -0.65098   -0.77066    0.66169
 46 O     0.65098   -0.77066    0.66169
 47 O     0.00000   -0.17900   -0.26343
 48 O     0.00000   -0.00252    1.38770
 49 Sn   -0.00000    0.01048   -2.33068
 50 Sn    0.00000   -0.00722    1.51361
 51 O    -2.41027    0.02305   -0.74895
 52 O     2.41027    0.02305   -0.74895
 53 O    -0.00000    0.00077   -0.02901
 54 O     0.00000   -0.00702    0.28565
 55 Sn   -0.00000    0.01513    0.78898
 56 Sn   -0.00000    0.08545    0.13565
 57 O    -0.98972   -0.01412    0.04288
 58 O     0.98972   -0.01412    0.04288
 59 O    -0.00000    0.02283   -0.38499
 60 O     0.00000   -0.02606    0.24317
 61 Sn   -0.00000    0.03056   -0.34683
 62 Sn   -0.00000    0.01575   -0.25913
 63 O     0.05408    0.00664    0.07893
 64 O    -0.05408    0.00664    0.07893
 65 O    -0.00000    0.08334    0.31519
 66 O    -0.00000    0.11264   -0.02923
 67 Sn   -0.00000    0.00134    0.45617
 68 Sn    0.00000   -0.71116   -0.32795
 69 O    -0.15298   -0.06510    0.06581
 70 O     0.15298   -0.06510    0.06581
 71 O    -0.00000    0.15492   -0.25406
 72 O     0.00000   -1.59620    4.11788
 73 N    -0.00000    2.16970   -3.32467
 74 N     0.00000   -0.60519   -0.87420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.188673   26.105987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.891835   27.360215    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.870751   28.500818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:32:33  -3.64   +inf  -454.381668    4      1      
iter:   2  06:35:51  -4.44  -3.47  -454.380192    3      1      
iter:   3  06:39:11  -4.35  -3.65  -454.378378    3      1      
iter:   4  06:42:31  -4.73  -3.91  -454.377015    3      1      
iter:   5  06:45:50  -4.99  -4.11  -454.376678    3      1      
iter:   6  06:49:08  -5.00  -4.26  -454.376833    3      1      
iter:   7  06:52:29  -5.28  -4.31  -454.376551    3      1      
iter:   8  06:55:49  -6.02  -4.53  -454.376593    2      1      
iter:   9  06:59:07  -6.53  -4.60  -454.376650    2      1      
iter:  10  07:02:27  -6.73  -4.80  -454.376647    2      1      
iter:  11  07:05:46  -6.98  -5.01  -454.376627    2      1      
iter:  12  07:09:04  -7.47  -5.16  -454.376638    2      1      

Converged after 12 iterations.

Dipole moment: (-61.880489, -29.955516, 0.263676) |e|*Ang

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

Kinetic:       +797.576436
Potential:     -755.006210
External:        +0.000000
XC:            -516.323950
Entropy (-ST):   -0.119929
Local:          +19.437050
--------------------------
Free energy:   -454.436602
Extrapolated:  -454.376638

Fermi level: -6.26474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.57094    0.21229
  0   319     -6.57042    0.21224
  0   320     -6.29441    0.12748
  0   321     -6.05393    0.02407

  1   318     -6.58742    0.42748
  1   319     -6.57095    0.42458
  1   320     -5.90051    0.01134
  1   321     -5.78290    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38263
  1 Sn   -0.00000    0.00705   -2.36083
  2 Sn   -0.00000    0.01060    1.52799
  3 O    -2.38806   -0.00251   -0.73416
  4 O     2.38806   -0.00251   -0.73416
  5 O     0.00000   -0.00890   -0.04568
  6 O     0.00000   -0.00467    0.26785
  7 Sn   -0.00000    0.02722    0.78507
  8 Sn   -0.00000    0.02302    0.35615
  9 O    -0.90581    0.03033   -0.00510
 10 O     0.90581    0.03033   -0.00510
 11 O     0.00000   -0.01640   -0.28384
 12 O     0.00000   -0.00288    0.20957
 13 Sn    0.00000   -0.01246   -0.38154
 14 Sn    0.00000   -0.00355   -0.25948
 15 O     0.05692   -0.00363    0.08297
 16 O    -0.05692   -0.00363    0.08297
 17 O     0.00000   -0.00290    0.48363
 18 O    -0.00000    0.02106    0.00211
 19 Sn    0.00000   -0.00804    0.36939
 20 Sn    0.00000   -0.07682   -2.41282
 21 O    -0.65164    0.79717    0.58798
 22 O     0.65164    0.79717    0.58798
 23 O    -0.00000    0.03894   -0.18903
 24 O    -0.00000    0.00048    1.34664
 25 Sn    0.00000   -0.01757   -2.32174
 26 Sn    0.00000   -0.00323    1.47673
 27 O    -2.41037   -0.02046   -0.75182
 28 O     2.41037   -0.02046   -0.75182
 29 O    -0.00000    0.00722   -0.08269
 30 O    -0.00000    0.01181    0.33350
 31 Sn    0.00000   -0.04101    0.79521
 32 Sn    0.00000   -0.12167    0.13157
 33 O    -0.96028   -0.03532   -0.01414
 34 O     0.96028   -0.03532   -0.01414
 35 O     0.00000   -0.04462   -0.48936
 36 O    -0.00000    0.00618    0.23647
 37 Sn   -0.00000    0.00303   -0.40193
 38 Sn    0.00000   -0.02201   -0.25544
 39 O     0.07096   -0.00182    0.10561
 40 O    -0.07096   -0.00182    0.10561
 41 O     0.00000   -0.10877    0.35717
 42 O     0.00000   -0.12953   -0.03042
 43 Sn    0.00000   -0.00779    0.40221
 44 Sn   -0.00000    0.82163   -0.66714
 45 O    -0.65039   -0.77035    0.66202
 46 O     0.65039   -0.77035    0.66202
 47 O     0.00000   -0.17902   -0.25972
 48 O     0.00000   -0.00252    1.38678
 49 Sn   -0.00000    0.01049   -2.33033
 50 Sn    0.00000   -0.00723    1.51404
 51 O    -2.41012    0.02305   -0.74941
 52 O     2.41012    0.02305   -0.74941
 53 O    -0.00000    0.00077   -0.02961
 54 O     0.00000   -0.00702    0.28518
 55 Sn   -0.00000    0.01513    0.78922
 56 Sn   -0.00000    0.08545    0.13579
 57 O    -0.98980   -0.01412    0.04271
 58 O     0.98980   -0.01412    0.04271
 59 O    -0.00000    0.02282   -0.38511
 60 O     0.00000   -0.02607    0.24328
 61 Sn   -0.00000    0.03060   -0.34698
 62 Sn   -0.00000    0.01581   -0.25916
 63 O     0.05400    0.00660    0.07908
 64 O    -0.05400    0.00660    0.07908
 65 O    -0.00000    0.08325    0.31524
 66 O    -0.00000    0.11245   -0.02965
 67 Sn   -0.00000    0.00158    0.45746
 68 Sn    0.00000   -0.71025   -0.32534
 69 O    -0.15257   -0.06516    0.06646
 70 O     0.15257   -0.06516    0.06646
 71 O    -0.00000    0.15460   -0.25049
 72 O     0.00000   -1.64995    4.44176
 73 N    -0.00000    2.21726   -3.84432
 74 N     0.00000   -0.61394   -0.64789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.180044   26.075250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.875968   27.372286    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.883445   28.502467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:28:23  -2.24   +inf  -454.289346    6      1      
iter:   2  07:31:41  -2.99  -2.76  -454.224758    4      1      
iter:   3  07:34:58  -3.02  -2.96  -454.169256    3      1      
iter:   4  07:38:17  -3.18  -3.21  -454.149822    3      1      
iter:   5  07:41:35  -3.61  -3.39  -454.135613    4      1      
iter:   6  07:44:52  -3.60  -3.49  -454.136090    4      1      
iter:   7  07:48:11  -4.34  -3.62  -454.135064    3      1      
iter:   8  07:51:30  -4.44  -3.76  -454.133970    3      1      
iter:   9  07:54:48  -5.04  -3.91  -454.134026    3      1      
iter:  10  07:58:08  -5.23  -3.97  -454.134117    2      1      
iter:  11  08:01:28  -5.55  -4.21  -454.133991    2      1      
iter:  12  08:04:46  -5.93  -4.42  -454.134074    3      1      
iter:  13  08:08:06  -6.44  -4.50  -454.134102    3      1      
iter:  14  08:11:25  -6.57  -4.60  -454.134013    3      1      
iter:  15  08:14:45  -6.98  -4.79  -454.134037    2      1      
iter:  16  08:18:03  -7.31  -4.94  -454.134042    2      1      
iter:  17  08:21:21  -7.39  -5.12  -454.134050    2      1      
iter:  18  08:24:39  -7.76  -5.15  -454.134050    2      1      

Converged after 18 iterations.

Dipole moment: (-61.880472, -29.972868, 0.339585) |e|*Ang

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

Kinetic:       +796.793582
Potential:     -754.404334
External:        +0.000000
XC:            -515.900348
Entropy (-ST):   -0.119693
Local:          +19.436897
--------------------------
Free energy:   -454.193896
Extrapolated:  -454.134050

Fermi level: -6.20145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.50846    0.21236
  0   319     -6.50794    0.21232
  0   320     -6.23066    0.12722
  0   321     -5.98904    0.02373

  1   318     -6.52496    0.42762
  1   319     -6.50845    0.42473
  1   320     -5.83746    0.01137
  1   321     -5.71765    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38053
  1 Sn   -0.00000    0.00705   -2.36041
  2 Sn   -0.00000    0.01059    1.52805
  3 O    -2.38767   -0.00251   -0.73491
  4 O     2.38767   -0.00251   -0.73491
  5 O     0.00000   -0.00890   -0.04644
  6 O     0.00000   -0.00466    0.26705
  7 Sn   -0.00000    0.02725    0.78663
  8 Sn   -0.00000    0.02300    0.35838
  9 O    -0.90584    0.03033   -0.00560
 10 O     0.90584    0.03033   -0.00560
 11 O     0.00000   -0.01636   -0.28493
 12 O     0.00000   -0.00283    0.20819
 13 Sn    0.00000   -0.01243   -0.37948
 14 Sn    0.00000   -0.00374   -0.25716
 15 O     0.05707   -0.00382    0.08212
 16 O    -0.05707   -0.00382    0.08212
 17 O     0.00000   -0.00242    0.48117
 18 O    -0.00000    0.02154   -0.00011
 19 Sn    0.00000   -0.00569    0.37429
 20 Sn    0.00000   -0.08179   -2.40380
 21 O    -0.65207    0.79712    0.58665
 22 O     0.65207    0.79712    0.58665
 23 O    -0.00000    0.04108   -0.19475
 24 O    -0.00000    0.00048    1.34454
 25 Sn    0.00000   -0.01758   -2.32133
 26 Sn    0.00000   -0.00323    1.47680
 27 O    -2.40999   -0.02046   -0.75256
 28 O     2.40999   -0.02046   -0.75256
 29 O    -0.00000    0.00722   -0.08344
 30 O    -0.00000    0.01181    0.33273
 31 Sn    0.00000   -0.04104    0.79676
 32 Sn    0.00000   -0.12168    0.13369
 33 O    -0.96033   -0.03531   -0.01462
 34 O     0.96033   -0.03531   -0.01462
 35 O     0.00000   -0.04459   -0.49040
 36 O    -0.00000    0.00623    0.23523
 37 Sn   -0.00000    0.00267   -0.40027
 38 Sn    0.00000   -0.02219   -0.25442
 39 O     0.07106   -0.00145    0.10490
 40 O    -0.07106   -0.00145    0.10490
 41 O     0.00000   -0.10852    0.35576
 42 O     0.00000   -0.12950   -0.02976
 43 Sn    0.00000   -0.01139    0.40540
 44 Sn   -0.00000    0.82028   -0.66287
 45 O    -0.65229   -0.76998    0.66414
 46 O     0.65229   -0.76998    0.66414
 47 O     0.00000   -0.17751   -0.25860
 48 O     0.00000   -0.00253    1.38468
 49 Sn   -0.00000    0.01049   -2.32993
 50 Sn    0.00000   -0.00722    1.51410
 51 O    -2.40973    0.02304   -0.75015
 52 O     2.40973    0.02304   -0.75015
 53 O    -0.00000    0.00078   -0.03035
 54 O     0.00000   -0.00702    0.28439
 55 Sn   -0.00000    0.01514    0.79073
 56 Sn   -0.00000    0.08547    0.13797
 57 O    -0.98983   -0.01414    0.04221
 58 O     0.98983   -0.01414    0.04221
 59 O    -0.00000    0.02277   -0.38617
 60 O     0.00000   -0.02617    0.24188
 61 Sn   -0.00000    0.03091   -0.34513
 62 Sn   -0.00000    0.01618   -0.25760
 63 O     0.05394    0.00644    0.07854
 64 O    -0.05394    0.00644    0.07854
 65 O    -0.00000    0.08249    0.31316
 66 O    -0.00000    0.11189   -0.02985
 67 Sn   -0.00000    0.00280    0.45857
 68 Sn    0.00000   -0.70480   -0.31714
 69 O    -0.15361   -0.06586    0.06894
 70 O     0.15361   -0.06586    0.06894
 71 O    -0.00000    0.15126   -0.25113
 72 O     0.00000   -1.88664    5.45710
 73 N    -0.00000    2.52574   -5.76251
 74 N     0.00000   -0.67347    0.34136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.180086   26.078303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.879589   27.372784    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.883625   28.501235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:26  -4.08   +inf  -454.159918    4      1      
iter:   2  08:37:46  -4.93  -3.63  -454.157809    3      1      
iter:   3  08:41:04  -4.97  -3.82  -454.156800    3      1      
iter:   4  08:44:23  -4.88  -4.01  -454.156727    3      1      
iter:   5  08:47:41  -5.12  -4.28  -454.156255    3      1      
iter:   6  08:50:58  -5.51  -4.49  -454.156037    3      1      
iter:   7  08:54:17  -6.14  -4.48  -454.156142    3      1      
iter:   8  08:57:35  -6.30  -4.68  -454.156075    3      1      
iter:   9  09:00:54  -6.64  -4.74  -454.155990    3      1      
iter:  10  09:04:12  -7.08  -4.89  -454.156029    2      1      
iter:  11  09:07:30  -7.33  -5.08  -454.156036    3      1      
iter:  12  09:10:49  -7.67  -5.21  -454.156033    2      1      

Converged after 12 iterations.

Dipole moment: (-61.880527, -29.951795, 0.334494) |e|*Ang

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

Kinetic:       +797.198500
Potential:     -754.724174
External:        +0.000000
XC:            -516.009726
Entropy (-ST):   -0.119704
Local:          +19.439218
--------------------------
Free energy:   -454.215885
Extrapolated:  -454.156033

Fermi level: -6.20533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.51224    0.21236
  0   319     -6.51174    0.21231
  0   320     -6.23458    0.12725
  0   321     -5.99306    0.02376

  1   318     -6.52875    0.42760
  1   319     -6.51224    0.42471
  1   320     -5.84131    0.01137
  1   321     -5.72165    0.00350



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38039
  1 Sn   -0.00000    0.00705   -2.36022
  2 Sn   -0.00000    0.01060    1.52888
  3 O    -2.38752   -0.00251   -0.73482
  4 O     2.38752   -0.00251   -0.73482
  5 O     0.00000   -0.00890   -0.04666
  6 O     0.00000   -0.00467    0.26673
  7 Sn   -0.00000    0.02724    0.78663
  8 Sn   -0.00000    0.02300    0.35822
  9 O    -0.90590    0.03034   -0.00566
 10 O     0.90590    0.03034   -0.00566
 11 O     0.00000   -0.01636   -0.28489
 12 O     0.00000   -0.00284    0.20854
 13 Sn    0.00000   -0.01242   -0.37974
 14 Sn    0.00000   -0.00374   -0.25705
 15 O     0.05696   -0.00377    0.08259
 16 O    -0.05696   -0.00377    0.08259
 17 O     0.00000   -0.00248    0.48218
 18 O    -0.00000    0.02148    0.00067
 19 Sn    0.00000   -0.00533    0.37475
 20 Sn    0.00000   -0.08115   -2.40877
 21 O    -0.65190    0.79736    0.58797
 22 O     0.65190    0.79736    0.58797
 23 O    -0.00000    0.04073   -0.19112
 24 O    -0.00000    0.00047    1.34438
 25 Sn    0.00000   -0.01758   -2.32112
 26 Sn    0.00000   -0.00325    1.47761
 27 O    -2.40983   -0.02046   -0.75248
 28 O     2.40983   -0.02046   -0.75248
 29 O    -0.00000    0.00722   -0.08363
 30 O    -0.00000    0.01181    0.33240
 31 Sn    0.00000   -0.04104    0.79676
 32 Sn    0.00000   -0.12167    0.13353
 33 O    -0.96038   -0.03532   -0.01469
 34 O     0.96038   -0.03532   -0.01469
 35 O     0.00000   -0.04460   -0.49037
 36 O    -0.00000    0.00623    0.23554
 37 Sn   -0.00000    0.00268   -0.40049
 38 Sn    0.00000   -0.02219   -0.25444
 39 O     0.07097   -0.00153    0.10534
 40 O    -0.07097   -0.00153    0.10534
 41 O     0.00000   -0.10857    0.35651
 42 O     0.00000   -0.12947   -0.02962
 43 Sn    0.00000   -0.01182    0.40576
 44 Sn   -0.00000    0.82020   -0.66395
 45 O    -0.65180   -0.77029    0.66476
 46 O     0.65180   -0.77029    0.66476
 47 O     0.00000   -0.17799   -0.25644
 48 O     0.00000   -0.00251    1.38451
 49 Sn   -0.00000    0.01049   -2.32973
 50 Sn    0.00000   -0.00721    1.51491
 51 O    -2.40957    0.02304   -0.75006
 52 O     2.40957    0.02304   -0.75006
 53 O    -0.00000    0.00077   -0.03053
 54 O     0.00000   -0.00702    0.28407
 55 Sn   -0.00000    0.01514    0.79075
 56 Sn   -0.00000    0.08547    0.13782
 57 O    -0.98988   -0.01414    0.04215
 58 O     0.98988   -0.01414    0.04215
 59 O    -0.00000    0.02277   -0.38614
 60 O     0.00000   -0.02616    0.24221
 61 Sn   -0.00000    0.03089   -0.34538
 62 Sn   -0.00000    0.01617   -0.25761
 63 O     0.05386    0.00646    0.07892
 64 O    -0.05386    0.00646    0.07892
 65 O    -0.00000    0.08261    0.31396
 66 O    -0.00000    0.11194   -0.02960
 67 Sn   -0.00000    0.00290    0.45864
 68 Sn    0.00000   -0.70502   -0.31861
 69 O    -0.15327   -0.06572    0.06943
 70 O     0.15327   -0.06572    0.06943
 71 O    -0.00000    0.15205   -0.24861
 72 O     0.00000   -1.85213    5.37703
 73 N    -0.00000    2.48690   -5.91505
 74 N     0.00000   -0.66337    0.54779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.179080   26.059324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.863825   27.374001    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.899499   28.509962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:36:15  -2.43   +inf  -454.083410    32     1      
iter:   2  09:39:37  -3.18  -2.80  -454.054774    4      1      
iter:   3  09:42:57  -3.45  -3.01  -454.036066    4      1      
iter:   4  09:46:16  -3.27  -3.16  -454.008514    4      1      
iter:   5  09:49:34  -3.53  -3.45  -453.998164    4      1      
iter:   6  09:52:53  -3.94  -3.68  -453.997324    4      1      
iter:   7  09:56:12  -4.51  -3.69  -453.997160    4      1      
iter:   8  09:59:31  -4.58  -3.79  -453.994727    4      1      
iter:   9  10:02:51  -5.17  -3.95  -453.994408    3      1      
iter:  10  10:06:10  -5.49  -3.98  -453.994276    3      1      
iter:  11  10:09:30  -5.49  -4.04  -453.994217    3      1      
iter:  12  10:12:49  -5.68  -4.39  -453.994166    3      1      
iter:  13  10:16:09  -6.12  -4.49  -453.994111    3      1      
iter:  14  10:19:29  -6.60  -4.60  -453.994190    3      1      
iter:  15  10:22:47  -6.90  -4.70  -453.994177    2      1      
iter:  16  10:26:06  -7.22  -4.92  -453.994156    2      1      
iter:  17  10:29:22  -7.85  -5.03  -453.994147    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880385, -29.970774, 0.365612) |e|*Ang

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

Kinetic:       +795.118224
Potential:     -753.083339
External:        +0.000000
XC:            -515.402311
Entropy (-ST):   -0.119781
Local:          +19.433170
--------------------------
Free energy:   -454.054037
Extrapolated:  -453.994147

Fermi level: -6.17977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.48687    0.21237
  0   319     -6.48635    0.21232
  0   320     -6.20891    0.12719
  0   321     -5.96742    0.02374

  1   318     -6.50338    0.42763
  1   319     -6.48685    0.42474
  1   320     -5.81600    0.01139
  1   321     -5.69651    0.00351



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38128
  1 Sn   -0.00000    0.00705   -2.35877
  2 Sn   -0.00000    0.01059    1.53087
  3 O    -2.38768   -0.00251   -0.73397
  4 O     2.38768   -0.00251   -0.73397
  5 O     0.00000   -0.00889   -0.04657
  6 O     0.00000   -0.00466    0.26668
  7 Sn   -0.00000    0.02725    0.78723
  8 Sn   -0.00000    0.02299    0.35913
  9 O    -0.90582    0.03033   -0.00579
 10 O     0.90582    0.03033   -0.00579
 11 O     0.00000   -0.01633   -0.28556
 12 O     0.00000   -0.00280    0.20749
 13 Sn    0.00000   -0.01257   -0.37867
 14 Sn    0.00000   -0.00384   -0.25609
 15 O     0.05713   -0.00386    0.08150
 16 O    -0.05713   -0.00386    0.08150
 17 O     0.00000   -0.00222    0.48104
 18 O    -0.00000    0.02178   -0.00062
 19 Sn    0.00000   -0.00449    0.37113
 20 Sn    0.00000   -0.08522   -2.40623
 21 O    -0.65142    0.79723    0.58143
 22 O     0.65142    0.79723    0.58143
 23 O    -0.00000    0.04236   -0.20050
 24 O    -0.00000    0.00048    1.34531
 25 Sn    0.00000   -0.01757   -2.31969
 26 Sn    0.00000   -0.00324    1.47962
 27 O    -2.41000   -0.02046   -0.75162
 28 O     2.41000   -0.02046   -0.75162
 29 O    -0.00000    0.00722   -0.08357
 30 O    -0.00000    0.01181    0.33236
 31 Sn    0.00000   -0.04106    0.79734
 32 Sn    0.00000   -0.12167    0.13442
 33 O    -0.96031   -0.03531   -0.01481
 34 O     0.96031   -0.03531   -0.01481
 35 O     0.00000   -0.04458   -0.49100
 36 O    -0.00000    0.00625    0.23463
 37 Sn   -0.00000    0.00266   -0.39973
 38 Sn    0.00000   -0.02225   -0.25380
 39 O     0.07111   -0.00133    0.10433
 40 O    -0.07111   -0.00133    0.10433
 41 O     0.00000   -0.10856    0.35551
 42 O     0.00000   -0.12944   -0.02973
 43 Sn    0.00000   -0.01297    0.40155
 44 Sn   -0.00000    0.82015   -0.66898
 45 O    -0.65238   -0.76980    0.66069
 46 O     0.65238   -0.76980    0.66069
 47 O     0.00000   -0.17693   -0.26277
 48 O     0.00000   -0.00253    1.38543
 49 Sn   -0.00000    0.01049   -2.32829
 50 Sn    0.00000   -0.00721    1.51691
 51 O    -2.40974    0.02305   -0.74921
 52 O     2.40974    0.02305   -0.74921
 53 O    -0.00000    0.00077   -0.03048
 54 O     0.00000   -0.00703    0.28402
 55 Sn   -0.00000    0.01515    0.79132
 56 Sn   -0.00000    0.08547    0.13873
 57 O    -0.98982   -0.01414    0.04203
 58 O     0.98982   -0.01414    0.04203
 59 O    -0.00000    0.02273   -0.38679
 60 O     0.00000   -0.02621    0.24121
 61 Sn   -0.00000    0.03105   -0.34479
 62 Sn   -0.00000    0.01633   -0.25671
 63 O     0.05394    0.00636    0.07795
 64 O    -0.05394    0.00636    0.07795
 65 O    -0.00000    0.08230    0.31256
 66 O    -0.00000    0.11157   -0.03015
 67 Sn   -0.00000    0.00323    0.45372
 68 Sn    0.00000   -0.70229   -0.32072
 69 O    -0.15332   -0.06635    0.06563
 70 O     0.15332   -0.06635    0.06563
 71 O    -0.00000    0.14948   -0.25605
 72 O     0.00000   -2.02675    5.77254
 73 N    -0.00000    2.65855   -5.34451
 74 N     0.00000   -0.72897   -0.45760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.173169   26.025497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.840713   27.384281    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.924617   28.516956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:29  -2.04   +inf  -453.844939    33     1      
iter:   2  10:38:49  -2.77  -2.62  -453.773842    4      1      
iter:   3  10:42:08  -3.04  -2.85  -453.732409    3      1      
iter:   4  10:45:27  -2.95  -3.00  -453.679344    4      1      
iter:   5  10:48:46  -3.22  -3.30  -453.666294    4      1      
iter:   6  10:52:04  -3.60  -3.50  -453.663463    4      1      
iter:   7  10:55:23  -3.91  -3.49  -453.656430    4      1      
iter:   8  10:58:42  -4.20  -3.67  -453.657723    4      1      
iter:   9  11:02:02  -4.94  -3.78  -453.657144    3      1      
iter:  10  11:05:21  -5.20  -3.92  -453.656886    3      1      
iter:  11  11:08:41  -5.31  -4.06  -453.656769    3      1      
iter:  12  11:12:01  -5.49  -4.26  -453.656604    3      1      
iter:  13  11:15:19  -6.10  -4.42  -453.656666    3      1      
iter:  14  11:18:35  -6.32  -4.48  -453.656753    3      1      
iter:  15  11:21:51  -6.63  -4.66  -453.656707    3      1      
iter:  16  11:25:08  -7.10  -4.82  -453.656706    2      1      
iter:  17  11:28:24  -7.52  -4.88  -453.656705    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880271, -29.998980, 0.430239) |e|*Ang

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

Kinetic:       +793.672228
Potential:     -751.930598
External:        +0.000000
XC:            -514.769043
Entropy (-ST):   -0.119971
Local:          +19.430693
--------------------------
Free energy:   -453.716690
Extrapolated:  -453.656705

Fermi level: -6.12605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.43372    0.21243
  0   319     -6.43317    0.21238
  0   320     -6.15469    0.12691
  0   321     -5.91356    0.02371

  1   318     -6.45019    0.42772
  1   319     -6.43371    0.42485
  1   320     -5.76260    0.01143
  1   321     -5.64457    0.00357



Forces in eV/Ang:
  0 O    -0.00000    0.00207    1.38115
  1 Sn   -0.00000    0.00706   -2.35692
  2 Sn   -0.00000    0.01059    1.53399
  3 O    -2.38812   -0.00252   -0.73437
  4 O     2.38812   -0.00252   -0.73437
  5 O     0.00000   -0.00888   -0.04752
  6 O     0.00000   -0.00466    0.26589
  7 Sn   -0.00000    0.02726    0.78863
  8 Sn   -0.00000    0.02297    0.36045
  9 O    -0.90585    0.03033   -0.00595
 10 O     0.90585    0.03033   -0.00595
 11 O     0.00000   -0.01629   -0.28637
 12 O     0.00000   -0.00275    0.20645
 13 Sn    0.00000   -0.01269   -0.37653
 14 Sn    0.00000   -0.00409   -0.25328
 15 O     0.05722   -0.00404    0.08065
 16 O    -0.05722   -0.00404    0.08065
 17 O     0.00000   -0.00168    0.47923
 18 O    -0.00000    0.02234   -0.00355
 19 Sn    0.00000   -0.00245    0.37220
 20 Sn    0.00000   -0.09235   -2.40599
 21 O    -0.64970    0.79626    0.57461
 22 O     0.64970    0.79626    0.57461
 23 O    -0.00000    0.04495   -0.20685
 24 O    -0.00000    0.00050    1.34520
 25 Sn    0.00000   -0.01757   -2.31785
 26 Sn    0.00000   -0.00322    1.48277
 27 O    -2.41043   -0.02045   -0.75202
 28 O     2.41043   -0.02045   -0.75202
 29 O    -0.00000    0.00722   -0.08458
 30 O    -0.00000    0.01181    0.33158
 31 Sn    0.00000   -0.04108    0.79870
 32 Sn    0.00000   -0.12167    0.13565
 33 O    -0.96035   -0.03529   -0.01495
 34 O     0.96035   -0.03529   -0.01495
 35 O     0.00000   -0.04457   -0.49178
 36 O    -0.00000    0.00630    0.23379
 37 Sn   -0.00000    0.00239   -0.39809
 38 Sn    0.00000   -0.02238   -0.25207
 39 O     0.07116   -0.00098    0.10363
 40 O    -0.07116   -0.00098    0.10363
 41 O     0.00000   -0.10844    0.35434
 42 O     0.00000   -0.12930   -0.02994
 43 Sn    0.00000   -0.01626    0.40053
 44 Sn   -0.00000    0.81955   -0.67278
 45 O    -0.65227   -0.76836    0.65765
 46 O     0.65227   -0.76836    0.65765
 47 O     0.00000   -0.17544   -0.26376
 48 O     0.00000   -0.00252    1.38530
 49 Sn   -0.00000    0.01048   -2.32641
 50 Sn    0.00000   -0.00722    1.52007
 51 O    -2.41018    0.02305   -0.74963
 52 O     2.41018    0.02305   -0.74963
 53 O    -0.00000    0.00076   -0.03151
 54 O     0.00000   -0.00703    0.28323
 55 Sn   -0.00000    0.01516    0.79268
 56 Sn   -0.00000    0.08549    0.14005
 57 O    -0.98986   -0.01415    0.04188
 58 O     0.98986   -0.01415    0.04188
 59 O    -0.00000    0.02268   -0.38759
 60 O     0.00000   -0.02630    0.24016
 61 Sn   -0.00000    0.03141   -0.34330
 62 Sn   -0.00000    0.01668   -0.25427
 63 O     0.05385    0.00618    0.07734
 64 O    -0.05385    0.00618    0.07734
 65 O    -0.00000    0.08160    0.31048
 66 O    -0.00000    0.11081   -0.03112
 67 Sn   -0.00000    0.00448    0.45063
 68 Sn    0.00000   -0.69628   -0.31917
 69 O    -0.15292   -0.06722    0.06369
 70 O     0.15292   -0.06722    0.06369
 71 O    -0.00000    0.14569   -0.25856
 72 O     0.00000   -2.13744    6.26030
 73 N    -0.00000    2.94870   -5.81149
 74 N     0.00000   -0.85842   -0.49897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.166196   25.986110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.816525   27.397094    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.953425   28.524881    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:38:29  -1.95   +inf  -453.540874    34     1      
iter:   2  11:41:48  -2.44  -2.39  -453.429631    5      1      
iter:   3  11:45:08  -2.99  -2.67  -453.340142    4      1      
iter:   4  11:48:26  -2.93  -2.85  -453.277850    4      1      
iter:   5  11:51:45  -3.08  -3.20  -453.256488    3      1      
iter:   6  11:55:04  -3.54  -3.33  -453.254359    4      1      
iter:   7  11:58:23  -3.76  -3.40  -453.245445    3      1      
iter:   8  12:01:41  -4.03  -3.47  -453.247667    4      1      
iter:   9  12:04:59  -4.35  -3.66  -453.245893    3      1      
iter:  10  12:08:18  -4.72  -3.92  -453.245255    3      1      
iter:  11  12:11:37  -5.38  -3.98  -453.245472    2      1      
iter:  12  12:14:57  -5.62  -4.15  -453.245278    3      1      
iter:  13  12:18:17  -5.76  -4.32  -453.245269    2      1      
iter:  14  12:21:36  -6.27  -4.61  -453.245329    2      1      
iter:  15  12:24:56  -6.57  -4.67  -453.245351    3      1      
iter:  16  12:28:14  -6.89  -4.97  -453.245349    2      1      
iter:  17  12:31:30  -7.59  -5.04  -453.245331    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880213, -30.044403, 0.492283) |e|*Ang

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

Kinetic:       +792.324346
Potential:     -750.830837
External:        +0.000000
XC:            -514.104676
Entropy (-ST):   -0.121060
Local:          +19.426365
--------------------------
Free energy:   -453.305861
Extrapolated:  -453.245331

Fermi level: -6.07458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.38255    0.21245
  0   319     -6.38209    0.21241
  0   320     -6.10252    0.12653
  0   321     -5.86362    0.02404

  1   318     -6.39906    0.42777
  1   319     -6.38258    0.42491
  1   320     -5.71255    0.01159
  1   321     -5.60138    0.00388



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.37833
  1 Sn   -0.00000    0.00705   -2.35625
  2 Sn   -0.00000    0.01060    1.53460
  3 O    -2.38763   -0.00253   -0.73574
  4 O     2.38763   -0.00253   -0.73574
  5 O     0.00000   -0.00890   -0.04945
  6 O     0.00000   -0.00465    0.26390
  7 Sn   -0.00000    0.02728    0.79118
  8 Sn   -0.00000    0.02295    0.36416
  9 O    -0.90587    0.03035   -0.00699
 10 O     0.90587    0.03035   -0.00699
 11 O     0.00000   -0.01625   -0.28864
 12 O     0.00000   -0.00270    0.20416
 13 Sn    0.00000   -0.01260   -0.37277
 14 Sn    0.00000   -0.00434   -0.24934
 15 O     0.05730   -0.00414    0.07977
 16 O    -0.05730   -0.00414    0.07977
 17 O     0.00000   -0.00108    0.47612
 18 O    -0.00000    0.02294   -0.00603
 19 Sn    0.00000   -0.00104    0.38148
 20 Sn    0.00000   -0.09983   -2.39311
 21 O    -0.64808    0.79453    0.57345
 22 O     0.64808    0.79453    0.57345
 23 O    -0.00000    0.04743   -0.20545
 24 O    -0.00000    0.00047    1.34226
 25 Sn    0.00000   -0.01757   -2.31718
 26 Sn    0.00000   -0.00327    1.48328
 27 O    -2.40995   -0.02044   -0.75339
 28 O     2.40995   -0.02044   -0.75339
 29 O    -0.00000    0.00724   -0.08638
 30 O    -0.00000    0.01181    0.32961
 31 Sn    0.00000   -0.04113    0.80122
 32 Sn    0.00000   -0.12169    0.13924
 33 O    -0.96039   -0.03528   -0.01597
 34 O     0.96039   -0.03528   -0.01597
 35 O     0.00000   -0.04455   -0.49401
 36 O    -0.00000    0.00635    0.23162
 37 Sn   -0.00000    0.00185   -0.39489
 38 Sn    0.00000   -0.02252   -0.24929
 39 O     0.07118   -0.00065    0.10293
 40 O    -0.07118   -0.00065    0.10293
 41 O     0.00000   -0.10821    0.35239
 42 O     0.00000   -0.12914   -0.03024
 43 Sn    0.00000   -0.01916    0.40674
 44 Sn   -0.00000    0.81825   -0.66511
 45 O    -0.65250   -0.76644    0.66063
 46 O     0.65250   -0.76644    0.66063
 47 O     0.00000   -0.17479   -0.25809
 48 O     0.00000   -0.00255    1.38239
 49 Sn   -0.00000    0.01049   -2.32584
 50 Sn    0.00000   -0.00718    1.52057
 51 O    -2.40967    0.02304   -0.75096
 52 O     2.40967    0.02304   -0.75096
 53 O    -0.00000    0.00075   -0.03326
 54 O     0.00000   -0.00704    0.28124
 55 Sn   -0.00000    0.01519    0.79516
 56 Sn   -0.00000    0.08553    0.14374
 57 O    -0.98987   -0.01418    0.04085
 58 O     0.98987   -0.01418    0.04085
 59 O    -0.00000    0.02263   -0.38985
 60 O     0.00000   -0.02639    0.23779
 61 Sn   -0.00000    0.03184   -0.33993
 62 Sn   -0.00000    0.01706   -0.25077
 63 O     0.05380    0.00597    0.07668
 64 O    -0.05380    0.00597    0.07668
 65 O    -0.00000    0.08074    0.30756
 66 O    -0.00000    0.10997   -0.03248
 67 Sn   -0.00000    0.00592    0.45456
 68 Sn    0.00000   -0.68914   -0.30587
 69 O    -0.15337   -0.06797    0.06677
 70 O     0.15337   -0.06797    0.06677
 71 O    -0.00000    0.14304   -0.25447
 72 O     0.00000   -2.13719    6.41119
 73 N    -0.00000    3.06393   -5.69458
 74 N     0.00000   -0.91912   -0.76279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.159373   25.946696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.804623   27.413753    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.982184   28.532718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:38  -1.95   +inf  -453.256984    33     1      
iter:   2  12:40:54  -2.26  -2.29  -453.209582    5      1      
iter:   3  12:44:12  -2.90  -2.41  -452.944626    4      1      
iter:   4  12:47:30  -3.19  -2.81  -452.906354    3      1      
iter:   5  12:50:49  -2.95  -2.93  -452.852926    4      1      
iter:   6  12:54:09  -3.55  -3.34  -452.857718    3      1      
iter:   7  12:57:28  -3.71  -3.39  -452.850790    3      1      
iter:   8  13:00:46  -3.82  -3.53  -452.843452    3      1      
iter:   9  13:04:06  -4.31  -3.67  -452.845751    3      1      
iter:  10  13:07:25  -5.11  -4.03  -452.844562    3      1      
iter:  11  13:10:44  -5.31  -4.07  -452.845181    3      1      
iter:  12  13:14:03  -5.57  -4.33  -452.845312    2      1      
iter:  13  13:17:23  -6.05  -4.46  -452.845141    2      1      
iter:  14  13:20:42  -6.45  -4.54  -452.845174    2      1      
iter:  15  13:24:02  -6.42  -4.61  -452.845294    2      1      
iter:  16  13:27:22  -6.72  -4.79  -452.845267    2      1      
iter:  17  13:30:40  -7.06  -5.00  -452.845226    2      1      
iter:  18  13:33:57  -7.38  -5.13  -452.845222    2      1      
iter:  19  13:37:13  -7.80  -5.19  -452.845241    2      1      

Converged after 19 iterations.

Dipole moment: (-61.880085, -30.027530, 0.531552) |e|*Ang

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

Kinetic:       +791.847039
Potential:     -750.409957
External:        +0.000000
XC:            -513.644175
Entropy (-ST):   -0.124767
Local:          +19.424235
--------------------------
Free energy:   -452.907624
Extrapolated:  -452.845241

Fermi level: -6.04210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.35005    0.21245
  0   319     -6.34948    0.21240
  0   320     -6.06773    0.12527
  0   321     -5.83568    0.02503

  1   318     -6.36646    0.42775
  1   319     -6.35004    0.42490
  1   320     -5.68451    0.01210
  1   321     -5.59295    0.00492



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37601
  1 Sn   -0.00000    0.00703   -2.35193
  2 Sn   -0.00000    0.01058    1.53931
  3 O    -2.38721   -0.00252   -0.73632
  4 O     2.38721   -0.00252   -0.73632
  5 O     0.00000   -0.00889   -0.05231
  6 O     0.00000   -0.00465    0.26033
  7 Sn   -0.00000    0.02730    0.79640
  8 Sn   -0.00000    0.02292    0.37047
  9 O    -0.90602    0.03032   -0.00866
 10 O     0.90602    0.03032   -0.00866
 11 O     0.00000   -0.01622   -0.29251
 12 O     0.00000   -0.00266    0.20021
 13 Sn    0.00000   -0.01247   -0.36634
 14 Sn    0.00000   -0.00458   -0.24210
 15 O     0.05712   -0.00437    0.07805
 16 O    -0.05712   -0.00437    0.07805
 17 O     0.00000   -0.00054    0.47071
 18 O    -0.00000    0.02343   -0.01104
 19 Sn   -0.00000    0.00167    0.38846
 20 Sn    0.00000   -0.10645   -2.37334
 21 O    -0.64450    0.79057    0.56734
 22 O     0.64450    0.79057    0.56734
 23 O    -0.00000    0.04959   -0.20576
 24 O    -0.00000    0.00050    1.34007
 25 Sn    0.00000   -0.01755   -2.31289
 26 Sn    0.00000   -0.00321    1.48806
 27 O    -2.40953   -0.02045   -0.75397
 28 O     2.40953   -0.02045   -0.75397
 29 O    -0.00000    0.00721   -0.08939
 30 O    -0.00000    0.01181    0.32607
 31 Sn    0.00000   -0.04117    0.80640
 32 Sn    0.00000   -0.12172    0.14530
 33 O    -0.96054   -0.03525   -0.01763
 34 O     0.96054   -0.03525   -0.01763
 35 O     0.00000   -0.04450   -0.49785
 36 O    -0.00000    0.00647    0.22795
 37 Sn   -0.00000    0.00131   -0.38895
 38 Sn    0.00000   -0.02276   -0.24332
 39 O     0.07097   -0.00025    0.10134
 40 O    -0.07097   -0.00025    0.10134
 41 O     0.00000   -0.10776    0.34818
 42 O     0.00000   -0.12840   -0.03265
 43 Sn    0.00000   -0.02270    0.41024
 44 Sn   -0.00000    0.81464   -0.66031
 45 O    -0.65043   -0.76222    0.65786
 46 O     0.65043   -0.76222    0.65786
 47 O     0.00000   -0.17307   -0.25451
 48 O     0.00000   -0.00253    1.38019
 49 Sn   -0.00000    0.01049   -2.32146
 50 Sn    0.00000   -0.00722    1.52539
 51 O    -2.40927    0.02304   -0.75158
 52 O     2.40927    0.02304   -0.75158
 53 O    -0.00000    0.00077   -0.03632
 54 O     0.00000   -0.00704    0.27771
 55 Sn   -0.00000    0.01520    0.80034
 56 Sn   -0.00000    0.08557    0.14987
 57 O    -0.99003   -0.01420    0.03916
 58 O     0.99003   -0.01420    0.03916
 59 O    -0.00000    0.02257   -0.39369
 60 O     0.00000   -0.02653    0.23394
 61 Sn   -0.00000    0.03221   -0.33435
 62 Sn   -0.00000    0.01752   -0.24433
 63 O     0.05348    0.00579    0.07519
 64 O    -0.05348    0.00579    0.07519
 65 O    -0.00000    0.07976    0.30242
 66 O    -0.00000    0.10872   -0.03594
 67 Sn   -0.00000    0.00678    0.45513
 68 Sn    0.00000   -0.68016   -0.29464
 69 O    -0.15265   -0.06865    0.06607
 70 O     0.15265   -0.06865    0.06607
 71 O    -0.00000    0.13949   -0.25210
 72 O     0.00000   -2.04462    6.27177
 73 N    -0.00000    2.94683   -5.66454
 74 N     0.00000   -0.88076   -0.65427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.164273   25.985208    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.826003   27.401684    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.956858   28.527338    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:16  -2.10   +inf  -453.413555    5      1      
iter:   2  13:46:35  -2.82  -2.69  -453.326057    4      1      
iter:   3  13:49:52  -3.06  -2.95  -453.298321    4      1      
iter:   4  13:53:10  -3.03  -3.08  -453.262679    4      1      
iter:   5  13:56:29  -3.32  -3.36  -453.247248    4      1      
iter:   6  13:59:48  -3.55  -3.61  -453.242468    4      1      
iter:   7  14:03:06  -4.32  -3.55  -453.241645    3      1      
iter:   8  14:06:22  -4.38  -3.71  -453.241360    4      1      
iter:   9  14:09:41  -5.15  -3.87  -453.241317    2      1      
iter:  10  14:13:00  -5.34  -3.91  -453.241129    3      1      
iter:  11  14:16:18  -5.34  -4.07  -453.240749    3      1      
iter:  12  14:19:37  -5.70  -4.38  -453.240627    3      1      
iter:  13  14:22:57  -6.27  -4.43  -453.240619    2      1      
iter:  14  14:26:16  -6.55  -4.50  -453.240694    3      1      
iter:  15  14:29:33  -7.01  -4.66  -453.240681    3      1      
iter:  16  14:32:48  -6.83  -4.75  -453.240642    3      1      
iter:  17  14:36:04  -7.33  -4.97  -453.240618    2      1      
iter:  18  14:39:19  -7.83  -5.05  -453.240618    2      1      

Converged after 18 iterations.

Dipole moment: (-61.880267, -29.978832, 0.495515) |e|*Ang

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

Kinetic:       +792.628962
Potential:     -751.071314
External:        +0.000000
XC:            -514.163315
Entropy (-ST):   -0.121080
Local:          +19.425588
--------------------------
Free energy:   -453.301158
Extrapolated:  -453.240618

Fermi level: -6.07128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.37937    0.21247
  0   319     -6.37885    0.21242
  0   320     -6.09923    0.12654
  0   321     -5.86033    0.02404

  1   318     -6.39585    0.42779
  1   319     -6.37936    0.42493
  1   320     -5.70933    0.01160
  1   321     -5.59788    0.00387



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.37665
  1 Sn   -0.00000    0.00705   -2.35535
  2 Sn   -0.00000    0.01059    1.53661
  3 O    -2.38658   -0.00251   -0.73530
  4 O     2.38658   -0.00251   -0.73530
  5 O     0.00000   -0.00889   -0.04992
  6 O     0.00000   -0.00466    0.26298
  7 Sn   -0.00000    0.02727    0.79170
  8 Sn   -0.00000    0.02295    0.36421
  9 O    -0.90605    0.03034   -0.00741
 10 O     0.90605    0.03034   -0.00741
 11 O     0.00000   -0.01628   -0.28896
 12 O     0.00000   -0.00272    0.20443
 13 Sn    0.00000   -0.01248   -0.37274
 14 Sn    0.00000   -0.00435   -0.24882
 15 O     0.05703   -0.00414    0.08040
 16 O    -0.05703   -0.00414    0.08040
 17 O     0.00000   -0.00115    0.47685
 18 O    -0.00000    0.02278   -0.00702
 19 Sn    0.00000   -0.00091    0.38582
 20 Sn    0.00000   -0.09839   -2.39838
 21 O    -0.64738    0.79451    0.57616
 22 O     0.64738    0.79451    0.57616
 23 O    -0.00000    0.04643   -0.19493
 24 O    -0.00000    0.00048    1.34066
 25 Sn    0.00000   -0.01759   -2.31625
 26 Sn    0.00000   -0.00324    1.48533
 27 O    -2.40890   -0.02046   -0.75296
 28 O     2.40890   -0.02046   -0.75296
 29 O    -0.00000    0.00722   -0.08691
 30 O    -0.00000    0.01180    0.32869
 31 Sn    0.00000   -0.04111    0.80175
 32 Sn    0.00000   -0.12168    0.13925
 33 O    -0.96056   -0.03527   -0.01641
 34 O     0.96056   -0.03527   -0.01641
 35 O     0.00000   -0.04454   -0.49436
 36 O    -0.00000    0.00639    0.23191
 37 Sn   -0.00000    0.00175   -0.39477
 38 Sn    0.00000   -0.02255   -0.24878
 39 O     0.07090   -0.00067    0.10352
 40 O    -0.07090   -0.00067    0.10352
 41 O     0.00000   -0.10827    0.35302
 42 O     0.00000   -0.12901   -0.03118
 43 Sn    0.00000   -0.01933    0.40909
 44 Sn   -0.00000    0.81816   -0.66553
 45 O    -0.65070   -0.76640    0.66097
 46 O     0.65070   -0.76640    0.66097
 47 O     0.00000   -0.17564   -0.25074
 48 O     0.00000   -0.00252    1.38080
 49 Sn   -0.00000    0.01050   -2.32484
 50 Sn    0.00000   -0.00722    1.52266
 51 O    -2.40864    0.02304   -0.75055
 52 O     2.40864    0.02304   -0.75055
 53 O    -0.00000    0.00077   -0.03382
 54 O     0.00000   -0.00702    0.28034
 55 Sn   -0.00000    0.01519    0.79570
 56 Sn   -0.00000    0.08552    0.14375
 57 O    -0.99006   -0.01419    0.04041
 58 O     0.99006   -0.01419    0.04041
 59 O    -0.00000    0.02265   -0.39019
 60 O     0.00000   -0.02641    0.23811
 61 Sn   -0.00000    0.03181   -0.33992
 62 Sn   -0.00000    0.01709   -0.25035
 63 O     0.05353    0.00598    0.07723
 64 O    -0.05353    0.00598    0.07723
 65 O    -0.00000    0.08092    0.30824
 66 O    -0.00000    0.11001   -0.03375
 67 Sn   -0.00000    0.00604    0.45593
 68 Sn    0.00000   -0.68943   -0.30545
 69 O    -0.15212   -0.06767    0.06732
 70 O     0.15212   -0.06767    0.06732
 71 O    -0.00000    0.14475   -0.24600
 72 O     0.00000   -2.05869    6.46102
 73 N    -0.00000    2.94224   -5.98707
 74 N     0.00000   -0.80602   -0.47457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.163775   25.984278    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.825835   27.403608    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.963899   28.532401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:22  -3.66   +inf  -453.218623    5      1      
iter:   2  14:48:42  -4.41  -3.45  -453.218014    4      1      
iter:   3  14:52:00  -4.48  -3.63  -453.216581    4      1      
iter:   4  14:55:19  -4.67  -3.89  -453.215116    3      1      
iter:   5  14:58:36  -4.97  -4.15  -453.214854    3      1      
iter:   6  15:01:54  -5.14  -4.30  -453.214959    3      1      
iter:   7  15:05:13  -5.45  -4.36  -453.214636    3      1      
iter:   8  15:08:33  -6.17  -4.52  -453.214670    3      1      
iter:   9  15:11:50  -6.54  -4.57  -453.214755    3      1      
iter:  10  15:15:07  -6.64  -4.76  -453.214731    3      1      
iter:  11  15:18:27  -6.77  -4.91  -453.214724    3      1      
iter:  12  15:21:46  -7.25  -5.04  -453.214733    2      1      
iter:  13  15:25:04  -7.60  -5.09  -453.214722    2      1      

Converged after 13 iterations.

Dipole moment: (-61.880181, -29.961180, 0.496582) |e|*Ang

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

Kinetic:       +792.018447
Potential:     -750.589663
External:        +0.000000
XC:            -514.006984
Entropy (-ST):   -0.121233
Local:          +19.424095
--------------------------
Free energy:   -453.275338
Extrapolated:  -453.214722

Fermi level: -6.07084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.37894    0.21247
  0   319     -6.37842    0.21242
  0   320     -6.09872    0.12650
  0   321     -5.86010    0.02408

  1   318     -6.39543    0.42779
  1   319     -6.37893    0.42493
  1   320     -5.70908    0.01162
  1   321     -5.59857    0.00392



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.37777
  1 Sn   -0.00000    0.00705   -2.35524
  2 Sn   -0.00000    0.01059    1.53604
  3 O    -2.38696   -0.00251   -0.73502
  4 O     2.38696   -0.00251   -0.73502
  5 O     0.00000   -0.00889   -0.04949
  6 O     0.00000   -0.00466    0.26346
  7 Sn   -0.00000    0.02727    0.79176
  8 Sn   -0.00000    0.02295    0.36459
  9 O    -0.90591    0.03033   -0.00724
 10 O     0.90591    0.03033   -0.00724
 11 O     0.00000   -0.01626   -0.28907
 12 O     0.00000   -0.00271    0.20379
 13 Sn    0.00000   -0.01262   -0.37201
 14 Sn    0.00000   -0.00435   -0.24864
 15 O     0.05721   -0.00417    0.07974
 16 O    -0.05721   -0.00417    0.07974
 17 O     0.00000   -0.00113    0.47600
 18 O    -0.00000    0.02284   -0.00735
 19 Sn    0.00000   -0.00098    0.38275
 20 Sn    0.00000   -0.09882   -2.39171
 21 O    -0.64789    0.79462    0.57307
 22 O     0.64789    0.79462    0.57307
 23 O    -0.00000    0.04706   -0.20252
 24 O    -0.00000    0.00048    1.34178
 25 Sn    0.00000   -0.01758   -2.31616
 26 Sn    0.00000   -0.00324    1.48476
 27 O    -2.40928   -0.02046   -0.75267
 28 O     2.40928   -0.02046   -0.75267
 29 O    -0.00000    0.00722   -0.08649
 30 O    -0.00000    0.01181    0.32917
 31 Sn    0.00000   -0.04112    0.80181
 32 Sn    0.00000   -0.12168    0.13965
 33 O    -0.96042   -0.03527   -0.01623
 34 O     0.96042   -0.03527   -0.01623
 35 O     0.00000   -0.04454   -0.49444
 36 O    -0.00000    0.00638    0.23133
 37 Sn   -0.00000    0.00190   -0.39409
 38 Sn    0.00000   -0.02253   -0.24851
 39 O     0.07108   -0.00062    0.10286
 40 O    -0.07108   -0.00062    0.10286
 41 O     0.00000   -0.10825    0.35197
 42 O     0.00000   -0.12901   -0.03128
 43 Sn    0.00000   -0.01910    0.40654
 44 Sn   -0.00000    0.81805   -0.66582
 45 O    -0.65175   -0.76638    0.65896
 46 O     0.65175   -0.76638    0.65896
 47 O     0.00000   -0.17486   -0.25646
 48 O     0.00000   -0.00253    1.38191
 49 Sn   -0.00000    0.01049   -2.32475
 50 Sn    0.00000   -0.00721    1.52208
 51 O    -2.40902    0.02304   -0.75026
 52 O     2.40902    0.02304   -0.75026
 53 O    -0.00000    0.00077   -0.03340
 54 O     0.00000   -0.00702    0.28082
 55 Sn   -0.00000    0.01519    0.79575
 56 Sn   -0.00000    0.08552    0.14414
 57 O    -0.98992   -0.01418    0.04059
 58 O     0.98992   -0.01418    0.04059
 59 O    -0.00000    0.02263   -0.39027
 60 O     0.00000   -0.02642    0.23753
 61 Sn   -0.00000    0.03181   -0.33937
 62 Sn   -0.00000    0.01708   -0.25013
 63 O     0.05369    0.00596    0.07662
 64 O    -0.05369    0.00596    0.07662
 65 O    -0.00000    0.08086    0.30717
 66 O    -0.00000    0.10995   -0.03385
 67 Sn   -0.00000    0.00586    0.45405
 68 Sn    0.00000   -0.68924   -0.30537
 69 O    -0.15265   -0.06790    0.06545
 70 O     0.15265   -0.06790    0.06545
 71 O    -0.00000    0.14333   -0.25255
 72 O     0.00000   -2.05643    6.46997
 73 N    -0.00000    2.98987   -5.57123
 74 N     0.00000   -0.84632   -0.91139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.160015   25.982063    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.835091   27.418362    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.996226   28.550928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:09  -2.47   +inf  -453.130148    6      1      
iter:   2  15:34:28  -3.27  -3.04  -453.124574    4      1      
iter:   3  15:37:47  -3.59  -3.24  -453.116277    4      1      
iter:   4  15:41:05  -3.65  -3.43  -453.108353    4      1      
iter:   5  15:44:24  -3.94  -3.70  -453.105307    4      1      
iter:   6  15:47:42  -4.23  -3.90  -453.105947    4      1      
iter:   7  15:51:00  -4.77  -3.92  -453.105517    3      1      
iter:   8  15:54:18  -5.03  -4.03  -453.104840    3      1      
iter:   9  15:57:37  -5.60  -4.17  -453.104833    3      1      
iter:  10  16:00:55  -5.84  -4.22  -453.104865    3      1      
iter:  11  16:04:13  -5.95  -4.41  -453.104896    3      1      
iter:  12  16:07:32  -6.24  -4.68  -453.104953    3      1      
iter:  13  16:10:51  -6.71  -4.75  -453.104959    2      1      
iter:  14  16:14:11  -6.90  -4.87  -453.104932    2      1      
iter:  15  16:17:30  -7.32  -5.02  -453.104914    2      1      
iter:  16  16:20:49  -7.86  -5.21  -453.104912    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880156, -29.820243, 0.502414) |e|*Ang

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

Kinetic:       +790.834556
Potential:     -749.643019
External:        +0.000000
XC:            -513.655289
Entropy (-ST):   -0.121980
Local:          +19.419830
--------------------------
Free energy:   -453.165902
Extrapolated:  -453.104912

Fermi level: -6.06609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.37408    0.21246
  0   319     -6.37355    0.21241
  0   320     -6.09369    0.12635
  0   321     -5.85673    0.02438

  1   318     -6.39056    0.42777
  1   319     -6.37407    0.42491
  1   320     -5.70513    0.01171
  1   321     -5.59907    0.00413



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.37755
  1 Sn   -0.00000    0.00705   -2.35452
  2 Sn   -0.00000    0.01059    1.53659
  3 O    -2.38711   -0.00251   -0.73544
  4 O     2.38711   -0.00251   -0.73544
  5 O     0.00000   -0.00889   -0.05020
  6 O     0.00000   -0.00466    0.26275
  7 Sn   -0.00000    0.02728    0.79268
  8 Sn   -0.00000    0.02295    0.36590
  9 O    -0.90595    0.03033   -0.00760
 10 O     0.90595    0.03033   -0.00760
 11 O     0.00000   -0.01625   -0.28978
 12 O     0.00000   -0.00270    0.20306
 13 Sn    0.00000   -0.01266   -0.37118
 14 Sn    0.00000   -0.00437   -0.24747
 15 O     0.05721   -0.00413    0.07939
 16 O    -0.05721   -0.00413    0.07939
 17 O     0.00000   -0.00108    0.47537
 18 O    -0.00000    0.02286   -0.00698
 19 Sn    0.00000   -0.00072    0.38280
 20 Sn    0.00000   -0.09843   -2.39243
 21 O    -0.64756    0.79396    0.57242
 22 O     0.64756    0.79396    0.57242
 23 O    -0.00000    0.04774   -0.20540
 24 O    -0.00000    0.00048    1.34157
 25 Sn    0.00000   -0.01757   -2.31545
 26 Sn    0.00000   -0.00323    1.48533
 27 O    -2.40942   -0.02046   -0.75309
 28 O     2.40942   -0.02046   -0.75309
 29 O    -0.00000    0.00722   -0.08720
 30 O    -0.00000    0.01181    0.32846
 31 Sn    0.00000   -0.04113    0.80273
 32 Sn    0.00000   -0.12169    0.14093
 33 O    -0.96046   -0.03528   -0.01659
 34 O     0.96046   -0.03528   -0.01659
 35 O     0.00000   -0.04454   -0.49513
 36 O    -0.00000    0.00638    0.23056
 37 Sn   -0.00000    0.00193   -0.39327
 38 Sn    0.00000   -0.02252   -0.24765
 39 O     0.07105   -0.00063    0.10254
 40 O    -0.07105   -0.00063    0.10254
 41 O     0.00000   -0.10820    0.35125
 42 O     0.00000   -0.12895   -0.03118
 43 Sn    0.00000   -0.01968    0.40615
 44 Sn   -0.00000    0.81788   -0.66488
 45 O    -0.65154   -0.76549    0.65875
 46 O     0.65154   -0.76549    0.65875
 47 O     0.00000   -0.17477   -0.25818
 48 O     0.00000   -0.00253    1.38171
 49 Sn   -0.00000    0.01049   -2.32404
 50 Sn    0.00000   -0.00721    1.52264
 51 O    -2.40917    0.02304   -0.75068
 52 O     2.40917    0.02304   -0.75068
 53 O    -0.00000    0.00077   -0.03412
 54 O     0.00000   -0.00703    0.28011
 55 Sn   -0.00000    0.01519    0.79669
 56 Sn   -0.00000    0.08553    0.14541
 57 O    -0.98996   -0.01418    0.04023
 58 O     0.98996   -0.01418    0.04023
 59 O    -0.00000    0.02263   -0.39096
 60 O     0.00000   -0.02642    0.23676
 61 Sn   -0.00000    0.03180   -0.33843
 62 Sn   -0.00000    0.01709   -0.24918
 63 O     0.05370    0.00593    0.07629
 64 O    -0.05370    0.00593    0.07629
 65 O    -0.00000    0.08079    0.30645
 66 O    -0.00000    0.10989   -0.03401
 67 Sn   -0.00000    0.00617    0.45402
 68 Sn    0.00000   -0.68887   -0.30339
 69 O    -0.15292   -0.06807    0.06541
 70 O     0.15292   -0.06807    0.06541
 71 O    -0.00000    0.14251   -0.25558
 72 O     0.00000   -1.98224    6.52000
 73 N    -0.00000    3.05090   -4.85232
 74 N     0.00000   -1.00371   -1.71866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.161704   25.994250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.841964   27.417681    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    0.993179   28.551364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:28:05  -3.25   +inf  -453.225224    4      1      
iter:   2  16:31:26  -4.05  -3.26  -453.216280    3      1      
iter:   3  16:34:45  -4.09  -3.47  -453.211477    3      1      
iter:   4  16:38:05  -4.18  -3.67  -453.210029    3      1      
iter:   5  16:41:24  -4.55  -3.92  -453.209141    3      1      
iter:   6  16:44:41  -4.75  -4.09  -453.207869    3      1      
iter:   7  16:47:59  -5.39  -4.11  -453.207888    3      1      
iter:   8  16:51:17  -5.47  -4.34  -453.207889    3      1      
iter:   9  16:54:35  -6.10  -4.40  -453.207844    2      1      
iter:  10  16:57:52  -6.53  -4.46  -453.207838    2      1      
iter:  11  17:01:08  -6.46  -4.57  -453.207798    3      1      
iter:  12  17:04:23  -6.85  -4.99  -453.207768    2      1      
iter:  13  17:07:39  -7.37  -5.03  -453.207758    2      1      
iter:  14  17:10:55  -7.63  -5.11  -453.207770    2      1      

Converged after 14 iterations.

Dipole moment: (-61.880324, -29.787405, 0.488494) |e|*Ang

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

Kinetic:       +791.116346
Potential:     -749.874953
External:        +0.000000
XC:            -513.809596
Entropy (-ST):   -0.121323
Local:          +19.421094
--------------------------
Free energy:   -453.268432
Extrapolated:  -453.207770

Fermi level: -6.07744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.38546    0.21246
  0   319     -6.38494    0.21241
  0   320     -6.10534    0.12651
  0   321     -5.86707    0.02416

  1   318     -6.40193    0.42777
  1   319     -6.38545    0.42492
  1   320     -5.71568    0.01162
  1   321     -5.60582    0.00394



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37651
  1 Sn   -0.00000    0.00705   -2.35625
  2 Sn   -0.00000    0.01059    1.53406
  3 O    -2.38719   -0.00251   -0.73635
  4 O     2.38719   -0.00251   -0.73635
  5 O     0.00000   -0.00889   -0.05003
  6 O     0.00000   -0.00466    0.26300
  7 Sn   -0.00000    0.02728    0.79156
  8 Sn   -0.00000    0.02296    0.36447
  9 O    -0.90599    0.03034   -0.00755
 10 O     0.90599    0.03034   -0.00755
 11 O     0.00000   -0.01628   -0.28896
 12 O     0.00000   -0.00273    0.20419
 13 Sn    0.00000   -0.01255   -0.37272
 14 Sn    0.00000   -0.00431   -0.24908
 15 O     0.05712   -0.00409    0.08021
 16 O    -0.05712   -0.00409    0.08021
 17 O     0.00000   -0.00122    0.47645
 18 O    -0.00000    0.02271   -0.00628
 19 Sn    0.00000   -0.00173    0.38691
 20 Sn    0.00000   -0.09584   -2.39663
 21 O    -0.64841    0.79469    0.57839
 22 O     0.64841    0.79469    0.57839
 23 O    -0.00000    0.04663   -0.19788
 24 O    -0.00000    0.00048    1.34052
 25 Sn    0.00000   -0.01759   -2.31716
 26 Sn    0.00000   -0.00324    1.48279
 27 O    -2.40950   -0.02046   -0.75402
 28 O     2.40950   -0.02046   -0.75402
 29 O    -0.00000    0.00722   -0.08701
 30 O    -0.00000    0.01181    0.32871
 31 Sn    0.00000   -0.04112    0.80161
 32 Sn    0.00000   -0.12169    0.13954
 33 O    -0.96050   -0.03528   -0.01654
 34 O     0.96050   -0.03528   -0.01654
 35 O     0.00000   -0.04455   -0.49436
 36 O    -0.00000    0.00635    0.23156
 37 Sn   -0.00000    0.00192   -0.39461
 38 Sn    0.00000   -0.02248   -0.24895
 39 O     0.07099   -0.00073    0.10332
 40 O    -0.07099   -0.00073    0.10332
 41 O     0.00000   -0.10827    0.35222
 42 O     0.00000   -0.12917   -0.03092
 43 Sn    0.00000   -0.01883    0.41069
 44 Sn   -0.00000    0.81878   -0.65987
 45 O    -0.65176   -0.76648    0.66324
 46 O     0.65176   -0.76648    0.66324
 47 O     0.00000   -0.17581   -0.25266
 48 O     0.00000   -0.00251    1.38066
 49 Sn   -0.00000    0.01050   -2.32576
 50 Sn    0.00000   -0.00721    1.52010
 51 O    -2.40925    0.02305   -0.75161
 52 O     2.40925    0.02305   -0.75161
 53 O    -0.00000    0.00077   -0.03393
 54 O     0.00000   -0.00703    0.28036
 55 Sn   -0.00000    0.01519    0.79557
 56 Sn   -0.00000    0.08552    0.14401
 57 O    -0.99000   -0.01418    0.04028
 58 O     0.99000   -0.01418    0.04028
 59 O    -0.00000    0.02266   -0.39018
 60 O     0.00000   -0.02638    0.23781
 61 Sn   -0.00000    0.03173   -0.33959
 62 Sn   -0.00000    0.01699   -0.25052
 63 O     0.05364    0.00600    0.07704
 64 O    -0.05364    0.00600    0.07704
 65 O    -0.00000    0.08103    0.30767
 66 O    -0.00000    0.11029   -0.03337
 67 Sn   -0.00000    0.00628    0.45915
 68 Sn    0.00000   -0.69142   -0.30078
 69 O    -0.15314   -0.06762    0.06914
 70 O     0.15314   -0.06762    0.06914
 71 O    -0.00000    0.14463   -0.24932
 72 O     0.00000   -1.98675    6.51318
 73 N    -0.00000    2.97683   -4.95503
 74 N     0.00000   -0.96507   -1.62716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.160778   26.009789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.859016   27.430751    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.017994   28.565932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:59  -2.58   +inf  -453.265891    3      1      
iter:   2  17:20:17  -3.48  -3.44  -453.256880    2      1      
iter:   3  17:23:37  -3.62  -3.65  -453.249217    3      1      
iter:   4  17:26:56  -4.24  -3.84  -453.250011    3      1      
iter:   5  17:30:15  -4.43  -4.02  -453.249467    3      1      
iter:   6  17:33:33  -4.60  -4.21  -453.249035    3      1      
iter:   7  17:36:51  -5.25  -4.36  -453.249138    2      1      
iter:   8  17:40:09  -5.75  -4.59  -453.249051    2      1      
iter:   9  17:43:28  -6.37  -4.59  -453.248959    2      1      
iter:  10  17:46:47  -6.38  -4.79  -453.248998    2      1      
iter:  11  17:50:05  -7.08  -4.99  -453.249007    2      1      
iter:  12  17:53:26  -7.08  -5.08  -453.249029    2      1      
iter:  13  17:56:44  -7.76  -5.45  -453.249033    2      1      

Converged after 13 iterations.

Dipole moment: (-61.880304, -29.631050, 0.480316) |e|*Ang

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

Kinetic:       +790.873780
Potential:     -749.684060
External:        +0.000000
XC:            -513.798489
Entropy (-ST):   -0.121207
Local:          +19.420339
--------------------------
Free energy:   -453.309636
Extrapolated:  -453.249033

Fermi level: -6.08433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.39231    0.21246
  0   319     -6.39178    0.21241
  0   320     -6.11240    0.12661
  0   321     -5.87388    0.02415

  1   318     -6.40879    0.42777
  1   319     -6.39230    0.42491
  1   320     -5.72244    0.01160
  1   321     -5.61154    0.00390



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.37727
  1 Sn   -0.00000    0.00705   -2.35615
  2 Sn   -0.00000    0.01059    1.53433
  3 O    -2.38708   -0.00251   -0.73565
  4 O     2.38708   -0.00251   -0.73565
  5 O     0.00000   -0.00889   -0.04951
  6 O     0.00000   -0.00466    0.26342
  7 Sn   -0.00000    0.02727    0.79138
  8 Sn   -0.00000    0.02296    0.36418
  9 O    -0.90598    0.03034   -0.00732
 10 O     0.90598    0.03034   -0.00732
 11 O     0.00000   -0.01628   -0.28883
 12 O     0.00000   -0.00273    0.20430
 13 Sn    0.00000   -0.01257   -0.37316
 14 Sn    0.00000   -0.00426   -0.24967
 15 O     0.05718   -0.00404    0.08016
 16 O    -0.05718   -0.00404    0.08016
 17 O     0.00000   -0.00137    0.47695
 18 O    -0.00000    0.02251   -0.00624
 19 Sn    0.00000   -0.00274    0.38516
 20 Sn    0.00000   -0.09334   -2.39930
 21 O    -0.64870    0.79499    0.57808
 22 O     0.64870    0.79499    0.57808
 23 O    -0.00000    0.04641   -0.19867
 24 O    -0.00000    0.00048    1.34127
 25 Sn    0.00000   -0.01758   -2.31707
 26 Sn    0.00000   -0.00323    1.48307
 27 O    -2.40939   -0.02046   -0.75331
 28 O     2.40939   -0.02046   -0.75331
 29 O    -0.00000    0.00721   -0.08651
 30 O    -0.00000    0.01181    0.32913
 31 Sn    0.00000   -0.04111    0.80144
 32 Sn    0.00000   -0.12169    0.13927
 33 O    -0.96048   -0.03528   -0.01632
 34 O     0.96048   -0.03528   -0.01632
 35 O     0.00000   -0.04456   -0.49423
 36 O    -0.00000    0.00634    0.23163
 37 Sn   -0.00000    0.00207   -0.39492
 38 Sn    0.00000   -0.02242   -0.24907
 39 O     0.07102   -0.00081    0.10323
 40 O    -0.07102   -0.00081    0.10323
 41 O     0.00000   -0.10841    0.35229
 42 O     0.00000   -0.12922   -0.03115
 43 Sn    0.00000   -0.01758    0.40901
 44 Sn   -0.00000    0.81951   -0.66186
 45 O    -0.65136   -0.76655    0.66166
 46 O     0.65136   -0.76655    0.66166
 47 O     0.00000   -0.17611   -0.25453
 48 O     0.00000   -0.00252    1.38143
 49 Sn   -0.00000    0.01050   -2.32565
 50 Sn    0.00000   -0.00722    1.52038
 51 O    -2.40914    0.02304   -0.75090
 52 O     2.40914    0.02304   -0.75090
 53 O    -0.00000    0.00077   -0.03343
 54 O     0.00000   -0.00702    0.28078
 55 Sn   -0.00000    0.01518    0.79540
 56 Sn   -0.00000    0.08551    0.14371
 57 O    -0.98998   -0.01417    0.04050
 58 O     0.98998   -0.01417    0.04050
 59 O    -0.00000    0.02267   -0.39005
 60 O     0.00000   -0.02636    0.23795
 61 Sn   -0.00000    0.03159   -0.33992
 62 Sn   -0.00000    0.01689   -0.25085
 63 O     0.05371    0.00603    0.07693
 64 O    -0.05371    0.00603    0.07693
 65 O    -0.00000    0.08135    0.30802
 66 O    -0.00000    0.11058   -0.03373
 67 Sn   -0.00000    0.00605    0.45798
 68 Sn    0.00000   -0.69374   -0.30321
 69 O    -0.15284   -0.06755    0.06733
 70 O     0.15284   -0.06755    0.06733
 71 O    -0.00000    0.14488   -0.25187
 72 O     0.00000   -1.94823    6.57234
 73 N    -0.00000    2.98497   -4.73190
 74 N     0.00000   -0.93573   -1.83179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.159774   26.027621    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.878261   27.445319    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.046283   28.581893    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:09  -2.47   +inf  -453.319533    3      1      
iter:   2  18:16:29  -3.38  -3.36  -453.307747    2      1      
iter:   3  18:19:47  -3.51  -3.57  -453.297951    3      1      
iter:   4  18:23:05  -4.11  -3.78  -453.298777    3      1      
iter:   5  18:26:24  -4.33  -3.96  -453.298098    3      1      
iter:   6  18:29:42  -4.50  -4.14  -453.297496    3      1      
iter:   7  18:33:00  -5.11  -4.27  -453.297649    2      1      
iter:   8  18:36:18  -5.61  -4.51  -453.297552    2      1      
iter:   9  18:39:37  -6.23  -4.52  -453.297442    2      1      
iter:  10  18:42:56  -6.27  -4.74  -453.297503    2      1      
iter:  11  18:46:14  -6.84  -4.92  -453.297512    2      1      
iter:  12  18:49:33  -7.10  -4.99  -453.297505    2      1      
iter:  13  18:52:50  -7.35  -5.21  -453.297512    2      1      
iter:  14  18:56:09  -7.78  -5.49  -453.297512    2      1      

Converged after 14 iterations.

Dipole moment: (-61.880340, -29.466880, 0.469924) |e|*Ang

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

Kinetic:       +790.662182
Potential:     -749.520016
External:        +0.000000
XC:            -513.798143
Entropy (-ST):   -0.121095
Local:          +19.419013
--------------------------
Free energy:   -453.358059
Extrapolated:  -453.297512

Fermi level: -6.09304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.40092    0.21245
  0   319     -6.40039    0.21240
  0   320     -6.12128    0.12670
  0   321     -5.88263    0.02416

  1   318     -6.41739    0.42775
  1   319     -6.40091    0.42489
  1   320     -5.73091    0.01158
  1   321     -5.61926    0.00386



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.37765
  1 Sn   -0.00000    0.00705   -2.35648
  2 Sn   -0.00000    0.01059    1.53390
  3 O    -2.38731   -0.00251   -0.73588
  4 O     2.38731   -0.00251   -0.73588
  5 O     0.00000   -0.00889   -0.04943
  6 O     0.00000   -0.00466    0.26365
  7 Sn   -0.00000    0.02726    0.79079
  8 Sn   -0.00000    0.02297    0.36344
  9 O    -0.90598    0.03034   -0.00725
 10 O     0.90598    0.03034   -0.00725
 11 O     0.00000   -0.01629   -0.28843
 12 O     0.00000   -0.00274    0.20476
 13 Sn    0.00000   -0.01258   -0.37406
 14 Sn    0.00000   -0.00421   -0.25046
 15 O     0.05719   -0.00395    0.08034
 16 O    -0.05719   -0.00395    0.08034
 17 O     0.00000   -0.00152    0.47765
 18 O    -0.00000    0.02234   -0.00555
 19 Sn    0.00000   -0.00332    0.38515
 20 Sn    0.00000   -0.09070   -2.40290
 21 O    -0.64902    0.79532    0.57952
 22 O     0.64902    0.79532    0.57952
 23 O    -0.00000    0.04597   -0.19773
 24 O    -0.00000    0.00048    1.34166
 25 Sn    0.00000   -0.01758   -2.31739
 26 Sn    0.00000   -0.00323    1.48264
 27 O    -2.40962   -0.02046   -0.75354
 28 O     2.40962   -0.02046   -0.75354
 29 O    -0.00000    0.00722   -0.08643
 30 O    -0.00000    0.01181    0.32935
 31 Sn    0.00000   -0.04110    0.80086
 32 Sn    0.00000   -0.12169    0.13857
 33 O    -0.96048   -0.03529   -0.01625
 34 O     0.96048   -0.03529   -0.01625
 35 O     0.00000   -0.04457   -0.49385
 36 O    -0.00000    0.00631    0.23200
 37 Sn   -0.00000    0.00222   -0.39564
 38 Sn    0.00000   -0.02237   -0.24967
 39 O     0.07102   -0.00094    0.10337
 40 O    -0.07102   -0.00094    0.10337
 41 O     0.00000   -0.10852    0.35254
 42 O     0.00000   -0.12927   -0.03143
 43 Sn    0.00000   -0.01691    0.40881
 44 Sn   -0.00000    0.82023   -0.66167
 45 O    -0.65104   -0.76676    0.66167
 46 O     0.65104   -0.76676    0.66167
 47 O     0.00000   -0.17665   -0.25482
 48 O     0.00000   -0.00252    1.38181
 49 Sn   -0.00000    0.01050   -2.32598
 50 Sn    0.00000   -0.00722    1.51995
 51 O    -2.40936    0.02304   -0.75113
 52 O     2.40936    0.02304   -0.75113
 53 O    -0.00000    0.00077   -0.03335
 54 O     0.00000   -0.00703    0.28100
 55 Sn   -0.00000    0.01518    0.79483
 56 Sn   -0.00000    0.08550    0.14298
 57 O    -0.98997   -0.01417    0.04058
 58 O     0.98997   -0.01417    0.04058
 59 O    -0.00000    0.02269   -0.38966
 60 O     0.00000   -0.02632    0.23839
 61 Sn   -0.00000    0.03146   -0.34058
 62 Sn   -0.00000    0.01678   -0.25157
 63 O     0.05377    0.00606    0.07701
 64 O    -0.05377    0.00606    0.07701
 65 O    -0.00000    0.08164    0.30855
 66 O    -0.00000    0.11085   -0.03400
 67 Sn   -0.00000    0.00598    0.45878
 68 Sn    0.00000   -0.69614   -0.30360
 69 O    -0.15279   -0.06738    0.06708
 70 O     0.15279   -0.06738    0.06708
 71 O    -0.00000    0.14565   -0.25250
 72 O     0.00000   -1.85994    6.60865
 73 N    -0.00000    2.97033   -4.62872
 74 N     0.00000   -1.02687   -2.02427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.159795   26.045715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.897786   27.459198    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.073827   28.596223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:43  -2.49   +inf  -453.373795    4      1      
iter:   2  19:16:00  -3.40  -3.31  -453.361929    3      1      
iter:   3  19:19:18  -3.56  -3.52  -453.352591    3      1      
iter:   4  19:22:36  -4.06  -3.75  -453.353216    3      1      
iter:   5  19:25:53  -4.37  -3.93  -453.352558    3      1      
iter:   6  19:29:12  -4.51  -4.10  -453.351699    3      1      
iter:   7  19:32:30  -5.03  -4.19  -453.351918    3      1      
iter:   8  19:35:48  -5.55  -4.43  -453.351823    2      1      
iter:   9  19:39:05  -6.18  -4.48  -453.351696    2      1      
iter:  10  19:42:24  -6.35  -4.77  -453.351740    2      1      
iter:  11  19:45:43  -6.75  -4.87  -453.351757    2      1      
iter:  12  19:49:02  -7.31  -5.01  -453.351752    2      1      
iter:  13  19:52:21  -7.27  -5.07  -453.351770    2      1      
iter:  14  19:55:42  -8.02  -5.35  -453.351771    2      1      

Converged after 14 iterations.

Dipole moment: (-61.880388, -29.314311, 0.459088) |e|*Ang

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

Kinetic:       +790.623101
Potential:     -749.494844
External:        +0.000000
XC:            -513.836961
Entropy (-ST):   -0.120976
Local:          +19.417422
--------------------------
Free energy:   -453.412259
Extrapolated:  -453.351771

Fermi level: -6.10205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.40986    0.21244
  0   319     -6.40933    0.21239
  0   320     -6.13045    0.12679
  0   321     -5.89156    0.02414

  1   318     -6.42633    0.42774
  1   319     -6.40985    0.42488
  1   320     -5.73976    0.01156
  1   321     -5.62719    0.00382



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37767
  1 Sn   -0.00000    0.00704   -2.35705
  2 Sn   -0.00000    0.01059    1.53316
  3 O    -2.38734   -0.00251   -0.73587
  4 O     2.38734   -0.00251   -0.73587
  5 O     0.00000   -0.00889   -0.04911
  6 O     0.00000   -0.00466    0.26397
  7 Sn   -0.00000    0.02726    0.79039
  8 Sn   -0.00000    0.02298    0.36295
  9 O    -0.90596    0.03034   -0.00709
 10 O     0.90596    0.03034   -0.00709
 11 O     0.00000   -0.01630   -0.28806
 12 O     0.00000   -0.00275    0.20515
 13 Sn    0.00000   -0.01258   -0.37469
 14 Sn    0.00000   -0.00415   -0.25118
 15 O     0.05722   -0.00390    0.08058
 16 O    -0.05722   -0.00390    0.08058
 17 O     0.00000   -0.00167    0.47822
 18 O    -0.00000    0.02217   -0.00511
 19 Sn    0.00000   -0.00410    0.38562
 20 Sn    0.00000   -0.08813   -2.40479
 21 O    -0.64963    0.79579    0.58147
 22 O     0.64963    0.79579    0.58147
 23 O    -0.00000    0.04559   -0.19654
 24 O    -0.00000    0.00049    1.34169
 25 Sn    0.00000   -0.01758   -2.31796
 26 Sn    0.00000   -0.00323    1.48190
 27 O    -2.40966   -0.02046   -0.75352
 28 O     2.40966   -0.02046   -0.75352
 29 O    -0.00000    0.00722   -0.08612
 30 O    -0.00000    0.01181    0.32967
 31 Sn    0.00000   -0.04109    0.80046
 32 Sn    0.00000   -0.12169    0.13811
 33 O    -0.96045   -0.03530   -0.01609
 34 O     0.96045   -0.03530   -0.01609
 35 O     0.00000   -0.04457   -0.49350
 36 O    -0.00000    0.00630    0.23231
 37 Sn   -0.00000    0.00235   -0.39610
 38 Sn    0.00000   -0.02231   -0.25005
 39 O     0.07103   -0.00103    0.10357
 40 O    -0.07103   -0.00103    0.10357
 41 O     0.00000   -0.10861    0.35274
 42 O     0.00000   -0.12940   -0.03148
 43 Sn    0.00000   -0.01608    0.40933
 44 Sn   -0.00000    0.82091   -0.66057
 45 O    -0.65108   -0.76714    0.66243
 46 O     0.65108   -0.76714    0.66243
 47 O     0.00000   -0.17718   -0.25464
 48 O     0.00000   -0.00252    1.38184
 49 Sn   -0.00000    0.01050   -2.32655
 50 Sn    0.00000   -0.00722    1.51922
 51 O    -2.40940    0.02305   -0.75112
 52 O     2.40940    0.02305   -0.75112
 53 O    -0.00000    0.00077   -0.03304
 54 O     0.00000   -0.00703    0.28133
 55 Sn   -0.00000    0.01517    0.79444
 56 Sn   -0.00000    0.08549    0.14249
 57 O    -0.98995   -0.01416    0.04073
 58 O     0.98995   -0.01416    0.04073
 59 O    -0.00000    0.02270   -0.38930
 60 O     0.00000   -0.02630    0.23876
 61 Sn   -0.00000    0.03134   -0.34097
 62 Sn   -0.00000    0.01667   -0.25207
 63 O     0.05383    0.00610    0.07719
 64 O    -0.05383    0.00610    0.07719
 65 O    -0.00000    0.08190    0.30902
 66 O    -0.00000    0.11117   -0.03403
 67 Sn   -0.00000    0.00592    0.46008
 68 Sn    0.00000   -0.69849   -0.30344
 69 O    -0.15286   -0.06724    0.06735
 70 O     0.15286   -0.06724    0.06735
 71 O    -0.00000    0.14644   -0.25265
 72 O     0.00000   -1.78189    6.61096
 73 N    -0.00000    2.86453   -4.44413
 74 N     0.00000   -1.05371   -2.18067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.161782   26.065577    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.917340   27.472634    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.101264   28.607225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:07  -2.49   +inf  -453.445935    4      1      
iter:   2  20:12:26  -3.40  -3.18  -453.432129    3      1      
iter:   3  20:15:47  -3.66  -3.40  -453.423569    3      1      
iter:   4  20:19:07  -3.89  -3.62  -453.422346    3      1      
iter:   5  20:22:26  -4.31  -3.84  -453.421536    3      1      
iter:   6  20:25:45  -4.47  -4.00  -453.419842    4      1      
iter:   7  20:29:02  -5.06  -4.03  -453.419821    3      1      
iter:   8  20:32:21  -5.17  -4.27  -453.419947    3      1      
iter:   9  20:35:40  -5.96  -4.33  -453.419889    2      1      
iter:  10  20:38:57  -6.34  -4.40  -453.419832    2      1      
iter:  11  20:42:15  -6.31  -4.61  -453.419829    2      1      
iter:  12  20:45:32  -6.66  -4.89  -453.419803    3      1      
iter:  13  20:48:50  -7.06  -4.96  -453.419783    2      1      
iter:  14  20:52:09  -7.47  -5.05  -453.419793    2      1      

Converged after 14 iterations.

Dipole moment: (-61.880448, -29.168804, 0.447690) |e|*Ang

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

Kinetic:       +791.013534
Potential:     -749.812038
External:        +0.000000
XC:            -513.982126
Entropy (-ST):   -0.120836
Local:          +19.421256
--------------------------
Free energy:   -453.480211
Extrapolated:  -453.419793

Fermi level: -6.11141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.41914    0.21243
  0   319     -6.41862    0.21238
  0   320     -6.13996    0.12687
  0   321     -5.90078    0.02411

  1   318     -6.43562    0.42773
  1   319     -6.41913    0.42486
  1   320     -5.74893    0.01154
  1   321     -5.63536    0.00377



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37753
  1 Sn   -0.00000    0.00705   -2.35742
  2 Sn   -0.00000    0.01060    1.53244
  3 O    -2.38728   -0.00251   -0.73591
  4 O     2.38728   -0.00251   -0.73591
  5 O     0.00000   -0.00889   -0.04894
  6 O     0.00000   -0.00466    0.26420
  7 Sn   -0.00000    0.02726    0.78999
  8 Sn   -0.00000    0.02298    0.36243
  9 O    -0.90597    0.03034   -0.00699
 10 O     0.90597    0.03034   -0.00699
 11 O     0.00000   -0.01632   -0.28771
 12 O     0.00000   -0.00277    0.20561
 13 Sn    0.00000   -0.01256   -0.37543
 14 Sn    0.00000   -0.00409   -0.25189
 15 O     0.05720   -0.00386    0.08092
 16 O    -0.05720   -0.00386    0.08092
 17 O     0.00000   -0.00179    0.47889
 18 O    -0.00000    0.02203   -0.00455
 19 Sn    0.00000   -0.00470    0.38624
 20 Sn    0.00000   -0.08593   -2.40691
 21 O    -0.65015    0.79627    0.58366
 22 O     0.65015    0.79627    0.58366
 23 O    -0.00000    0.04519   -0.19486
 24 O    -0.00000    0.00048    1.34153
 25 Sn    0.00000   -0.01758   -2.31832
 26 Sn    0.00000   -0.00323    1.48117
 27 O    -2.40959   -0.02046   -0.75358
 28 O     2.40959   -0.02046   -0.75358
 29 O    -0.00000    0.00722   -0.08593
 30 O    -0.00000    0.01181    0.32990
 31 Sn    0.00000   -0.04108    0.80007
 32 Sn    0.00000   -0.12168    0.13764
 33 O    -0.96046   -0.03530   -0.01600
 34 O     0.96046   -0.03530   -0.01600
 35 O     0.00000   -0.04458   -0.49317
 36 O    -0.00000    0.00628    0.23268
 37 Sn   -0.00000    0.00244   -0.39669
 38 Sn    0.00000   -0.02227   -0.25050
 39 O     0.07101   -0.00110    0.10389
 40 O    -0.07101   -0.00110    0.10389
 41 O     0.00000   -0.10867    0.35310
 42 O     0.00000   -0.12953   -0.03139
 43 Sn    0.00000   -0.01545    0.41012
 44 Sn   -0.00000    0.82151   -0.65951
 45 O    -0.65110   -0.76757    0.66354
 46 O     0.65110   -0.76757    0.66354
 47 O     0.00000   -0.17774   -0.25381
 48 O     0.00000   -0.00251    1.38168
 49 Sn   -0.00000    0.01050   -2.32692
 50 Sn    0.00000   -0.00722    1.51848
 51 O    -2.40934    0.02305   -0.75116
 52 O     2.40934    0.02305   -0.75116
 53 O    -0.00000    0.00077   -0.03285
 54 O     0.00000   -0.00703    0.28155
 55 Sn   -0.00000    0.01517    0.79406
 56 Sn   -0.00000    0.08549    0.14199
 57 O    -0.98996   -0.01416    0.04083
 58 O     0.98996   -0.01416    0.04083
 59 O    -0.00000    0.02272   -0.38897
 60 O     0.00000   -0.02628    0.23919
 61 Sn   -0.00000    0.03123   -0.34147
 62 Sn   -0.00000    0.01657   -0.25262
 63 O     0.05383    0.00613    0.07747
 64 O    -0.05383    0.00613    0.07747
 65 O    -0.00000    0.08212    0.30962
 66 O    -0.00000    0.11148   -0.03387
 67 Sn   -0.00000    0.00587    0.46152
 68 Sn    0.00000   -0.70058   -0.30344
 69 O    -0.15292   -0.06706    0.06801
 70 O     0.15292   -0.06706    0.06801
 71 O    -0.00000    0.14730   -0.25197
 72 O     0.00000   -1.70641    6.60501
 73 N    -0.00000    2.77345   -4.64303
 74 N     0.00000   -1.09953   -2.03884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.167199   26.086813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.936717   27.482595    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.128428   28.613032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:39  -2.49   +inf  -453.554949    4      1      
iter:   2  21:08:59  -3.41  -3.05  -453.535329    4      1      
iter:   3  21:12:19  -3.73  -3.28  -453.526383    3      1      
iter:   4  21:15:38  -3.71  -3.47  -453.521557    4      1      
iter:   5  21:18:57  -4.13  -3.73  -453.519857    3      1      
iter:   6  21:22:17  -4.30  -3.92  -453.517357    4      1      
iter:   7  21:25:35  -5.13  -3.93  -453.517136    3      1      
iter:   8  21:28:54  -5.03  -4.07  -453.517223    3      1      
iter:   9  21:32:13  -5.57  -4.22  -453.517153    3      1      
iter:  10  21:35:31  -6.18  -4.25  -453.517116    2      1      
iter:  11  21:38:50  -6.25  -4.36  -453.517109    3      1      
iter:  12  21:42:10  -6.24  -4.60  -453.516994    3      1      
iter:  13  21:45:28  -6.68  -4.82  -453.516932    3      1      
iter:  14  21:48:47  -7.26  -4.89  -453.516932    2      1      
iter:  15  21:52:06  -7.46  -4.96  -453.516958    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880498, -29.029622, 0.433179) |e|*Ang

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

Kinetic:       +791.773388
Potential:     -750.419874
External:        +0.000000
XC:            -514.233476
Entropy (-ST):   -0.120656
Local:          +19.423332
--------------------------
Free energy:   -453.577286
Extrapolated:  -453.516958

Fermi level: -6.12331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.43101    0.21243
  0   319     -6.43049    0.21238
  0   320     -6.15199    0.12693
  0   321     -5.91242    0.02405

  1   318     -6.44749    0.42772
  1   319     -6.43101    0.42486
  1   320     -5.76060    0.01151
  1   321     -5.64585    0.00372



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37743
  1 Sn   -0.00000    0.00705   -2.35801
  2 Sn   -0.00000    0.01060    1.53164
  3 O    -2.38723   -0.00251   -0.73611
  4 O     2.38723   -0.00251   -0.73611
  5 O     0.00000   -0.00890   -0.04886
  6 O     0.00000   -0.00466    0.26434
  7 Sn   -0.00000    0.02725    0.78960
  8 Sn   -0.00000    0.02299    0.36192
  9 O    -0.90599    0.03034   -0.00684
 10 O     0.90599    0.03034   -0.00684
 11 O     0.00000   -0.01633   -0.28728
 12 O     0.00000   -0.00278    0.20615
 13 Sn    0.00000   -0.01254   -0.37612
 14 Sn    0.00000   -0.00405   -0.25273
 15 O     0.05719   -0.00379    0.08140
 16 O    -0.05719   -0.00379    0.08140
 17 O     0.00000   -0.00192    0.47969
 18 O    -0.00000    0.02189   -0.00361
 19 Sn    0.00000   -0.00534    0.38664
 20 Sn    0.00000   -0.08409   -2.40836
 21 O    -0.65090    0.79683    0.58633
 22 O     0.65090    0.79683    0.58633
 23 O    -0.00000    0.04475   -0.19273
 24 O    -0.00000    0.00048    1.34143
 25 Sn    0.00000   -0.01758   -2.31891
 26 Sn    0.00000   -0.00323    1.48037
 27 O    -2.40954   -0.02046   -0.75377
 28 O     2.40954   -0.02046   -0.75377
 29 O    -0.00000    0.00722   -0.08584
 30 O    -0.00000    0.01181    0.33004
 31 Sn    0.00000   -0.04108    0.79968
 32 Sn    0.00000   -0.12168    0.13715
 33 O    -0.96048   -0.03530   -0.01586
 34 O     0.96048   -0.03530   -0.01586
 35 O     0.00000   -0.04459   -0.49275
 36 O    -0.00000    0.00627    0.23317
 37 Sn   -0.00000    0.00252   -0.39724
 38 Sn    0.00000   -0.02221   -0.25108
 39 O     0.07099   -0.00120    0.10434
 40 O    -0.07099   -0.00120    0.10434
 41 O     0.00000   -0.10873    0.35371
 42 O     0.00000   -0.12965   -0.03106
 43 Sn    0.00000   -0.01476    0.41094
 44 Sn   -0.00000    0.82201   -0.65838
 45 O    -0.65146   -0.76820    0.66528
 46 O     0.65146   -0.76820    0.66528
 47 O     0.00000   -0.17839   -0.25274
 48 O     0.00000   -0.00251    1.38158
 49 Sn   -0.00000    0.01050   -2.32750
 50 Sn    0.00000   -0.00722    1.51769
 51 O    -2.40928    0.02305   -0.75136
 52 O     2.40928    0.02305   -0.75136
 53 O    -0.00000    0.00078   -0.03276
 54 O     0.00000   -0.00702    0.28170
 55 Sn   -0.00000    0.01516    0.79367
 56 Sn   -0.00000    0.08548    0.14149
 57 O    -0.98998   -0.01416    0.04096
 58 O     0.98998   -0.01416    0.04096
 59 O    -0.00000    0.02274   -0.38854
 60 O     0.00000   -0.02625    0.23972
 61 Sn   -0.00000    0.03114   -0.34195
 62 Sn   -0.00000    0.01648   -0.25329
 63 O     0.05386    0.00616    0.07789
 64 O    -0.05386    0.00616    0.07789
 65 O    -0.00000    0.08233    0.31046
 66 O    -0.00000    0.11175   -0.03344
 67 Sn   -0.00000    0.00580    0.46307
 68 Sn    0.00000   -0.70250   -0.30370
 69 O    -0.15316   -0.06689    0.06919
 70 O     0.15316   -0.06689    0.06919
 71 O    -0.00000    0.14830   -0.25095
 72 O     0.00000   -1.66664    6.55630
 73 N    -0.00000    2.68717   -4.89146
 74 N     0.00000   -1.06505   -1.63108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.172044   26.107326    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.957622   27.489549    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.156468   28.617742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:24  -2.49   +inf  -453.667915    4      1      
iter:   2  22:02:44  -3.42  -3.05  -453.647215    4      1      
iter:   3  22:06:03  -3.65  -3.28  -453.636303    3      1      
iter:   4  22:09:21  -3.71  -3.48  -453.631980    3      1      
iter:   5  22:12:40  -4.14  -3.71  -453.630209    3      1      
iter:   6  22:15:58  -4.27  -3.89  -453.627590    4      1      
iter:   7  22:19:17  -5.06  -3.91  -453.627393    3      1      
iter:   8  22:22:35  -4.99  -4.09  -453.627543    3      1      
iter:   9  22:25:52  -5.63  -4.22  -453.627486    3      1      
iter:  10  22:29:10  -6.14  -4.26  -453.627417    2      1      
iter:  11  22:32:29  -6.24  -4.42  -453.627429    3      1      
iter:  12  22:35:46  -6.32  -4.64  -453.627356    3      1      
iter:  13  22:39:04  -6.72  -4.83  -453.627288    3      1      
iter:  14  22:42:23  -7.32  -4.91  -453.627284    2      1      
iter:  15  22:45:42  -7.59  -4.98  -453.627312    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880533, -28.894935, 0.412910) |e|*Ang

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

Kinetic:       +792.389051
Potential:     -750.912810
External:        +0.000000
XC:            -514.469886
Entropy (-ST):   -0.120538
Local:          +19.426602
--------------------------
Free energy:   -453.687581
Extrapolated:  -453.627312

Fermi level: -6.14021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.44773    0.21241
  0   319     -6.44721    0.21236
  0   320     -6.16905    0.12702
  0   321     -5.92929    0.02405

  1   318     -6.46421    0.42770
  1   319     -6.44773    0.42483
  1   320     -5.77728    0.01149
  1   321     -5.66181    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37809
  1 Sn   -0.00000    0.00705   -2.35839
  2 Sn   -0.00000    0.01060    1.53115
  3 O    -2.38738   -0.00251   -0.73589
  4 O     2.38738   -0.00251   -0.73589
  5 O     0.00000   -0.00890   -0.04843
  6 O     0.00000   -0.00466    0.26481
  7 Sn   -0.00000    0.02725    0.78898
  8 Sn   -0.00000    0.02300    0.36109
  9 O    -0.90597    0.03034   -0.00662
 10 O     0.90597    0.03034   -0.00662
 11 O     0.00000   -0.01634   -0.28683
 12 O     0.00000   -0.00279    0.20664
 13 Sn    0.00000   -0.01254   -0.37693
 14 Sn    0.00000   -0.00399   -0.25357
 15 O     0.05718   -0.00375    0.08161
 16 O    -0.05718   -0.00375    0.08161
 17 O     0.00000   -0.00207    0.48036
 18 O    -0.00000    0.02174   -0.00307
 19 Sn    0.00000   -0.00607    0.38542
 20 Sn    0.00000   -0.08234   -2.41036
 21 O    -0.65108    0.79698    0.58704
 22 O     0.65108    0.79698    0.58704
 23 O    -0.00000    0.04419   -0.19221
 24 O    -0.00000    0.00048    1.34209
 25 Sn    0.00000   -0.01758   -2.31929
 26 Sn    0.00000   -0.00323    1.47988
 27 O    -2.40969   -0.02047   -0.75355
 28 O     2.40969   -0.02047   -0.75355
 29 O    -0.00000    0.00722   -0.08542
 30 O    -0.00000    0.01181    0.33050
 31 Sn    0.00000   -0.04107    0.79907
 32 Sn    0.00000   -0.12168    0.13636
 33 O    -0.96046   -0.03531   -0.01563
 34 O     0.96046   -0.03531   -0.01563
 35 O     0.00000   -0.04460   -0.49232
 36 O    -0.00000    0.00625    0.23360
 37 Sn   -0.00000    0.00263   -0.39791
 38 Sn    0.00000   -0.02216   -0.25154
 39 O     0.07099   -0.00128    0.10451
 40 O    -0.07099   -0.00128    0.10451
 41 O     0.00000   -0.10882    0.35406
 42 O     0.00000   -0.12971   -0.03106
 43 Sn    0.00000   -0.01380    0.41003
 44 Sn   -0.00000    0.82258   -0.65938
 45 O    -0.65112   -0.76837    0.66480
 46 O     0.65112   -0.76837    0.66480
 47 O     0.00000   -0.17875   -0.25361
 48 O     0.00000   -0.00251    1.38223
 49 Sn   -0.00000    0.01050   -2.32789
 50 Sn    0.00000   -0.00722    1.51719
 51 O    -2.40944    0.02305   -0.75114
 52 O     2.40944    0.02305   -0.75114
 53 O    -0.00000    0.00077   -0.03233
 54 O     0.00000   -0.00702    0.28216
 55 Sn   -0.00000    0.01516    0.79307
 56 Sn   -0.00000    0.08547    0.14067
 57 O    -0.98996   -0.01415    0.04119
 58 O     0.98996   -0.01415    0.04119
 59 O    -0.00000    0.02276   -0.38810
 60 O     0.00000   -0.02622    0.24021
 61 Sn   -0.00000    0.03103   -0.34261
 62 Sn   -0.00000    0.01637   -0.25388
 63 O     0.05389    0.00621    0.07804
 64 O    -0.05389    0.00621    0.07804
 65 O    -0.00000    0.08257    0.31106
 66 O    -0.00000    0.11198   -0.03330
 67 Sn   -0.00000    0.00557    0.46299
 68 Sn    0.00000   -0.70448   -0.30571
 69 O    -0.15301   -0.06671    0.06859
 70 O     0.15301   -0.06671    0.06859
 71 O    -0.00000    0.14909   -0.25172
 72 O     0.00000   -1.63027    6.47000
 73 N    -0.00000    2.67051   -5.07365
 74 N     0.00000   -1.05327   -1.44482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.174436   26.105558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.960700   27.481805    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.153834   28.608776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:12  -3.42   +inf  -453.682501    4      1      
iter:   2  22:59:32  -4.25  -3.45  -453.678929    3      1      
iter:   3  23:02:52  -4.41  -3.63  -453.676545    4      1      
iter:   4  23:06:10  -4.50  -3.87  -453.676116    3      1      
iter:   5  23:09:29  -4.84  -4.13  -453.675377    3      1      
iter:   6  23:12:48  -5.23  -4.33  -453.674971    3      1      
iter:   7  23:16:07  -5.76  -4.34  -453.675001    3      1      
iter:   8  23:19:25  -5.96  -4.52  -453.674978    3      1      
iter:   9  23:22:43  -6.50  -4.54  -453.674943    3      1      
iter:  10  23:26:01  -7.08  -4.60  -453.674924    3      1      
iter:  11  23:29:20  -6.87  -4.70  -453.674873    3      1      
iter:  12  23:32:38  -7.42  -5.10  -453.674859    2      1      

Converged after 12 iterations.

Dipole moment: (-61.880533, -28.883341, 0.407686) |e|*Ang

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

Kinetic:       +792.854317
Potential:     -751.283084
External:        +0.000000
XC:            -514.613107
Entropy (-ST):   -0.120504
Local:          +19.427266
--------------------------
Free energy:   -453.735111
Extrapolated:  -453.674859

Fermi level: -6.14441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.45186    0.21241
  0   319     -6.45134    0.21236
  0   320     -6.17341    0.12711
  0   321     -5.93333    0.02401

  1   318     -6.46838    0.42769
  1   319     -6.45184    0.42481
  1   320     -5.78160    0.01150
  1   321     -5.66534    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.37788
  1 Sn   -0.00000    0.00705   -2.35903
  2 Sn   -0.00000    0.01059    1.53049
  3 O    -2.38707   -0.00250   -0.73551
  4 O     2.38707   -0.00250   -0.73551
  5 O     0.00000   -0.00890   -0.04783
  6 O     0.00000   -0.00467    0.26529
  7 Sn   -0.00000    0.02725    0.78882
  8 Sn   -0.00000    0.02300    0.36124
  9 O    -0.90588    0.03034   -0.00643
 10 O     0.90588    0.03034   -0.00643
 11 O     0.00000   -0.01633   -0.28664
 12 O     0.00000   -0.00278    0.20652
 13 Sn    0.00000   -0.01260   -0.37669
 14 Sn    0.00000   -0.00397   -0.25348
 15 O     0.05725   -0.00366    0.08169
 16 O    -0.05725   -0.00366    0.08169
 17 O     0.00000   -0.00208    0.48027
 18 O    -0.00000    0.02174   -0.00179
 19 Sn    0.00000   -0.00532    0.38418
 20 Sn    0.00000   -0.08215   -2.40820
 21 O    -0.65186    0.79751    0.58783
 22 O     0.65186    0.79751    0.58783
 23 O    -0.00000    0.04419   -0.19340
 24 O    -0.00000    0.00048    1.34187
 25 Sn    0.00000   -0.01758   -2.31993
 26 Sn    0.00000   -0.00324    1.47923
 27 O    -2.40938   -0.02046   -0.75317
 28 O     2.40938   -0.02046   -0.75317
 29 O    -0.00000    0.00721   -0.08482
 30 O    -0.00000    0.01181    0.33097
 31 Sn    0.00000   -0.04107    0.79892
 32 Sn    0.00000   -0.12168    0.13651
 33 O    -0.96036   -0.03531   -0.01545
 34 O     0.96036   -0.03531   -0.01545
 35 O     0.00000   -0.04460   -0.49208
 36 O    -0.00000    0.00624    0.23352
 37 Sn   -0.00000    0.00271   -0.39767
 38 Sn    0.00000   -0.02216   -0.25182
 39 O     0.07104   -0.00136    0.10458
 40 O    -0.07104   -0.00136    0.10458
 41 O     0.00000   -0.10882    0.35408
 42 O     0.00000   -0.12966   -0.03080
 43 Sn    0.00000   -0.01427    0.40917
 44 Sn   -0.00000    0.82201   -0.65876
 45 O    -0.65207   -0.76904    0.66598
 46 O     0.65207   -0.76904    0.66598
 47 O     0.00000   -0.17868   -0.25444
 48 O     0.00000   -0.00252    1.38201
 49 Sn   -0.00000    0.01050   -2.32853
 50 Sn    0.00000   -0.00721    1.51653
 51 O    -2.40913    0.02304   -0.75075
 52 O     2.40913    0.02304   -0.75075
 53 O    -0.00000    0.00078   -0.03173
 54 O     0.00000   -0.00702    0.28264
 55 Sn   -0.00000    0.01516    0.79291
 56 Sn   -0.00000    0.08547    0.14082
 57 O    -0.98986   -0.01415    0.04137
 58 O     0.98986   -0.01415    0.04137
 59 O    -0.00000    0.02275   -0.38787
 60 O     0.00000   -0.02622    0.24013
 61 Sn   -0.00000    0.03103   -0.34231
 62 Sn   -0.00000    0.01636   -0.25432
 63 O     0.05402    0.00619    0.07808
 64 O    -0.05402    0.00619    0.07808
 65 O    -0.00000    0.08256    0.31112
 66 O    -0.00000    0.11194   -0.03328
 67 Sn   -0.00000    0.00529    0.46289
 68 Sn    0.00000   -0.70421   -0.30542
 69 O    -0.15358   -0.06676    0.06949
 70 O     0.15358   -0.06676    0.06949
 71 O    -0.00000    0.14902   -0.25241
 72 O     0.00000   -1.63501    6.40794
 73 N    -0.00000    2.60832   -5.24203
 74 N     0.00000   -1.02105   -1.23734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.185323   26.114829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.990871   27.455543    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.168683   28.578910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:12  -2.19   +inf  -454.115815    32     1      
iter:   2  23:46:31  -3.04  -2.68  -454.031108    4      1      
iter:   3  23:49:49  -3.45  -2.95  -454.010150    4      1      
iter:   4  23:53:07  -3.12  -3.06  -453.967272    5      1      
iter:   5  23:56:25  -3.29  -3.35  -453.951232    4      1      
iter:   6  23:59:43  -3.75  -3.57  -453.947694    4      1      
iter:   7  00:03:02  -4.29  -3.58  -453.945880    4      1      
iter:   8  00:06:21  -4.22  -3.79  -453.943646    4      1      
iter:   9  00:09:40  -5.09  -3.79  -453.943904    3      1      
iter:  10  00:12:59  -5.14  -3.89  -453.943977    3      1      
iter:  11  00:16:19  -5.45  -4.00  -453.943441    3      1      
iter:  12  00:19:38  -5.57  -4.22  -453.943468    3      1      
iter:  13  00:22:58  -6.20  -4.45  -453.943301    3      1      
iter:  14  00:26:17  -6.65  -4.53  -453.943252    3      1      
iter:  15  00:29:34  -6.83  -4.61  -453.943266    3      1      
iter:  16  00:32:50  -7.00  -4.75  -453.943283    3      1      
iter:  17  00:36:06  -7.32  -4.91  -453.943293    2      1      
iter:  18  00:39:21  -7.54  -5.00  -453.943288    2      1      

Converged after 18 iterations.

Dipole moment: (-61.880528, -28.736523, 0.364755) |e|*Ang

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

Kinetic:       +795.028633
Potential:     -752.998683
External:        +0.000000
XC:            -515.344324
Entropy (-ST):   -0.120202
Local:          +19.431187
--------------------------
Free energy:   -454.003389
Extrapolated:  -453.943288

Fermi level: -6.17998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.48710    0.21238
  0   319     -6.48658    0.21233
  0   320     -6.20914    0.12720
  0   321     -5.96877    0.02398

  1   318     -6.50358    0.42763
  1   319     -6.48710    0.42475
  1   320     -5.81652    0.01143
  1   321     -5.69928    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.37980
  1 Sn   -0.00000    0.00705   -2.35868
  2 Sn   -0.00000    0.01060    1.53186
  3 O    -2.38738   -0.00251   -0.73451
  4 O     2.38738   -0.00251   -0.73451
  5 O     0.00000   -0.00891   -0.04746
  6 O     0.00000   -0.00467    0.26561
  7 Sn   -0.00000    0.02723    0.78774
  8 Sn   -0.00000    0.02300    0.35926
  9 O    -0.90594    0.03034   -0.00611
 10 O     0.90594    0.03034   -0.00611
 11 O     0.00000   -0.01636   -0.28595
 12 O     0.00000   -0.00282    0.20770
 13 Sn    0.00000   -0.01250   -0.37834
 14 Sn    0.00000   -0.00387   -0.25498
 15 O     0.05705   -0.00361    0.08229
 16 O    -0.05705   -0.00361    0.08229
 17 O     0.00000   -0.00232    0.48231
 18 O    -0.00000    0.02148   -0.00074
 19 Sn    0.00000   -0.00672    0.37908
 20 Sn    0.00000   -0.07999   -2.41788
 21 O    -0.65104    0.79764    0.58666
 22 O     0.65104    0.79764    0.58666
 23 O    -0.00000    0.04266   -0.18882
 24 O    -0.00000    0.00048    1.34381
 25 Sn    0.00000   -0.01758   -2.31957
 26 Sn    0.00000   -0.00324    1.48059
 27 O    -2.40970   -0.02046   -0.75218
 28 O     2.40970   -0.02046   -0.75218
 29 O    -0.00000    0.00722   -0.08444
 30 O    -0.00000    0.01181    0.33129
 31 Sn    0.00000   -0.04104    0.79785
 32 Sn    0.00000   -0.12166    0.13458
 33 O    -0.96042   -0.03531   -0.01514
 34 O     0.96042   -0.03531   -0.01514
 35 O     0.00000   -0.04461   -0.49143
 36 O    -0.00000    0.00624    0.23467
 37 Sn   -0.00000    0.00276   -0.39910
 38 Sn    0.00000   -0.02211   -0.25247
 39 O     0.07088   -0.00150    0.10512
 40 O    -0.07088   -0.00150    0.10512
 41 O     0.00000   -0.10897    0.35588
 42 O     0.00000   -0.12963   -0.03052
 43 Sn    0.00000   -0.01213    0.40463
 44 Sn   -0.00000    0.82241   -0.66755
 45 O    -0.65013   -0.76925    0.66234
 46 O     0.65013   -0.76925    0.66234
 47 O     0.00000   -0.17939   -0.25459
 48 O     0.00000   -0.00251    1.38394
 49 Sn   -0.00000    0.01049   -2.32817
 50 Sn    0.00000   -0.00722    1.51791
 51 O    -2.40944    0.02305   -0.74976
 52 O     2.40944    0.02305   -0.74976
 53 O    -0.00000    0.00078   -0.03136
 54 O     0.00000   -0.00701    0.28296
 55 Sn   -0.00000    0.01515    0.79184
 56 Sn   -0.00000    0.08546    0.13886
 57 O    -0.98993   -0.01415    0.04170
 58 O     0.98993   -0.01415    0.04170
 59 O    -0.00000    0.02279   -0.38721
 60 O     0.00000   -0.02619    0.24137
 61 Sn   -0.00000    0.03088   -0.34401
 62 Sn   -0.00000    0.01621   -0.25528
 63 O     0.05388    0.00628    0.07853
 64 O    -0.05388    0.00628    0.07853
 65 O    -0.00000    0.08297    0.31321
 66 O    -0.00000    0.11219   -0.03263
 67 Sn   -0.00000    0.00464    0.45914
 68 Sn    0.00000   -0.70656   -0.31601
 69 O    -0.15216   -0.06633    0.06616
 70 O     0.15216   -0.06633    0.06616
 71 O    -0.00000    0.15109   -0.25089
 72 O     0.00000   -1.55623    5.93211
 73 N    -0.00000    2.47613   -5.55109
 74 N     0.00000   -0.91907   -0.34486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.185172   26.113654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.005354   27.440129    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.173639   28.567480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:54  -2.87   +inf  -454.068161    4      1      
iter:   2  00:49:12  -3.69  -3.28  -454.062022    3      1      
iter:   3  00:52:31  -3.93  -3.45  -454.057742    3      1      
iter:   4  00:55:48  -3.96  -3.64  -454.056160    3      1      
iter:   5  00:59:05  -4.32  -3.81  -454.055021    3      1      
iter:   6  01:02:24  -4.64  -4.02  -454.053907    3      1      
iter:   7  01:05:42  -5.14  -4.05  -454.054131    3      1      
iter:   8  01:09:01  -5.40  -4.25  -454.054072    3      1      
iter:   9  01:12:20  -5.76  -4.36  -454.054001    3      1      
iter:  10  01:15:40  -6.38  -4.48  -454.054056    2      1      
iter:  11  01:18:58  -6.34  -4.57  -454.054014    2      1      
iter:  12  01:22:17  -6.76  -4.96  -454.053967    2      1      
iter:  13  01:25:33  -7.43  -4.99  -454.053957    2      1      

Converged after 13 iterations.

Dipole moment: (-61.880576, -28.682790, 0.339603) |e|*Ang

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

Kinetic:       +795.312944
Potential:     -753.227129
External:        +0.000000
XC:            -515.513201
Entropy (-ST):   -0.120197
Local:          +19.433527
--------------------------
Free energy:   -454.114055
Extrapolated:  -454.053957

Fermi level: -6.20120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.50802    0.21235
  0   319     -6.50750    0.21230
  0   320     -6.23063    0.12734
  0   321     -5.99013    0.02401

  1   318     -6.52454    0.42759
  1   319     -6.50800    0.42469
  1   320     -5.83780    0.01144
  1   321     -5.72020    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.37941
  1 Sn   -0.00000    0.00705   -2.36069
  2 Sn   -0.00000    0.01060    1.52823
  3 O    -2.38717   -0.00250   -0.73482
  4 O     2.38717   -0.00250   -0.73482
  5 O     0.00000   -0.00890   -0.04668
  6 O     0.00000   -0.00467    0.26650
  7 Sn   -0.00000    0.02724    0.78713
  8 Sn   -0.00000    0.02301    0.35915
  9 O    -0.90583    0.03034   -0.00587
 10 O     0.90583    0.03034   -0.00587
 11 O     0.00000   -0.01636   -0.28532
 12 O     0.00000   -0.00282    0.20794
 13 Sn    0.00000   -0.01250   -0.37917
 14 Sn    0.00000   -0.00382   -0.25672
 15 O     0.05711   -0.00356    0.08239
 16 O    -0.05711   -0.00356    0.08239
 17 O     0.00000   -0.00244    0.48175
 18 O    -0.00000    0.02139    0.00029
 19 Sn    0.00000   -0.00763    0.38095
 20 Sn    0.00000   -0.07778   -2.40895
 21 O    -0.65233    0.79786    0.59088
 22 O     0.65233    0.79786    0.59088
 23 O    -0.00000    0.04225   -0.18824
 24 O    -0.00000    0.00047    1.34340
 25 Sn    0.00000   -0.01758   -2.32160
 26 Sn    0.00000   -0.00323    1.47698
 27 O    -2.40949   -0.02047   -0.75248
 28 O     2.40949   -0.02047   -0.75248
 29 O    -0.00000    0.00721   -0.08369
 30 O    -0.00000    0.01181    0.33217
 31 Sn    0.00000   -0.04104    0.79725
 32 Sn    0.00000   -0.12168    0.13448
 33 O    -0.96031   -0.03532   -0.01489
 34 O     0.96031   -0.03532   -0.01489
 35 O     0.00000   -0.04462   -0.49082
 36 O    -0.00000    0.00618    0.23482
 37 Sn   -0.00000    0.00285   -0.39983
 38 Sn    0.00000   -0.02202   -0.25385
 39 O     0.07095   -0.00160    0.10519
 40 O    -0.07095   -0.00160    0.10519
 41 O     0.00000   -0.10887    0.35538
 42 O     0.00000   -0.12975   -0.03030
 43 Sn    0.00000   -0.01119    0.40793
 44 Sn   -0.00000    0.82253   -0.65905
 45 O    -0.65136   -0.76975    0.66640
 46 O     0.65136   -0.76975    0.66640
 47 O     0.00000   -0.17999   -0.25390
 48 O     0.00000   -0.00251    1.38354
 49 Sn   -0.00000    0.01050   -2.33019
 50 Sn    0.00000   -0.00722    1.51428
 51 O    -2.40923    0.02304   -0.75007
 52 O     2.40923    0.02304   -0.75007
 53 O    -0.00000    0.00078   -0.03060
 54 O     0.00000   -0.00702    0.28384
 55 Sn   -0.00000    0.01515    0.79125
 56 Sn   -0.00000    0.08546    0.13874
 57 O    -0.98982   -0.01414    0.04193
 58 O     0.98982   -0.01414    0.04193
 59 O    -0.00000    0.02279   -0.38659
 60 O     0.00000   -0.02614    0.24155
 61 Sn   -0.00000    0.03080   -0.34448
 62 Sn   -0.00000    0.01607   -0.25674
 63 O     0.05400    0.00633    0.07864
 64 O    -0.05400    0.00633    0.07864
 65 O    -0.00000    0.08297    0.31298
 66 O    -0.00000    0.11240   -0.03197
 67 Sn   -0.00000    0.00450    0.46335
 68 Sn    0.00000   -0.70818   -0.30988
 69 O    -0.15338   -0.06613    0.06969
 70 O     0.15338   -0.06613    0.06969
 71 O    -0.00000    0.15210   -0.25042
 72 O     0.00000   -1.45494    5.69643
 73 N    -0.00000    2.30939   -5.08626
 74 N     0.00000   -0.89151   -0.61023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.185936   26.111644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.029452   27.408203    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.182641   28.541557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:31:37  -2.28   +inf  -454.325079    5      1      
iter:   2  01:34:57  -3.09  -2.90  -454.294853    4      1      
iter:   3  01:38:14  -3.45  -3.12  -454.282406    4      1      
iter:   4  01:41:34  -3.32  -3.25  -454.266055    4      1      
iter:   5  01:44:53  -3.59  -3.46  -454.260847    4      1      
iter:   6  01:48:12  -3.91  -3.69  -454.257831    4      1      
iter:   7  01:51:31  -4.59  -3.71  -454.257317    3      1      
iter:   8  01:54:49  -4.67  -3.82  -454.257101    4      1      
iter:   9  01:58:07  -5.34  -4.03  -454.256851    2      1      
iter:  10  02:01:25  -5.37  -4.11  -454.256815    3      1      
iter:  11  02:04:43  -5.78  -4.30  -454.256884    3      1      
iter:  12  02:08:00  -6.03  -4.44  -454.256716    2      1      
iter:  13  02:11:19  -6.64  -4.64  -454.256707    2      1      
iter:  14  02:14:38  -6.94  -4.69  -454.256717    3      1      
iter:  15  02:17:56  -7.07  -4.82  -454.256723    2      1      
iter:  16  02:21:13  -7.30  -5.01  -454.256729    3      1      
iter:  17  02:24:29  -7.55  -5.18  -454.256711    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880548, -28.594927, 0.290126) |e|*Ang

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

Kinetic:       +796.334967
Potential:     -754.027008
External:        +0.000000
XC:            -515.941484
Entropy (-ST):   -0.120134
Local:          +19.436881
--------------------------
Free energy:   -454.316778
Extrapolated:  -454.256711

Fermi level: -6.24229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.54878    0.21232
  0   319     -6.54827    0.21227
  0   320     -6.27189    0.12743
  0   321     -6.03158    0.02409

  1   318     -6.56528    0.42753
  1   319     -6.54878    0.42463
  1   320     -5.87852    0.01139
  1   321     -5.76123    0.00359



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38092
  1 Sn   -0.00000    0.00705   -2.36070
  2 Sn   -0.00000    0.01060    1.52872
  3 O    -2.38744   -0.00251   -0.73420
  4 O     2.38744   -0.00251   -0.73420
  5 O     0.00000   -0.00891   -0.04611
  6 O     0.00000   -0.00467    0.26707
  7 Sn   -0.00000    0.02721    0.78615
  8 Sn   -0.00000    0.02302    0.35738
  9 O    -0.90583    0.03034   -0.00544
 10 O     0.90583    0.03034   -0.00544
 11 O     0.00000   -0.01638   -0.28456
 12 O     0.00000   -0.00285    0.20899
 13 Sn    0.00000   -0.01249   -0.38020
 14 Sn    0.00000   -0.00372   -0.25806
 15 O     0.05701   -0.00346    0.08309
 16 O    -0.05701   -0.00346    0.08309
 17 O     0.00000   -0.00264    0.48332
 18 O    -0.00000    0.02117    0.00150
 19 Sn    0.00000   -0.00952    0.37638
 20 Sn    0.00000   -0.07572   -2.41573
 21 O    -0.65207    0.79822    0.59052
 22 O     0.65207    0.79822    0.59052
 23 O    -0.00000    0.04114   -0.18480
 24 O    -0.00000    0.00048    1.34492
 25 Sn    0.00000   -0.01758   -2.32160
 26 Sn    0.00000   -0.00324    1.47745
 27 O    -2.40975   -0.02047   -0.75187
 28 O     2.40975   -0.02047   -0.75187
 29 O    -0.00000    0.00722   -0.08310
 30 O    -0.00000    0.01181    0.33274
 31 Sn    0.00000   -0.04101    0.79628
 32 Sn    0.00000   -0.12166    0.13279
 33 O    -0.96031   -0.03532   -0.01448
 34 O     0.96031   -0.03532   -0.01448
 35 O     0.00000   -0.04464   -0.49009
 36 O    -0.00000    0.00617    0.23586
 37 Sn   -0.00000    0.00299   -0.40065
 38 Sn    0.00000   -0.02192   -0.25433
 39 O     0.07087   -0.00177    0.10582
 40 O    -0.07087   -0.00177    0.10582
 41 O     0.00000   -0.10904    0.35669
 42 O     0.00000   -0.12979   -0.03039
 43 Sn    0.00000   -0.00864    0.40373
 44 Sn   -0.00000    0.82320   -0.66520
 45 O    -0.65032   -0.77017    0.66423
 46 O     0.65032   -0.77017    0.66423
 47 O     0.00000   -0.18091   -0.25457
 48 O     0.00000   -0.00253    1.38506
 49 Sn   -0.00000    0.01050   -2.33020
 50 Sn    0.00000   -0.00722    1.51477
 51 O    -2.40950    0.02305   -0.74946
 52 O     2.40950    0.02305   -0.74946
 53 O    -0.00000    0.00079   -0.03000
 54 O     0.00000   -0.00701    0.28441
 55 Sn   -0.00000    0.01514    0.79029
 56 Sn   -0.00000    0.08545    0.13703
 57 O    -0.98983   -0.01414    0.04235
 58 O     0.98983   -0.01414    0.04235
 59 O    -0.00000    0.02283   -0.38585
 60 O     0.00000   -0.02610    0.24265
 61 Sn   -0.00000    0.03066   -0.34553
 62 Sn   -0.00000    0.01588   -0.25749
 63 O     0.05402    0.00640    0.07917
 64 O    -0.05402    0.00640    0.07917
 65 O    -0.00000    0.08337    0.31454
 66 O    -0.00000    0.11269   -0.03181
 67 Sn   -0.00000    0.00390    0.46114
 68 Sn    0.00000   -0.71056   -0.31726
 69 O    -0.15249   -0.06583    0.06748
 70 O     0.15249   -0.06583    0.06748
 71 O    -0.00000    0.15393   -0.25000
 72 O     0.00000   -1.27921    5.03015
 73 N    -0.00000    2.04800   -4.17133
 74 N     0.00000   -0.82001   -0.88963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.185197   26.111891    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.057584   27.379767    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.195527   28.517310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:33  -2.26   +inf  -454.514198    5      1      
iter:   2  02:33:52  -3.10  -2.85  -454.475438    4      1      
iter:   3  02:37:12  -3.46  -3.08  -454.461542    4      1      
iter:   4  02:40:31  -3.29  -3.20  -454.441750    4      1      
iter:   5  02:43:51  -3.51  -3.45  -454.434568    4      1      
iter:   6  02:47:07  -3.82  -3.68  -454.431440    4      1      
iter:   7  02:50:25  -4.52  -3.68  -454.430877    3      1      
iter:   8  02:53:44  -4.59  -3.78  -454.430312    4      1      
iter:   9  02:57:02  -5.39  -3.99  -454.430127    2      1      
iter:  10  03:00:21  -5.24  -4.06  -454.429798    3      1      
iter:  11  03:03:40  -5.62  -4.32  -454.429939    3      1      
iter:  12  03:06:59  -6.04  -4.46  -454.429865    2      1      
iter:  13  03:10:16  -6.50  -4.64  -454.429845    3      1      
iter:  14  03:13:35  -6.58  -4.70  -454.429804    3      1      
iter:  15  03:16:52  -6.94  -4.86  -454.429828    2      1      
iter:  16  03:20:09  -7.48  -4.98  -454.429842    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880594, -28.496546, 0.236320) |e|*Ang

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

Kinetic:       +797.858250
Potential:     -755.216213
External:        +0.000000
XC:            -516.453560
Entropy (-ST):   -0.120186
Local:          +19.441774
--------------------------
Free energy:   -454.489935
Extrapolated:  -454.429842

Fermi level: -6.28696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.59292    0.21227
  0   319     -6.59242    0.21222
  0   320     -6.31687    0.12760
  0   321     -6.07694    0.02424

  1   318     -6.60942    0.42744
  1   319     -6.59294    0.42453
  1   320     -5.92300    0.01137
  1   321     -5.80646    0.00361



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38166
  1 Sn   -0.00000    0.00706   -2.36192
  2 Sn   -0.00000    0.01060    1.52720
  3 O    -2.38762   -0.00251   -0.73421
  4 O     2.38762   -0.00251   -0.73421
  5 O     0.00000   -0.00891   -0.04545
  6 O     0.00000   -0.00467    0.26782
  7 Sn   -0.00000    0.02720    0.78517
  8 Sn   -0.00000    0.02303    0.35604
  9 O    -0.90581    0.03034   -0.00501
 10 O     0.90581    0.03034   -0.00501
 11 O     0.00000   -0.01639   -0.28358
 12 O     0.00000   -0.00287    0.21006
 13 Sn    0.00000   -0.01243   -0.38189
 14 Sn    0.00000   -0.00364   -0.26022
 15 O     0.05688   -0.00338    0.08365
 16 O    -0.05688   -0.00338    0.08365
 17 O     0.00000   -0.00285    0.48416
 18 O    -0.00000    0.02098    0.00298
 19 Sn    0.00000   -0.01173    0.37414
 20 Sn    0.00000   -0.07288   -2.42073
 21 O    -0.65209    0.79791    0.59325
 22 O     0.65209    0.79791    0.59325
 23 O    -0.00000    0.04022   -0.18143
 24 O    -0.00000    0.00048    1.34562
 25 Sn    0.00000   -0.01759   -2.32281
 26 Sn    0.00000   -0.00324    1.47593
 27 O    -2.40993   -0.02046   -0.75188
 28 O     2.40993   -0.02046   -0.75188
 29 O    -0.00000    0.00722   -0.08242
 30 O    -0.00000    0.01181    0.33348
 31 Sn    0.00000   -0.04099    0.79531
 32 Sn    0.00000   -0.12166    0.13151
 33 O    -0.96028   -0.03533   -0.01405
 34 O     0.96028   -0.03533   -0.01405
 35 O     0.00000   -0.04465   -0.48916
 36 O    -0.00000    0.00610    0.23683
 37 Sn   -0.00000    0.00307   -0.40213
 38 Sn    0.00000   -0.02176   -0.25566
 39 O     0.07077   -0.00194    0.10633
 40 O    -0.07077   -0.00194    0.10633
 41 O     0.00000   -0.10905    0.35735
 42 O     0.00000   -0.12991   -0.02998
 43 Sn    0.00000   -0.00636    0.40292
 44 Sn   -0.00000    0.82417   -0.66474
 45 O    -0.64979   -0.77013    0.66568
 46 O     0.64979   -0.77013    0.66568
 47 O     0.00000   -0.18200   -0.25415
 48 O     0.00000   -0.00251    1.38576
 49 Sn   -0.00000    0.01050   -2.33141
 50 Sn    0.00000   -0.00722    1.51325
 51 O    -2.40967    0.02305   -0.74947
 52 O     2.40967    0.02305   -0.74947
 53 O    -0.00000    0.00078   -0.02934
 54 O     0.00000   -0.00701    0.28515
 55 Sn   -0.00000    0.01514    0.78934
 56 Sn   -0.00000    0.08543    0.13572
 57 O    -0.98980   -0.01413    0.04278
 58 O     0.98980   -0.01413    0.04278
 59 O    -0.00000    0.02286   -0.38492
 60 O     0.00000   -0.02602    0.24369
 61 Sn   -0.00000    0.03053   -0.34688
 62 Sn   -0.00000    0.01564   -0.25890
 63 O     0.05400    0.00649    0.07967
 64 O    -0.05400    0.00649    0.07967
 65 O    -0.00000    0.08359    0.31554
 66 O    -0.00000    0.11303   -0.03069
 67 Sn   -0.00000    0.00378    0.46259
 68 Sn    0.00000   -0.71349   -0.31962
 69 O    -0.15249   -0.06543    0.06891
 70 O     0.15249   -0.06543    0.06891
 71 O    -0.00000    0.15594   -0.24938
 72 O     0.00000   -1.04347    4.05596
 73 N    -0.00000    1.78382   -3.11812
 74 N     0.00000   -0.76570   -1.01936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.183705   26.112609    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.088971   27.354971    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.208214   28.495000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:12  -2.24   +inf  -454.647520    5      1      
iter:   2  03:29:30  -3.08  -2.85  -454.606962    4      1      
iter:   3  03:32:46  -3.45  -3.08  -454.593778    4      1      
iter:   4  03:36:02  -3.27  -3.20  -454.573445    4      1      
iter:   5  03:39:20  -3.48  -3.45  -454.566100    4      1      
iter:   6  03:42:38  -3.79  -3.69  -454.563031    4      1      
iter:   7  03:45:54  -4.48  -3.68  -454.562559    3      1      
iter:   8  03:49:11  -4.54  -3.76  -454.561703    4      1      
iter:   9  03:52:28  -5.34  -3.99  -454.561567    2      1      
iter:  10  03:55:47  -5.21  -4.04  -454.561195    3      1      
iter:  11  03:59:05  -5.58  -4.31  -454.561290    3      1      
iter:  12  04:02:23  -5.96  -4.44  -454.561217    3      1      
iter:  13  04:05:43  -6.35  -4.65  -454.561188    3      1      
iter:  14  04:09:01  -6.64  -4.70  -454.561167    3      1      
iter:  15  04:12:18  -7.02  -4.78  -454.561182    2      1      
iter:  16  04:15:34  -7.37  -4.92  -454.561214    2      1      
iter:  17  04:18:48  -7.64  -5.05  -454.561218    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880607, -28.401886, 0.189026) |e|*Ang

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

Kinetic:       +799.692826
Potential:     -756.639053
External:        +0.000000
XC:            -516.997526
Entropy (-ST):   -0.120240
Local:          +19.442655
--------------------------
Free energy:   -454.621338
Extrapolated:  -454.561218

Fermi level: -6.32660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63214    0.21223
  0   319     -6.63164    0.21218
  0   320     -6.35675    0.12774
  0   321     -6.11718    0.02437

  1   318     -6.64864    0.42737
  1   319     -6.63216    0.42446
  1   320     -5.96246    0.01135
  1   321     -5.84670    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38242
  1 Sn   -0.00000    0.00706   -2.36300
  2 Sn   -0.00000    0.01060    1.52509
  3 O    -2.38791   -0.00251   -0.73433
  4 O     2.38791   -0.00251   -0.73433
  5 O     0.00000   -0.00891   -0.04483
  6 O     0.00000   -0.00468    0.26860
  7 Sn   -0.00000    0.02719    0.78414
  8 Sn   -0.00000    0.02303    0.35489
  9 O    -0.90576    0.03034   -0.00465
 10 O     0.90576    0.03034   -0.00465
 11 O     0.00000   -0.01640   -0.28280
 12 O     0.00000   -0.00288    0.21072
 13 Sn    0.00000   -0.01245   -0.38280
 14 Sn    0.00000   -0.00356   -0.26181
 15 O     0.05682   -0.00324    0.08409
 16 O    -0.05682   -0.00324    0.08409
 17 O     0.00000   -0.00302    0.48496
 18 O    -0.00000    0.02079    0.00487
 19 Sn    0.00000   -0.01345    0.37245
 20 Sn    0.00000   -0.07045   -2.41955
 21 O    -0.65252    0.79834    0.59554
 22 O     0.65252    0.79834    0.59554
 23 O    -0.00000    0.03946   -0.17778
 24 O    -0.00000    0.00048    1.34640
 25 Sn    0.00000   -0.01758   -2.32389
 26 Sn    0.00000   -0.00324    1.47382
 27 O    -2.41022   -0.02046   -0.75200
 28 O     2.41022   -0.02046   -0.75200
 29 O    -0.00000    0.00722   -0.08181
 30 O    -0.00000    0.01181    0.33424
 31 Sn    0.00000   -0.04098    0.79429
 32 Sn    0.00000   -0.12166    0.13040
 33 O    -0.96023   -0.03534   -0.01369
 34 O     0.96023   -0.03534   -0.01369
 35 O     0.00000   -0.04467   -0.48840
 36 O    -0.00000    0.00606    0.23744
 37 Sn   -0.00000    0.00322   -0.40287
 38 Sn    0.00000   -0.02164   -0.25651
 39 O     0.07072   -0.00214    0.10672
 40 O    -0.07072   -0.00214    0.10672
 41 O     0.00000   -0.10919    0.35797
 42 O     0.00000   -0.13001   -0.02978
 43 Sn    0.00000   -0.00419    0.40185
 44 Sn   -0.00000    0.82488   -0.66409
 45 O    -0.64966   -0.77065    0.66674
 46 O     0.64966   -0.77065    0.66674
 47 O     0.00000   -0.18317   -0.25362
 48 O     0.00000   -0.00251    1.38654
 49 Sn   -0.00000    0.01050   -2.33250
 50 Sn    0.00000   -0.00722    1.51113
 51 O    -2.40997    0.02305   -0.74958
 52 O     2.40997    0.02305   -0.74958
 53 O    -0.00000    0.00078   -0.02872
 54 O     0.00000   -0.00701    0.28592
 55 Sn   -0.00000    0.01513    0.78833
 56 Sn   -0.00000    0.08543    0.13458
 57 O    -0.98975   -0.01412    0.04314
 58 O     0.98975   -0.01412    0.04314
 59 O    -0.00000    0.02288   -0.38415
 60 O     0.00000   -0.02597    0.24436
 61 Sn   -0.00000    0.03040   -0.34765
 62 Sn   -0.00000    0.01545   -0.25997
 63 O     0.05407    0.00654    0.07998
 64 O    -0.05407    0.00654    0.07998
 65 O    -0.00000    0.08391    0.31643
 66 O    -0.00000    0.11334   -0.03033
 67 Sn   -0.00000    0.00334    0.46341
 68 Sn    0.00000   -0.71596   -0.32051
 69 O    -0.15250   -0.06520    0.06913
 70 O     0.15250   -0.06520    0.06913
 71 O    -0.00000    0.15776   -0.24847
 72 O     0.00000   -0.78563    2.91676
 73 N    -0.00000    1.37504   -1.95735
 74 N     0.00000   -0.65805   -0.98065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.180760   26.114218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.123183   27.334246    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.221937   28.475263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:52  -2.24   +inf  -454.727555    5      1      
iter:   2  04:28:11  -3.07  -2.87  -454.689734    4      1      
iter:   3  04:31:28  -3.44  -3.10  -454.677796    4      1      
iter:   4  04:34:48  -3.28  -3.22  -454.659231    4      1      
iter:   5  04:38:07  -3.50  -3.47  -454.652378    4      1      
iter:   6  04:41:25  -3.79  -3.70  -454.649379    4      1      
iter:   7  04:44:43  -4.48  -3.69  -454.648966    3      1      
iter:   8  04:48:01  -4.54  -3.76  -454.648087    4      1      
iter:   9  04:51:21  -5.25  -4.00  -454.647946    3      1      
iter:  10  04:54:38  -5.24  -4.05  -454.647611    3      1      
iter:  11  04:57:55  -5.67  -4.31  -454.647676    3      1      
iter:  12  05:01:14  -5.99  -4.44  -454.647572    2      1      
iter:  13  05:04:33  -6.36  -4.64  -454.647534    3      1      
iter:  14  05:07:49  -6.63  -4.68  -454.647529    3      1      
iter:  15  05:11:06  -7.04  -4.76  -454.647553    2      1      
iter:  16  05:14:22  -7.28  -4.92  -454.647583    2      1      
iter:  17  05:17:39  -7.58  -5.12  -454.647584    1      1      

Converged after 17 iterations.

Dipole moment: (-61.880611, -28.309858, 0.144779) |e|*Ang

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

Kinetic:       +801.729207
Potential:     -758.213941
External:        +0.000000
XC:            -517.547260
Entropy (-ST):   -0.120356
Local:          +19.444588
--------------------------
Free energy:   -454.707762
Extrapolated:  -454.647584

Fermi level: -6.36349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.66863    0.21219
  0   319     -6.66812    0.21214
  0   320     -6.39391    0.12788
  0   321     -6.15476    0.02452

  1   318     -6.68512    0.42731
  1   319     -6.66865    0.42438
  1   320     -5.99931    0.01135
  1   321     -5.88441    0.00366



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38340
  1 Sn   -0.00000    0.00705   -2.36352
  2 Sn   -0.00000    0.01060    1.52425
  3 O    -2.38796   -0.00251   -0.73387
  4 O     2.38796   -0.00251   -0.73387
  5 O     0.00000   -0.00891   -0.04430
  6 O     0.00000   -0.00468    0.26910
  7 Sn   -0.00000    0.02718    0.78346
  8 Sn   -0.00000    0.02304    0.35401
  9 O    -0.90575    0.03034   -0.00443
 10 O     0.90575    0.03034   -0.00443
 11 O     0.00000   -0.01641   -0.28232
 12 O     0.00000   -0.00289    0.21133
 13 Sn    0.00000   -0.01246   -0.38385
 14 Sn    0.00000   -0.00351   -0.26304
 15 O     0.05672   -0.00305    0.08438
 16 O    -0.05672   -0.00305    0.08438
 17 O     0.00000   -0.00315    0.48575
 18 O    -0.00000    0.02064    0.00679
 19 Sn    0.00000   -0.01489    0.36989
 20 Sn    0.00000   -0.06842   -2.42208
 21 O    -0.65226    0.79836    0.59621
 22 O     0.65226    0.79836    0.59621
 23 O    -0.00000    0.03899   -0.17520
 24 O    -0.00000    0.00047    1.34741
 25 Sn    0.00000   -0.01758   -2.32441
 26 Sn    0.00000   -0.00323    1.47299
 27 O    -2.41028   -0.02046   -0.75154
 28 O     2.41028   -0.02046   -0.75154
 29 O    -0.00000    0.00722   -0.08129
 30 O    -0.00000    0.01181    0.33474
 31 Sn    0.00000   -0.04096    0.79361
 32 Sn    0.00000   -0.12165    0.12955
 33 O    -0.96021   -0.03534   -0.01347
 34 O     0.96021   -0.03534   -0.01347
 35 O     0.00000   -0.04469   -0.48792
 36 O    -0.00000    0.00602    0.23797
 37 Sn   -0.00000    0.00334   -0.40379
 38 Sn    0.00000   -0.02151   -0.25727
 39 O     0.07060   -0.00235    0.10698
 40 O    -0.07060   -0.00235    0.10698
 41 O     0.00000   -0.10934    0.35857
 42 O     0.00000   -0.13006   -0.02969
 43 Sn    0.00000   -0.00242    0.39951
 44 Sn   -0.00000    0.82563   -0.66585
 45 O    -0.64886   -0.77066    0.66639
 46 O     0.64886   -0.77066    0.66639
 47 O     0.00000   -0.18427   -0.25424
 48 O     0.00000   -0.00251    1.38755
 49 Sn   -0.00000    0.01050   -2.33301
 50 Sn    0.00000   -0.00722    1.51031
 51 O    -2.41002    0.02305   -0.74912
 52 O     2.41002    0.02305   -0.74912
 53 O    -0.00000    0.00078   -0.02820
 54 O     0.00000   -0.00701    0.28643
 55 Sn   -0.00000    0.01513    0.78766
 56 Sn   -0.00000    0.08542    0.13371
 57 O    -0.98974   -0.01411    0.04336
 58 O     0.98974   -0.01411    0.04336
 59 O    -0.00000    0.02291   -0.38367
 60 O     0.00000   -0.02592    0.24494
 61 Sn   -0.00000    0.03030   -0.34848
 62 Sn   -0.00000    0.01527   -0.26095
 63 O     0.05409    0.00656    0.08013
 64 O    -0.05409    0.00656    0.08013
 65 O    -0.00000    0.08420    0.31726
 66 O    -0.00000    0.11354   -0.03041
 67 Sn   -0.00000    0.00303    0.46325
 68 Sn    0.00000   -0.71813   -0.32306
 69 O    -0.15223   -0.06505    0.06836
 70 O     0.15223   -0.06505    0.06836
 71 O    -0.00000    0.15922   -0.24902
 72 O     0.00000   -0.52164    1.65234
 73 N    -0.00000    1.02007   -0.87324
 74 N     0.00000   -0.48612   -0.89322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.174586   26.114672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.160332   27.319415    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.234367   28.460017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:23:44  -2.24   +inf  -454.740787    5      1      
iter:   2  05:27:04  -3.04  -2.99  -454.720045    4      1      
iter:   3  05:30:22  -3.42  -3.20  -454.712293    4      1      
iter:   4  05:33:40  -3.36  -3.33  -454.701072    4      1      
iter:   5  05:36:59  -3.63  -3.54  -454.697597    4      1      
iter:   6  05:40:18  -3.90  -3.76  -454.695186    4      1      
iter:   7  05:43:36  -4.50  -3.76  -454.694864    3      1      
iter:   8  05:46:55  -4.60  -3.80  -454.694374    4      1      
iter:   9  05:50:13  -5.23  -4.07  -454.694184    3      1      
iter:  10  05:53:32  -5.31  -4.14  -454.693920    3      1      
iter:  11  05:56:51  -5.92  -4.41  -454.694012    3      1      
iter:  12  06:00:10  -6.12  -4.53  -454.693996    2      1      
iter:  13  06:03:27  -6.50  -4.79  -454.693965    3      1      
iter:  14  06:06:43  -6.92  -4.84  -454.693962    2      1      
iter:  15  06:09:58  -7.33  -4.90  -454.693975    2      1      
iter:  16  06:13:14  -7.51  -5.05  -454.693981    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880592, -28.229352, 0.115889) |e|*Ang

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

Kinetic:       +803.460909
Potential:     -759.550568
External:        +0.000000
XC:            -517.985958
Entropy (-ST):   -0.120462
Local:          +19.441866
--------------------------
Free energy:   -454.754212
Extrapolated:  -454.693981

Fermi level: -6.38755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.69236    0.21216
  0   319     -6.69185    0.21211
  0   320     -6.41820    0.12801
  0   321     -6.17934    0.02463

  1   318     -6.70886    0.42726
  1   319     -6.69238    0.42432
  1   320     -6.02342    0.01136
  1   321     -5.90907    0.00368



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38387
  1 Sn   -0.00000    0.00705   -2.36385
  2 Sn   -0.00000    0.01060    1.52367
  3 O    -2.38786   -0.00251   -0.73336
  4 O     2.38786   -0.00251   -0.73336
  5 O     0.00000   -0.00891   -0.04370
  6 O     0.00000   -0.00468    0.26958
  7 Sn   -0.00000    0.02717    0.78306
  8 Sn   -0.00000    0.02304    0.35356
  9 O    -0.90572    0.03034   -0.00416
 10 O     0.90572    0.03034   -0.00416
 11 O     0.00000   -0.01642   -0.28188
 12 O     0.00000   -0.00289    0.21180
 13 Sn    0.00000   -0.01248   -0.38465
 14 Sn    0.00000   -0.00349   -0.26415
 15 O     0.05668   -0.00291    0.08463
 16 O    -0.05668   -0.00291    0.08463
 17 O     0.00000   -0.00322    0.48620
 18 O    -0.00000    0.02054    0.00792
 19 Sn    0.00000   -0.01622    0.36808
 20 Sn    0.00000   -0.06672   -2.42297
 21 O    -0.65226    0.79832    0.59695
 22 O     0.65226    0.79832    0.59695
 23 O    -0.00000    0.03892   -0.17405
 24 O    -0.00000    0.00047    1.34788
 25 Sn    0.00000   -0.01757   -2.32474
 26 Sn    0.00000   -0.00323    1.47242
 27 O    -2.41018   -0.02046   -0.75103
 28 O     2.41018   -0.02046   -0.75103
 29 O    -0.00000    0.00722   -0.08069
 30 O    -0.00000    0.01181    0.33522
 31 Sn    0.00000   -0.04095    0.79322
 32 Sn    0.00000   -0.12165    0.12913
 33 O    -0.96018   -0.03535   -0.01322
 34 O     0.96018   -0.03535   -0.01322
 35 O     0.00000   -0.04471   -0.48750
 36 O    -0.00000    0.00599    0.23838
 37 Sn   -0.00000    0.00344   -0.40451
 38 Sn    0.00000   -0.02139   -0.25802
 39 O     0.07055   -0.00249    0.10722
 40 O    -0.07055   -0.00249    0.10722
 41 O     0.00000   -0.10942    0.35890
 42 O     0.00000   -0.13008   -0.02951
 43 Sn    0.00000   -0.00115    0.39754
 44 Sn   -0.00000    0.82628   -0.66661
 45 O    -0.64848   -0.77053    0.66642
 46 O     0.64848   -0.77053    0.66642
 47 O     0.00000   -0.18508   -0.25459
 48 O     0.00000   -0.00251    1.38802
 49 Sn   -0.00000    0.01049   -2.33334
 50 Sn    0.00000   -0.00722    1.50973
 51 O    -2.40992    0.02304   -0.74861
 52 O     2.40992    0.02304   -0.74861
 53 O    -0.00000    0.00079   -0.02760
 54 O     0.00000   -0.00701    0.28690
 55 Sn   -0.00000    0.01512    0.78728
 56 Sn   -0.00000    0.08541    0.13327
 57 O    -0.98971   -0.01411    0.04361
 58 O     0.98971   -0.01411    0.04361
 59 O    -0.00000    0.02293   -0.38323
 60 O     0.00000   -0.02589    0.24540
 61 Sn   -0.00000    0.03023   -0.34908
 62 Sn   -0.00000    0.01514   -0.26178
 63 O     0.05413    0.00656    0.08032
 64 O    -0.05413    0.00656    0.08032
 65 O    -0.00000    0.08437    0.31775
 66 O    -0.00000    0.11368   -0.03035
 67 Sn   -0.00000    0.00310    0.46323
 68 Sn    0.00000   -0.71975   -0.32417
 69 O    -0.15219   -0.06496    0.06828
 70 O     0.15219   -0.06496    0.06828
 71 O    -0.00000    0.16000   -0.24997
 72 O     0.00000   -0.26920    0.62390
 73 N    -0.00000    0.52836   -0.08882
 74 N     0.00000   -0.31116   -0.60417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.167196   26.114730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.198329   27.306915    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.246542   28.447044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:17  -2.22   +inf  -454.737929    5      1      
iter:   2  06:22:35  -3.01  -3.11  -454.726493    4      1      
iter:   3  06:25:54  -3.40  -3.30  -454.721213    4      1      
iter:   4  06:29:13  -3.40  -3.42  -454.714321    4      1      
iter:   5  06:32:32  -3.72  -3.59  -454.712363    3      1      
iter:   6  06:35:50  -4.02  -3.81  -454.710516    4      1      
iter:   7  06:39:09  -4.50  -3.82  -454.710393    3      1      
iter:   8  06:42:28  -4.66  -3.85  -454.710110    4      1      
iter:   9  06:45:46  -5.27  -4.14  -454.709932    3      1      
iter:  10  06:49:05  -5.42  -4.21  -454.709750    3      1      
iter:  11  06:52:24  -5.88  -4.53  -454.709810    3      1      
iter:  12  06:55:44  -6.25  -4.60  -454.709845    2      1      
iter:  13  06:59:02  -6.51  -4.89  -454.709815    2      1      
iter:  14  07:02:19  -7.04  -4.95  -454.709791    3      1      
iter:  15  07:05:35  -7.34  -5.11  -454.709801    2      1      
iter:  16  07:08:51  -7.67  -5.21  -454.709822    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880582, -28.159099, 0.093957) |e|*Ang

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

Kinetic:       +804.873252
Potential:     -760.636258
External:        +0.000000
XC:            -518.327746
Entropy (-ST):   -0.120486
Local:          +19.441173
--------------------------
Free energy:   -454.770065
Extrapolated:  -454.709822

Fermi level: -6.40580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.71044    0.21214
  0   319     -6.70995    0.21209
  0   320     -6.43657    0.12807
  0   321     -6.19782    0.02468

  1   318     -6.72694    0.42723
  1   319     -6.71047    0.42428
  1   320     -6.04163    0.01135
  1   321     -5.92754    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38452
  1 Sn   -0.00000    0.00705   -2.36409
  2 Sn   -0.00000    0.01060    1.52323
  3 O    -2.38797   -0.00251   -0.73315
  4 O     2.38797   -0.00251   -0.73315
  5 O     0.00000   -0.00891   -0.04336
  6 O     0.00000   -0.00468    0.27005
  7 Sn   -0.00000    0.02717    0.78269
  8 Sn   -0.00000    0.02305    0.35308
  9 O    -0.90569    0.03035   -0.00392
 10 O     0.90569    0.03035   -0.00392
 11 O     0.00000   -0.01641   -0.28157
 12 O     0.00000   -0.00288    0.21199
 13 Sn    0.00000   -0.01253   -0.38509
 14 Sn    0.00000   -0.00349   -0.26486
 15 O     0.05667   -0.00284    0.08467
 16 O    -0.05667   -0.00284    0.08467
 17 O     0.00000   -0.00325    0.48644
 18 O    -0.00000    0.02050    0.00874
 19 Sn    0.00000   -0.01721    0.36617
 20 Sn    0.00000   -0.06559   -2.42312
 21 O    -0.65245    0.79848    0.59700
 22 O     0.65245    0.79848    0.59700
 23 O    -0.00000    0.03913   -0.17426
 24 O    -0.00000    0.00047    1.34849
 25 Sn    0.00000   -0.01757   -2.32498
 26 Sn    0.00000   -0.00325    1.47195
 27 O    -2.41028   -0.02046   -0.75082
 28 O     2.41028   -0.02046   -0.75082
 29 O    -0.00000    0.00722   -0.08031
 30 O    -0.00000    0.01181    0.33568
 31 Sn    0.00000   -0.04094    0.79286
 32 Sn    0.00000   -0.12165    0.12868
 33 O    -0.96015   -0.03536   -0.01297
 34 O     0.96015   -0.03536   -0.01297
 35 O     0.00000   -0.04472   -0.48719
 36 O    -0.00000    0.00597    0.23856
 37 Sn   -0.00000    0.00353   -0.40491
 38 Sn    0.00000   -0.02129   -0.25846
 39 O     0.07051   -0.00256    0.10726
 40 O    -0.07051   -0.00256    0.10726
 41 O     0.00000   -0.10947    0.35905
 42 O     0.00000   -0.13015   -0.02922
 43 Sn    0.00000   -0.00038    0.39525
 44 Sn   -0.00000    0.82682   -0.66823
 45 O    -0.64845   -0.77054    0.66618
 46 O     0.64845   -0.77054    0.66618
 47 O     0.00000   -0.18577   -0.25545
 48 O     0.00000   -0.00251    1.38863
 49 Sn   -0.00000    0.01049   -2.33360
 50 Sn    0.00000   -0.00721    1.50925
 51 O    -2.41002    0.02304   -0.74840
 52 O     2.41002    0.02304   -0.74840
 53 O    -0.00000    0.00078   -0.02721
 54 O     0.00000   -0.00701    0.28736
 55 Sn   -0.00000    0.01512    0.78693
 56 Sn   -0.00000    0.08541    0.13281
 57 O    -0.98967   -0.01411    0.04386
 58 O     0.98967   -0.01411    0.04386
 59 O    -0.00000    0.02293   -0.38293
 60 O     0.00000   -0.02587    0.24560
 61 Sn   -0.00000    0.03018   -0.34944
 62 Sn   -0.00000    0.01504   -0.26219
 63 O     0.05416    0.00657    0.08033
 64 O    -0.05416    0.00657    0.08033
 65 O    -0.00000    0.08447    0.31798
 66 O    -0.00000    0.11382   -0.03026
 67 Sn   -0.00000    0.00330    0.46260
 68 Sn    0.00000   -0.72083   -0.32570
 69 O    -0.15221   -0.06504    0.06776
 70 O     0.15221   -0.06504    0.06776
 71 O    -0.00000    0.16033   -0.25162
 72 O     0.00000   -0.06123   -0.25256
 73 N    -0.00000    0.14618    0.57006
 74 N     0.00000   -0.08425   -0.36672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.159785   26.114666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.236309   27.294365    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.258491   28.433976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:14:56  -2.20   +inf  -454.721930    4      1      
iter:   2  07:18:16  -2.98  -3.18  -454.714261    4      1      
iter:   3  07:21:34  -3.39  -3.35  -454.710140    4      1      
iter:   4  07:24:52  -3.42  -3.47  -454.704981    4      1      
iter:   5  07:28:11  -3.75  -3.62  -454.703295    3      1      
iter:   6  07:31:30  -4.09  -3.83  -454.701829    3      1      
iter:   7  07:34:49  -4.53  -3.85  -454.701886    3      1      
iter:   8  07:38:07  -4.70  -3.89  -454.701641    3      1      
iter:   9  07:41:25  -5.30  -4.18  -454.701505    2      1      
iter:  10  07:44:45  -5.49  -4.25  -454.701363    2      1      
iter:  11  07:48:04  -5.81  -4.56  -454.701397    3      1      
iter:  12  07:51:23  -6.26  -4.63  -454.701432    2      1      
iter:  13  07:54:42  -6.41  -4.86  -454.701395    2      1      
iter:  14  07:57:58  -7.09  -5.00  -454.701356    2      1      
iter:  15  08:01:15  -7.28  -5.10  -454.701366    2      1      
iter:  16  08:04:32  -7.58  -5.22  -454.701397    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880582, -28.097945, 0.075818) |e|*Ang

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

Kinetic:       +806.162653
Potential:     -761.621644
External:        +0.000000
XC:            -518.622951
Entropy (-ST):   -0.120501
Local:          +19.440795
--------------------------
Free energy:   -454.761647
Extrapolated:  -454.701397

Fermi level: -6.42096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.72543    0.21212
  0   319     -6.72493    0.21207
  0   320     -6.45185    0.12813
  0   321     -6.21319    0.02473

  1   318     -6.74193    0.42720
  1   319     -6.72546    0.42425
  1   320     -6.05673    0.01134
  1   321     -5.94286    0.00370



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38498
  1 Sn   -0.00000    0.00705   -2.36442
  2 Sn   -0.00000    0.01060    1.52267
  3 O    -2.38813   -0.00250   -0.73305
  4 O     2.38813   -0.00250   -0.73305
  5 O     0.00000   -0.00891   -0.04306
  6 O     0.00000   -0.00468    0.27037
  7 Sn   -0.00000    0.02716    0.78227
  8 Sn   -0.00000    0.02305    0.35254
  9 O    -0.90567    0.03035   -0.00378
 10 O     0.90567    0.03035   -0.00378
 11 O     0.00000   -0.01640   -0.28125
 12 O     0.00000   -0.00288    0.21224
 13 Sn    0.00000   -0.01256   -0.38554
 14 Sn    0.00000   -0.00350   -0.26555
 15 O     0.05665   -0.00277    0.08473
 16 O    -0.05665   -0.00277    0.08473
 17 O     0.00000   -0.00326    0.48664
 18 O    -0.00000    0.02048    0.00935
 19 Sn    0.00000   -0.01819    0.36520
 20 Sn    0.00000   -0.06494   -2.42259
 21 O    -0.65247    0.79854    0.59725
 22 O     0.65247    0.79854    0.59725
 23 O    -0.00000    0.03946   -0.17350
 24 O    -0.00000    0.00047    1.34897
 25 Sn    0.00000   -0.01757   -2.32531
 26 Sn    0.00000   -0.00324    1.47141
 27 O    -2.41044   -0.02046   -0.75072
 28 O     2.41044   -0.02046   -0.75072
 29 O    -0.00000    0.00722   -0.08001
 30 O    -0.00000    0.01181    0.33600
 31 Sn    0.00000   -0.04093    0.79243
 32 Sn    0.00000   -0.12165    0.12817
 33 O    -0.96013   -0.03536   -0.01283
 34 O     0.96013   -0.03536   -0.01283
 35 O     0.00000   -0.04473   -0.48689
 36 O    -0.00000    0.00594    0.23880
 37 Sn   -0.00000    0.00359   -0.40533
 38 Sn    0.00000   -0.02121   -0.25887
 39 O     0.07046   -0.00261    0.10732
 40 O    -0.07046   -0.00261    0.10732
 41 O     0.00000   -0.10953    0.35922
 42 O     0.00000   -0.13019   -0.02900
 43 Sn   -0.00000    0.00029    0.39359
 44 Sn   -0.00000    0.82739   -0.66956
 45 O    -0.64829   -0.77046    0.66626
 46 O     0.64829   -0.77046    0.66626
 47 O     0.00000   -0.18651   -0.25536
 48 O     0.00000   -0.00251    1.38910
 49 Sn   -0.00000    0.01049   -2.33392
 50 Sn    0.00000   -0.00722    1.50871
 51 O    -2.41018    0.02304   -0.74830
 52 O     2.41018    0.02304   -0.74830
 53 O    -0.00000    0.00078   -0.02692
 54 O     0.00000   -0.00701    0.28768
 55 Sn   -0.00000    0.01512    0.78651
 56 Sn   -0.00000    0.08541    0.13230
 57 O    -0.98965   -0.01410    0.04400
 58 O     0.98965   -0.01410    0.04400
 59 O    -0.00000    0.02294   -0.38263
 60 O     0.00000   -0.02585    0.24585
 61 Sn   -0.00000    0.03016   -0.34985
 62 Sn   -0.00000    0.01497   -0.26253
 63 O     0.05417    0.00654    0.08036
 64 O    -0.05417    0.00654    0.08036
 65 O    -0.00000    0.08454    0.31819
 66 O    -0.00000    0.11390   -0.03033
 67 Sn   -0.00000    0.00361    0.46242
 68 Sn    0.00000   -0.72164   -0.32652
 69 O    -0.15214   -0.06511    0.06757
 70 O     0.15214   -0.06511    0.06757
 71 O    -0.00000    0.16066   -0.25254
 72 O    -0.00000    0.08638   -1.10610
 73 N     0.00000   -0.22883    1.18876
 74 N    -0.00000    0.15358   -0.18156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.150960   26.114239    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.274105   27.281272    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.271015   28.420391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:33  -2.18   +inf  -454.682248    4      1      
iter:   2  08:13:53  -2.94  -3.25  -454.677813    4      1      
iter:   3  08:17:13  -3.35  -3.40  -454.674796    4      1      
iter:   4  08:20:33  -3.43  -3.53  -454.671132    4      1      
iter:   5  08:23:51  -3.77  -3.65  -454.669581    3      1      
iter:   6  08:27:09  -4.13  -3.86  -454.668493    3      1      
iter:   7  08:30:26  -4.55  -3.88  -454.668787    3      1      
iter:   8  08:33:45  -4.76  -3.96  -454.668527    3      1      
iter:   9  08:37:04  -5.28  -4.23  -454.668362    2      1      
iter:  10  08:40:22  -5.62  -4.31  -454.668308    2      1      
iter:  11  08:43:41  -5.87  -4.47  -454.668336    3      1      
iter:  12  08:47:00  -6.02  -4.68  -454.668344    3      1      
iter:  13  08:50:19  -6.46  -4.89  -454.668314    2      1      
iter:  14  08:53:36  -7.03  -4.95  -454.668272    2      1      
iter:  15  08:56:52  -7.38  -5.11  -454.668277    2      1      
iter:  16  09:00:09  -7.74  -5.23  -454.668315    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880576, -28.045930, 0.061008) |e|*Ang

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

Kinetic:       +807.298141
Potential:     -762.482994
External:        +0.000000
XC:            -518.866658
Entropy (-ST):   -0.120482
Local:          +19.443436
--------------------------
Free energy:   -454.728556
Extrapolated:  -454.668315

Fermi level: -6.43333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73770    0.21211
  0   319     -6.73722    0.21207
  0   320     -6.46429    0.12818
  0   321     -6.22558    0.02473

  1   318     -6.75421    0.42718
  1   319     -6.73773    0.42423
  1   320     -6.06906    0.01134
  1   321     -5.95511    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38543
  1 Sn   -0.00000    0.00705   -2.36482
  2 Sn   -0.00000    0.01060    1.52221
  3 O    -2.38813   -0.00250   -0.73282
  4 O     2.38813   -0.00250   -0.73282
  5 O     0.00000   -0.00891   -0.04285
  6 O     0.00000   -0.00468    0.27066
  7 Sn   -0.00000    0.02715    0.78188
  8 Sn   -0.00000    0.02305    0.35207
  9 O    -0.90562    0.03035   -0.00373
 10 O     0.90562    0.03035   -0.00373
 11 O     0.00000   -0.01641   -0.28112
 12 O     0.00000   -0.00288    0.21234
 13 Sn    0.00000   -0.01262   -0.38563
 14 Sn    0.00000   -0.00353   -0.26609
 15 O     0.05669   -0.00271    0.08474
 16 O    -0.05669   -0.00271    0.08474
 17 O     0.00000   -0.00322    0.48679
 18 O    -0.00000    0.02051    0.00975
 19 Sn    0.00000   -0.01924    0.36452
 20 Sn    0.00000   -0.06501   -2.42003
 21 O    -0.65268    0.79881    0.59730
 22 O     0.65268    0.79881    0.59730
 23 O    -0.00000    0.03989   -0.17284
 24 O    -0.00000    0.00046    1.34941
 25 Sn    0.00000   -0.01757   -2.32571
 26 Sn    0.00000   -0.00325    1.47094
 27 O    -2.41044   -0.02047   -0.75048
 28 O     2.41044   -0.02047   -0.75048
 29 O    -0.00000    0.00722   -0.07980
 30 O    -0.00000    0.01181    0.33628
 31 Sn    0.00000   -0.04093    0.79203
 32 Sn    0.00000   -0.12164    0.12773
 33 O    -0.96008   -0.03536   -0.01278
 34 O     0.96008   -0.03536   -0.01278
 35 O     0.00000   -0.04474   -0.48675
 36 O    -0.00000    0.00591    0.23890
 37 Sn   -0.00000    0.00364   -0.40542
 38 Sn    0.00000   -0.02113   -0.25911
 39 O     0.07048   -0.00263    0.10734
 40 O    -0.07048   -0.00263    0.10734
 41 O     0.00000   -0.10961    0.35936
 42 O     0.00000   -0.13031   -0.02881
 43 Sn   -0.00000    0.00089    0.39184
 44 Sn   -0.00000    0.82797   -0.67099
 45 O    -0.64839   -0.77051    0.66619
 46 O     0.64839   -0.77051    0.66619
 47 O     0.00000   -0.18721   -0.25526
 48 O     0.00000   -0.00252    1.38955
 49 Sn   -0.00000    0.01049   -2.33434
 50 Sn    0.00000   -0.00721    1.50824
 51 O    -2.41018    0.02305   -0.74806
 52 O     2.41018    0.02305   -0.74806
 53 O    -0.00000    0.00078   -0.02670
 54 O     0.00000   -0.00701    0.28797
 55 Sn   -0.00000    0.01513    0.78611
 56 Sn   -0.00000    0.08541    0.13186
 57 O    -0.98961   -0.01410    0.04405
 58 O     0.98961   -0.01410    0.04405
 59 O    -0.00000    0.02296   -0.38249
 60 O     0.00000   -0.02584    0.24594
 61 Sn   -0.00000    0.03017   -0.34998
 62 Sn   -0.00000    0.01492   -0.26262
 63 O     0.05423    0.00651    0.08032
 64 O    -0.05423    0.00651    0.08032
 65 O    -0.00000    0.08459    0.31826
 66 O    -0.00000    0.11400   -0.03053
 67 Sn   -0.00000    0.00403    0.46224
 68 Sn    0.00000   -0.72200   -0.32692
 69 O    -0.15214   -0.06526    0.06723
 70 O     0.15214   -0.06526    0.06723
 71 O    -0.00000    0.16090   -0.25307
 72 O    -0.00000    0.16334   -1.91275
 73 N     0.00000   -0.62389    1.88209
 74 N    -0.00000    0.37437   -0.00946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.142445   26.113915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.311896   27.268161    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.283540   28.406813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:12  -2.17   +inf  -454.625209    4      1      
iter:   2  09:09:32  -2.92  -3.33  -454.623445    4      1      
iter:   3  09:12:49  -3.33  -3.47  -454.621308    3      1      
iter:   4  09:16:08  -3.45  -3.60  -454.618943    4      1      
iter:   5  09:19:27  -3.79  -3.69  -454.617423    3      1      
iter:   6  09:22:46  -4.17  -3.90  -454.616647    3      1      
iter:   7  09:26:04  -4.57  -3.93  -454.617197    3      1      
iter:   8  09:29:22  -4.87  -4.09  -454.616926    3      1      
iter:   9  09:32:41  -5.18  -4.28  -454.616636    3      1      
iter:  10  09:36:00  -5.62  -4.38  -454.616716    2      1      
iter:  11  09:39:19  -5.89  -4.60  -454.616752    3      1      
iter:  12  09:42:38  -6.10  -4.89  -454.616739    2      1      
iter:  13  09:45:57  -6.60  -4.95  -454.616704    2      1      
iter:  14  09:49:16  -7.00  -5.05  -454.616708    2      1      
iter:  15  09:52:33  -7.38  -5.34  -454.616711    2      1      
iter:  16  09:55:49  -7.77  -5.45  -454.616711    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880574, -28.000728, 0.050529) |e|*Ang

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

Kinetic:       +808.256771
Potential:     -763.199577
External:        +0.000000
XC:            -519.058339
Entropy (-ST):   -0.120463
Local:          +19.444666
--------------------------
Free energy:   -454.676943
Extrapolated:  -454.616711

Fermi level: -6.44210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74637    0.21210
  0   319     -6.74587    0.21205
  0   320     -6.47317    0.12823
  0   321     -6.23438    0.02474

  1   318     -6.76287    0.42717
  1   319     -6.74639    0.42421
  1   320     -6.07781    0.01134
  1   321     -5.96374    0.00369



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38529
  1 Sn   -0.00000    0.00704   -2.36536
  2 Sn   -0.00000    0.01060    1.52144
  3 O    -2.38808   -0.00250   -0.73287
  4 O     2.38808   -0.00250   -0.73287
  5 O     0.00000   -0.00891   -0.04254
  6 O     0.00000   -0.00468    0.27096
  7 Sn   -0.00000    0.02715    0.78156
  8 Sn   -0.00000    0.02304    0.35178
  9 O    -0.90560    0.03035   -0.00364
 10 O     0.90560    0.03035   -0.00364
 11 O     0.00000   -0.01640   -0.28084
 12 O     0.00000   -0.00286    0.21253
 13 Sn    0.00000   -0.01266   -0.38592
 14 Sn    0.00000   -0.00358   -0.26668
 15 O     0.05670   -0.00263    0.08487
 16 O    -0.05670   -0.00263    0.08487
 17 O     0.00000   -0.00316    0.48680
 18 O    -0.00000    0.02055    0.01034
 19 Sn    0.00000   -0.02014    0.36484
 20 Sn    0.00000   -0.06526   -2.41616
 21 O    -0.65282    0.79888    0.59800
 22 O     0.65282    0.79888    0.59800
 23 O    -0.00000    0.04055   -0.17152
 24 O    -0.00000    0.00047    1.34930
 25 Sn    0.00000   -0.01756   -2.32626
 26 Sn    0.00000   -0.00324    1.47018
 27 O    -2.41039   -0.02047   -0.75054
 28 O     2.41039   -0.02047   -0.75054
 29 O    -0.00000    0.00721   -0.07952
 30 O    -0.00000    0.01181    0.33659
 31 Sn    0.00000   -0.04093    0.79170
 32 Sn    0.00000   -0.12164    0.12744
 33 O    -0.96006   -0.03536   -0.01269
 34 O     0.96006   -0.03536   -0.01269
 35 O     0.00000   -0.04475   -0.48648
 36 O    -0.00000    0.00589    0.23911
 37 Sn   -0.00000    0.00365   -0.40576
 38 Sn    0.00000   -0.02106   -0.25959
 39 O     0.07045   -0.00266    0.10750
 40 O    -0.07045   -0.00266    0.10750
 41 O     0.00000   -0.10964    0.35955
 42 O     0.00000   -0.13035   -0.02848
 43 Sn   -0.00000    0.00123    0.39122
 44 Sn   -0.00000    0.82843   -0.67092
 45 O    -0.64852   -0.77046    0.66712
 46 O     0.64852   -0.77046    0.66712
 47 O     0.00000   -0.18803   -0.25422
 48 O     0.00000   -0.00252    1.38944
 49 Sn   -0.00000    0.01049   -2.33488
 50 Sn    0.00000   -0.00722    1.50748
 51 O    -2.41014    0.02304   -0.74812
 52 O     2.41014    0.02304   -0.74812
 53 O    -0.00000    0.00079   -0.02642
 54 O     0.00000   -0.00701    0.28827
 55 Sn   -0.00000    0.01513    0.78580
 56 Sn   -0.00000    0.08541    0.13157
 57 O    -0.98959   -0.01411    0.04413
 58 O     0.98959   -0.01411    0.04413
 59 O    -0.00000    0.02296   -0.38223
 60 O     0.00000   -0.02582    0.24613
 61 Sn   -0.00000    0.03019   -0.35025
 62 Sn   -0.00000    0.01489   -0.26294
 63 O     0.05427    0.00646    0.08045
 64 O    -0.05427    0.00646    0.08045
 65 O    -0.00000    0.08456    0.31841
 66 O    -0.00000    0.11400   -0.03064
 67 Sn   -0.00000    0.00458    0.46291
 68 Sn    0.00000   -0.72211   -0.32600
 69 O    -0.15230   -0.06543    0.06783
 70 O     0.15230   -0.06543    0.06783
 71 O    -0.00000    0.16108   -0.25311
 72 O    -0.00000    0.22024   -2.65956
 73 N     0.00000   -0.85437    2.41360
 74 N    -0.00000    0.61158    0.13797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.134610   26.112462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.349851   27.255535    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.294313   28.394030    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:54  -2.16   +inf  -454.553379    4      1      
iter:   2  10:05:14  -2.90  -3.53  -454.554838    3      1      
iter:   3  10:08:34  -3.27  -3.63  -454.553305    3      1      
iter:   4  10:11:53  -3.50  -3.79  -454.552980    3      1      
iter:   5  10:15:11  -3.90  -3.89  -454.552625    3      1      
iter:   6  10:18:30  -4.25  -3.97  -454.551334    3      1      
iter:   7  10:21:48  -4.52  -4.15  -454.551846    3      1      
iter:   8  10:25:07  -4.99  -4.33  -454.551860    2      1      
iter:   9  10:28:27  -5.37  -4.39  -454.551757    3      1      
iter:  10  10:31:46  -5.62  -4.59  -454.551631    2      1      
iter:  11  10:35:06  -5.99  -4.78  -454.551543    2      1      
iter:  12  10:38:25  -6.21  -4.90  -454.551538    2      1      
iter:  13  10:41:43  -6.34  -5.14  -454.551589    2      1      
iter:  14  10:45:00  -6.94  -5.29  -454.551580    2      1      
iter:  15  10:48:17  -7.21  -5.43  -454.551597    2      1      
iter:  16  10:51:35  -7.57  -5.49  -454.551606    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880554, -27.962895, 0.047287) |e|*Ang

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

Kinetic:       +808.776047
Potential:     -763.571970
External:        +0.000000
XC:            -519.141083
Entropy (-ST):   -0.120363
Local:          +19.445582
--------------------------
Free energy:   -454.611788
Extrapolated:  -454.551606

Fermi level: -6.44479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74906    0.21210
  0   319     -6.74855    0.21205
  0   320     -6.47585    0.12823
  0   321     -6.23684    0.02469

  1   318     -6.76556    0.42717
  1   319     -6.74908    0.42421
  1   320     -6.08038    0.01132
  1   321     -5.96590    0.00367



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38585
  1 Sn   -0.00000    0.00704   -2.36535
  2 Sn   -0.00000    0.01060    1.52150
  3 O    -2.38823   -0.00250   -0.73260
  4 O     2.38823   -0.00250   -0.73260
  5 O     0.00000   -0.00891   -0.04233
  6 O     0.00000   -0.00468    0.27107
  7 Sn   -0.00000    0.02715    0.78136
  8 Sn   -0.00000    0.02304    0.35157
  9 O    -0.90559    0.03035   -0.00358
 10 O     0.90559    0.03035   -0.00358
 11 O     0.00000   -0.01639   -0.28078
 12 O     0.00000   -0.00284    0.21259
 13 Sn    0.00000   -0.01272   -0.38596
 14 Sn    0.00000   -0.00364   -0.26690
 15 O     0.05671   -0.00258    0.08483
 16 O    -0.05671   -0.00258    0.08483
 17 O     0.00000   -0.00306    0.48693
 18 O    -0.00000    0.02064    0.01096
 19 Sn    0.00000   -0.02057    0.36334
 20 Sn    0.00000   -0.06603   -2.41408
 21 O    -0.65295    0.79913    0.59715
 22 O     0.65295    0.79913    0.59715
 23 O    -0.00000    0.04146   -0.17269
 24 O    -0.00000    0.00047    1.34987
 25 Sn    0.00000   -0.01757   -2.32626
 26 Sn    0.00000   -0.00323    1.47026
 27 O    -2.41054   -0.02046   -0.75026
 28 O     2.41054   -0.02046   -0.75026
 29 O    -0.00000    0.00722   -0.07933
 30 O    -0.00000    0.01181    0.33669
 31 Sn    0.00000   -0.04093    0.79149
 32 Sn    0.00000   -0.12164    0.12722
 33 O    -0.96005   -0.03536   -0.01263
 34 O     0.96005   -0.03536   -0.01263
 35 O     0.00000   -0.04476   -0.48641
 36 O    -0.00000    0.00588    0.23918
 37 Sn   -0.00000    0.00366   -0.40588
 38 Sn    0.00000   -0.02101   -0.25982
 39 O     0.07041   -0.00264    0.10750
 40 O    -0.07041   -0.00264    0.10750
 41 O     0.00000   -0.10966    0.35983
 42 O     0.00000   -0.13037   -0.02779
 43 Sn   -0.00000    0.00113    0.38855
 44 Sn   -0.00000    0.82866   -0.67393
 45 O    -0.64874   -0.77042    0.66679
 46 O     0.64874   -0.77042    0.66679
 47 O     0.00000   -0.18848   -0.25490
 48 O     0.00000   -0.00251    1.39001
 49 Sn   -0.00000    0.01049   -2.33486
 50 Sn    0.00000   -0.00723    1.50756
 51 O    -2.41028    0.02304   -0.74785
 52 O     2.41028    0.02304   -0.74785
 53 O    -0.00000    0.00078   -0.02624
 54 O     0.00000   -0.00701    0.28837
 55 Sn   -0.00000    0.01513    0.78560
 56 Sn   -0.00000    0.08541    0.13137
 57 O    -0.98958   -0.01411    0.04419
 58 O     0.98958   -0.01411    0.04419
 59 O    -0.00000    0.02295   -0.38216
 60 O     0.00000   -0.02583    0.24618
 61 Sn   -0.00000    0.03024   -0.35036
 62 Sn   -0.00000    0.01490   -0.26301
 63 O     0.05426    0.00639    0.08043
 64 O    -0.05426    0.00639    0.08043
 65 O    -0.00000    0.08449    0.31856
 66 O    -0.00000    0.11392   -0.03057
 67 Sn   -0.00000    0.00511    0.46152
 68 Sn    0.00000   -0.72165   -0.32759
 69 O    -0.15234   -0.06574    0.06730
 70 O     0.15234   -0.06574    0.06730
 71 O    -0.00000    0.16072   -0.25494
 72 O    -0.00000    0.29099   -3.14948
 73 N     0.00000   -1.15113    2.86443
 74 N    -0.00000    0.84185    0.26035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.126122   26.113008    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.388107   27.243855    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.308380   28.381245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:40  -2.15   +inf  -454.472925    4      1      
iter:   2  11:00:59  -2.88  -3.52  -454.474362    3      1      
iter:   3  11:04:18  -3.23  -3.61  -454.472503    4      1      
iter:   4  11:07:37  -3.48  -3.79  -454.472274    3      1      
iter:   5  11:10:56  -3.89  -3.90  -454.471884    3      1      
iter:   6  11:14:14  -4.22  -3.98  -454.470500    3      1      
iter:   7  11:17:32  -4.48  -4.15  -454.471023    3      1      
iter:   8  11:20:51  -4.95  -4.34  -454.471065    2      1      
iter:   9  11:24:10  -5.38  -4.38  -454.470885    3      1      
iter:  10  11:27:29  -5.69  -4.64  -454.470837    2      1      
iter:  11  11:30:48  -5.94  -4.75  -454.470732    3      1      
iter:  12  11:34:09  -6.18  -4.95  -454.470732    2      1      
iter:  13  11:37:27  -6.39  -5.11  -454.470799    2      1      
iter:  14  11:40:44  -6.83  -5.23  -454.470787    2      1      
iter:  15  11:44:00  -7.11  -5.38  -454.470779    2      1      
iter:  16  11:47:16  -7.62  -5.50  -454.470778    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880539, -27.928040, 0.047722) |e|*Ang

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

Kinetic:       +809.305012
Potential:     -763.943886
External:        +0.000000
XC:            -519.218774
Entropy (-ST):   -0.120269
Local:          +19.447005
--------------------------
Free energy:   -454.530912
Extrapolated:  -454.470778

Fermi level: -6.44443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74868    0.21210
  0   319     -6.74817    0.21205
  0   320     -6.47549    0.12823
  0   321     -6.23627    0.02464

  1   318     -6.76518    0.42716
  1   319     -6.74870    0.42421
  1   320     -6.07990    0.01131
  1   321     -5.96502    0.00365



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38574
  1 Sn   -0.00000    0.00704   -2.36536
  2 Sn   -0.00000    0.01060    1.52144
  3 O    -2.38820   -0.00250   -0.73268
  4 O     2.38820   -0.00250   -0.73268
  5 O     0.00000   -0.00890   -0.04241
  6 O     0.00000   -0.00468    0.27107
  7 Sn   -0.00000    0.02714    0.78121
  8 Sn   -0.00000    0.02304    0.35138
  9 O    -0.90562    0.03035   -0.00358
 10 O     0.90562    0.03035   -0.00358
 11 O     0.00000   -0.01638   -0.28064
 12 O     0.00000   -0.00283    0.21281
 13 Sn    0.00000   -0.01274   -0.38632
 14 Sn    0.00000   -0.00371   -0.26730
 15 O     0.05668   -0.00253    0.08490
 16 O    -0.05668   -0.00253    0.08490
 17 O     0.00000   -0.00295    0.48702
 18 O    -0.00000    0.02075    0.01140
 19 Sn    0.00000   -0.02106    0.36342
 20 Sn    0.00000   -0.06731   -2.41018
 21 O    -0.65270    0.79892    0.59700
 22 O     0.65270    0.79892    0.59700
 23 O    -0.00000    0.04229   -0.17173
 24 O    -0.00000    0.00048    1.34975
 25 Sn    0.00000   -0.01757   -2.32626
 26 Sn    0.00000   -0.00323    1.47020
 27 O    -2.41052   -0.02046   -0.75034
 28 O     2.41052   -0.02046   -0.75034
 29 O    -0.00000    0.00722   -0.07942
 30 O    -0.00000    0.01181    0.33670
 31 Sn    0.00000   -0.04093    0.79135
 32 Sn    0.00000   -0.12164    0.12703
 33 O    -0.96008   -0.03536   -0.01262
 34 O     0.96008   -0.03536   -0.01262
 35 O     0.00000   -0.04477   -0.48626
 36 O    -0.00000    0.00586    0.23940
 37 Sn   -0.00000    0.00361   -0.40633
 38 Sn    0.00000   -0.02096   -0.26031
 39 O     0.07034   -0.00263    0.10760
 40 O    -0.07034   -0.00263    0.10760
 41 O     0.00000   -0.10966    0.36022
 42 O     0.00000   -0.13035   -0.02720
 43 Sn   -0.00000    0.00085    0.38733
 44 Sn   -0.00000    0.82891   -0.67536
 45 O    -0.64856   -0.77007    0.66708
 46 O     0.64856   -0.77007    0.66708
 47 O     0.00000   -0.18904   -0.25354
 48 O     0.00000   -0.00252    1.38990
 49 Sn   -0.00000    0.01049   -2.33486
 50 Sn    0.00000   -0.00723    1.50750
 51 O    -2.41026    0.02304   -0.74793
 52 O     2.41026    0.02304   -0.74793
 53 O    -0.00000    0.00078   -0.02633
 54 O     0.00000   -0.00701    0.28838
 55 Sn   -0.00000    0.01514    0.78546
 56 Sn   -0.00000    0.08541    0.13120
 57 O    -0.98961   -0.01411    0.04420
 58 O     0.98961   -0.01411    0.04420
 59 O    -0.00000    0.02295   -0.38202
 60 O     0.00000   -0.02583    0.24637
 61 Sn   -0.00000    0.03031   -0.35074
 62 Sn   -0.00000    0.01492   -0.26323
 63 O     0.05423    0.00633    0.08051
 64 O    -0.05423    0.00633    0.08051
 65 O    -0.00000    0.08437    0.31878
 66 O    -0.00000    0.11379   -0.03044
 67 Sn   -0.00000    0.00589    0.46116
 68 Sn    0.00000   -0.72089   -0.32755
 69 O    -0.15230   -0.06593    0.06768
 70 O     0.15230   -0.06593    0.06768
 71 O    -0.00000    0.16044   -0.25491
 72 O    -0.00000    0.37383   -3.60743
 73 N     0.00000   -1.47411    3.16739
 74 N    -0.00000    1.17279    0.42917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.118480   26.114424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.425812   27.230500    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.324049   28.366971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:20  -2.15   +inf  -454.372934    4      1      
iter:   2  11:56:40  -2.89  -3.48  -454.374025    3      1      
iter:   3  11:59:59  -3.25  -3.58  -454.372055    4      1      
iter:   4  12:03:17  -3.47  -3.76  -454.371678    3      1      
iter:   5  12:06:35  -3.88  -3.87  -454.371254    3      1      
iter:   6  12:09:54  -4.22  -3.95  -454.369757    3      1      
iter:   7  12:13:11  -4.45  -4.12  -454.370283    3      1      
iter:   8  12:16:29  -4.95  -4.26  -454.370337    2      1      
iter:   9  12:19:47  -5.39  -4.34  -454.370266    2      1      
iter:  10  12:23:05  -5.62  -4.47  -454.370080    2      1      
iter:  11  12:26:24  -5.94  -4.74  -454.370012    2      1      
iter:  12  12:29:42  -6.17  -4.95  -454.370018    2      1      
iter:  13  12:33:01  -6.35  -5.09  -454.370050    2      1      
iter:  14  12:36:16  -6.72  -5.22  -454.370031    2      1      
iter:  15  12:39:29  -7.22  -5.38  -454.370029    2      1      
iter:  16  12:42:45  -7.71  -5.49  -454.370034    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880518, -27.895580, 0.046793) |e|*Ang

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

Kinetic:       +809.937287
Potential:     -764.387520
External:        +0.000000
XC:            -519.307839
Entropy (-ST):   -0.120192
Local:          +19.448135
--------------------------
Free energy:   -454.430130
Extrapolated:  -454.370034

Fermi level: -6.44507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74931    0.21210
  0   319     -6.74880    0.21205
  0   320     -6.47617    0.12825
  0   321     -6.23668    0.02459

  1   318     -6.76583    0.42716
  1   319     -6.74932    0.42420
  1   320     -6.08053    0.01131
  1   321     -5.96507    0.00363



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38575
  1 Sn   -0.00000    0.00705   -2.36541
  2 Sn   -0.00000    0.01060    1.52164
  3 O    -2.38797   -0.00250   -0.73229
  4 O     2.38797   -0.00250   -0.73229
  5 O     0.00000   -0.00891   -0.04208
  6 O     0.00000   -0.00468    0.27127
  7 Sn   -0.00000    0.02713    0.78116
  8 Sn   -0.00000    0.02303    0.35130
  9 O    -0.90560    0.03036   -0.00346
 10 O     0.90560    0.03036   -0.00346
 11 O     0.00000   -0.01637   -0.28050
 12 O     0.00000   -0.00280    0.21293
 13 Sn    0.00000   -0.01279   -0.38630
 14 Sn    0.00000   -0.00380   -0.26751
 15 O     0.05669   -0.00245    0.08495
 16 O    -0.05669   -0.00245    0.08495
 17 O     0.00000   -0.00279    0.48697
 18 O    -0.00000    0.02088    0.01174
 19 Sn    0.00000   -0.02142    0.36316
 20 Sn    0.00000   -0.06899   -2.40602
 21 O    -0.65255    0.79892    0.59641
 22 O     0.65255    0.79892    0.59641
 23 O    -0.00000    0.04333   -0.17110
 24 O    -0.00000    0.00048    1.34976
 25 Sn    0.00000   -0.01757   -2.32631
 26 Sn    0.00000   -0.00323    1.47040
 27 O    -2.41029   -0.02046   -0.74995
 28 O     2.41029   -0.02046   -0.74995
 29 O    -0.00000    0.00722   -0.07908
 30 O    -0.00000    0.01181    0.33690
 31 Sn    0.00000   -0.04093    0.79128
 32 Sn    0.00000   -0.12163    0.12694
 33 O    -0.96006   -0.03536   -0.01251
 34 O     0.96006   -0.03536   -0.01251
 35 O     0.00000   -0.04478   -0.48612
 36 O    -0.00000    0.00584    0.23956
 37 Sn   -0.00000    0.00356   -0.40645
 38 Sn    0.00000   -0.02090   -0.26063
 39 O     0.07030   -0.00261    0.10772
 40 O    -0.07030   -0.00261    0.10772
 41 O     0.00000   -0.10970    0.36046
 42 O     0.00000   -0.13035   -0.02680
 43 Sn   -0.00000    0.00053    0.38565
 44 Sn   -0.00000    0.82914   -0.67741
 45 O    -0.64867   -0.76990    0.66732
 46 O     0.64867   -0.76990    0.66732
 47 O     0.00000   -0.18967   -0.25255
 48 O     0.00000   -0.00253    1.38990
 49 Sn   -0.00000    0.01049   -2.33492
 50 Sn    0.00000   -0.00723    1.50770
 51 O    -2.41003    0.02304   -0.74754
 52 O     2.41003    0.02304   -0.74754
 53 O    -0.00000    0.00079   -0.02599
 54 O     0.00000   -0.00701    0.28857
 55 Sn   -0.00000    0.01514    0.78540
 56 Sn   -0.00000    0.08540    0.13113
 57 O    -0.98959   -0.01412    0.04432
 58 O     0.98959   -0.01412    0.04432
 59 O    -0.00000    0.02295   -0.38188
 60 O     0.00000   -0.02584    0.24648
 61 Sn   -0.00000    0.03040   -0.35081
 62 Sn   -0.00000    0.01494   -0.26332
 63 O     0.05423    0.00623    0.08058
 64 O    -0.05423    0.00623    0.08058
 65 O    -0.00000    0.08425    0.31881
 66 O    -0.00000    0.11363   -0.03079
 67 Sn   -0.00000    0.00658    0.46059
 68 Sn    0.00000   -0.71990   -0.32792
 69 O    -0.15226   -0.06624    0.06772
 70 O     0.15226   -0.06624    0.06772
 71 O    -0.00000    0.16010   -0.25509
 72 O    -0.00000    0.35792   -4.19127
 73 N     0.00000   -1.77324    3.52016
 74 N    -0.00000    1.42428    0.59794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.111119   26.114866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.462641   27.214890    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.339170   28.351198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:48:49  -2.14   +inf  -454.253184    4      1      
iter:   2  12:52:09  -2.87  -3.57  -454.254956    3      1      
iter:   3  12:55:28  -3.19  -3.65  -454.252861    4      1      
iter:   4  12:58:46  -3.51  -3.83  -454.252757    3      1      
iter:   5  13:02:05  -3.84  -3.94  -454.252179    3      1      
iter:   6  13:05:24  -4.11  -4.03  -454.251273    3      1      
iter:   7  13:08:43  -4.59  -4.19  -454.251542    2      1      
iter:   8  13:12:01  -4.92  -4.41  -454.251803    3      1      
iter:   9  13:15:19  -5.25  -4.44  -454.251796    2      1      
iter:  10  13:18:38  -5.74  -4.52  -454.251543    2      1      
iter:  11  13:21:57  -5.99  -4.84  -454.251529    2      1      
iter:  12  13:25:15  -6.15  -5.04  -454.251529    2      1      
iter:  13  13:28:31  -6.66  -5.14  -454.251534    2      1      
iter:  14  13:31:46  -6.99  -5.22  -454.251537    2      1      
iter:  15  13:35:02  -7.29  -5.36  -454.251540    2      1      
iter:  16  13:38:18  -7.63  -5.59  -454.251543    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880507, -27.868066, 0.046408) |e|*Ang

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

Kinetic:       +810.436361
Potential:     -764.722013
External:        +0.000000
XC:            -519.357196
Entropy (-ST):   -0.120034
Local:          +19.451321
--------------------------
Free energy:   -454.311561
Extrapolated:  -454.251543

Fermi level: -6.44541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74970    0.21211
  0   319     -6.74919    0.21206
  0   320     -6.47644    0.12822
  0   321     -6.23662    0.02451

  1   318     -6.76621    0.42717
  1   319     -6.74972    0.42422
  1   320     -6.08067    0.01129
  1   321     -5.96461    0.00360



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38606
  1 Sn   -0.00000    0.00705   -2.36541
  2 Sn   -0.00000    0.01060    1.52151
  3 O    -2.38816   -0.00250   -0.73237
  4 O     2.38816   -0.00250   -0.73237
  5 O     0.00000   -0.00890   -0.04208
  6 O     0.00000   -0.00467    0.27139
  7 Sn   -0.00000    0.02713    0.78095
  8 Sn   -0.00000    0.02303    0.35097
  9 O    -0.90559    0.03036   -0.00340
 10 O     0.90559    0.03036   -0.00340
 11 O     0.00000   -0.01636   -0.28036
 12 O     0.00000   -0.00278    0.21304
 13 Sn    0.00000   -0.01285   -0.38624
 14 Sn    0.00000   -0.00389   -0.26767
 15 O     0.05670   -0.00244    0.08500
 16 O    -0.05670   -0.00244    0.08500
 17 O     0.00000   -0.00263    0.48705
 18 O    -0.00000    0.02105    0.01202
 19 Sn    0.00000   -0.02192    0.36254
 20 Sn    0.00000   -0.07134   -2.40169
 21 O    -0.65253    0.79914    0.59561
 22 O     0.65253    0.79914    0.59561
 23 O    -0.00000    0.04439   -0.17157
 24 O    -0.00000    0.00048    1.35008
 25 Sn    0.00000   -0.01757   -2.32631
 26 Sn    0.00000   -0.00323    1.47026
 27 O    -2.41047   -0.02046   -0.75003
 28 O     2.41047   -0.02046   -0.75003
 29 O    -0.00000    0.00721   -0.07908
 30 O    -0.00000    0.01181    0.33702
 31 Sn    0.00000   -0.04093    0.79106
 32 Sn    0.00000   -0.12163    0.12662
 33 O    -0.96005   -0.03535   -0.01244
 34 O     0.96005   -0.03535   -0.01244
 35 O     0.00000   -0.04478   -0.48599
 36 O    -0.00000    0.00584    0.23972
 37 Sn   -0.00000    0.00351   -0.40653
 38 Sn    0.00000   -0.02085   -0.26075
 39 O     0.07027   -0.00255    0.10782
 40 O    -0.07027   -0.00255    0.10782
 41 O     0.00000   -0.10972    0.36083
 42 O     0.00000   -0.13041   -0.02591
 43 Sn   -0.00000    0.00034    0.38343
 44 Sn   -0.00000    0.82954   -0.68029
 45 O    -0.64897   -0.76984    0.66741
 46 O     0.64897   -0.76984    0.66741
 47 O     0.00000   -0.19008   -0.25244
 48 O     0.00000   -0.00253    1.39021
 49 Sn   -0.00000    0.01049   -2.33491
 50 Sn    0.00000   -0.00722    1.50757
 51 O    -2.41022    0.02304   -0.74762
 52 O     2.41022    0.02304   -0.74762
 53 O    -0.00000    0.00078   -0.02599
 54 O     0.00000   -0.00701    0.28869
 55 Sn   -0.00000    0.01515    0.78519
 56 Sn   -0.00000    0.08541    0.13083
 57 O    -0.98958   -0.01412    0.04438
 58 O     0.98958   -0.01412    0.04438
 59 O    -0.00000    0.02294   -0.38177
 60 O     0.00000   -0.02585    0.24659
 61 Sn   -0.00000    0.03051   -0.35092
 62 Sn   -0.00000    0.01497   -0.26314
 63 O     0.05421    0.00615    0.08067
 64 O    -0.05421    0.00615    0.08067
 65 O    -0.00000    0.08409    0.31889
 66 O    -0.00000    0.11350   -0.03053
 67 Sn   -0.00000    0.00726    0.45947
 68 Sn    0.00000   -0.71869   -0.32875
 69 O    -0.15221   -0.06664    0.06751
 70 O     0.15221   -0.06664    0.06751
 71 O    -0.00000    0.15954   -0.25597
 72 O    -0.00000    0.30430   -4.76801
 73 N     0.00000   -1.93387    4.02724
 74 N    -0.00000    1.73627    0.72568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.103576   26.115874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.500204   27.201143    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.355792   28.337192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:22  -2.15   +inf  -454.131079    3      1      
iter:   2  13:47:40  -2.86  -3.63  -454.133214    3      1      
iter:   3  13:51:00  -3.13  -3.74  -454.131473    3      1      
iter:   4  13:54:19  -3.48  -3.84  -454.129969    3      1      
iter:   5  13:57:38  -3.83  -3.91  -454.129114    3      1      
iter:   6  14:00:56  -4.07  -3.98  -454.129793    3      1      
iter:   7  14:04:13  -4.47  -4.32  -454.129719    2      1      
iter:   8  14:07:29  -4.96  -4.44  -454.129755    2      1      
iter:   9  14:10:47  -5.33  -4.49  -454.129775    2      1      
iter:  10  14:14:06  -5.68  -4.57  -454.129773    2      1      
iter:  11  14:17:24  -5.94  -4.96  -454.129717    2      1      
iter:  12  14:20:42  -6.30  -5.18  -454.129712    2      1      
iter:  13  14:24:01  -6.58  -5.19  -454.129713    2      1      
iter:  14  14:27:17  -7.10  -5.15  -454.129710    2      1      
iter:  15  14:30:33  -7.24  -5.27  -454.129699    2      1      
iter:  16  14:33:49  -7.63  -5.43  -454.129704    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880487, -27.844555, 0.054326) |e|*Ang

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

Kinetic:       +810.529890
Potential:     -764.737055
External:        +0.000000
XC:            -519.314897
Entropy (-ST):   -0.119876
Local:          +19.452296
--------------------------
Free energy:   -454.189642
Extrapolated:  -454.129704

Fermi level: -6.43871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.74308    0.21211
  0   319     -6.74257    0.21206
  0   320     -6.46972    0.12820
  0   321     -6.22939    0.02439

  1   318     -6.75961    0.42719
  1   319     -6.74309    0.42423
  1   320     -6.07394    0.01128
  1   321     -5.95681    0.00356



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.38571
  1 Sn   -0.00000    0.00705   -2.36556
  2 Sn   -0.00000    0.01060    1.52146
  3 O    -2.38790   -0.00250   -0.73200
  4 O     2.38790   -0.00250   -0.73200
  5 O     0.00000   -0.00890   -0.04175
  6 O     0.00000   -0.00467    0.27155
  7 Sn   -0.00000    0.02713    0.78108
  8 Sn   -0.00000    0.02302    0.35121
  9 O    -0.90558    0.03036   -0.00337
 10 O     0.90558    0.03036   -0.00337
 11 O     0.00000   -0.01634   -0.28037
 12 O     0.00000   -0.00275    0.21295
 13 Sn    0.00000   -0.01290   -0.38611
 14 Sn    0.00000   -0.00400   -0.26782
 15 O     0.05671   -0.00242    0.08488
 16 O    -0.05671   -0.00242    0.08488
 17 O     0.00000   -0.00243    0.48668
 18 O    -0.00000    0.02125    0.01186
 19 Sn    0.00000   -0.02230    0.36291
 20 Sn    0.00000   -0.07370   -2.39320
 21 O    -0.65262    0.79908    0.59507
 22 O     0.65262    0.79908    0.59507
 23 O    -0.00000    0.04566   -0.17172
 24 O    -0.00000    0.00048    1.34973
 25 Sn    0.00000   -0.01758   -2.32647
 26 Sn    0.00000   -0.00323    1.47022
 27 O    -2.41022   -0.02046   -0.74966
 28 O     2.41022   -0.02046   -0.74966
 29 O    -0.00000    0.00721   -0.07875
 30 O    -0.00000    0.01181    0.33718
 31 Sn    0.00000   -0.04094    0.79117
 32 Sn    0.00000   -0.12162    0.12684
 33 O    -0.96005   -0.03535   -0.01240
 34 O     0.96005   -0.03535   -0.01240
 35 O     0.00000   -0.04479   -0.48599
 36 O    -0.00000    0.00583    0.23968
 37 Sn   -0.00000    0.00342   -0.40658
 38 Sn    0.00000   -0.02081   -0.26104
 39 O     0.07023   -0.00246    0.10778
 40 O    -0.07023   -0.00246    0.10778
 41 O     0.00000   -0.10969    0.36090
 42 O     0.00000   -0.13043   -0.02536
 43 Sn    0.00000   -0.00023    0.38251
 44 Sn   -0.00000    0.82956   -0.68123
 45 O    -0.64948   -0.76963    0.66811
 46 O     0.64948   -0.76963    0.66811
 47 O     0.00000   -0.19050   -0.25121
 48 O     0.00000   -0.00253    1.38987
 49 Sn   -0.00000    0.01050   -2.33507
 50 Sn    0.00000   -0.00722    1.50752
 51 O    -2.40996    0.02304   -0.74725
 52 O     2.40996    0.02304   -0.74725
 53 O    -0.00000    0.00079   -0.02566
 54 O     0.00000   -0.00701    0.28884
 55 Sn   -0.00000    0.01516    0.78531
 56 Sn   -0.00000    0.08541    0.13108
 57 O    -0.98958   -0.01413    0.04442
 58 O     0.98958   -0.01413    0.04442
 59 O    -0.00000    0.02292   -0.38178
 60 O     0.00000   -0.02587    0.24648
 61 Sn   -0.00000    0.03064   -0.35092
 62 Sn   -0.00000    0.01505   -0.26308
 63 O     0.05417    0.00606    0.08062
 64 O    -0.05417    0.00606    0.08062
 65 O    -0.00000    0.08383    0.31868
 66 O    -0.00000    0.11329   -0.03058
 67 Sn   -0.00000    0.00820    0.45914
 68 Sn    0.00000   -0.71705   -0.32808
 69 O    -0.15247   -0.06700    0.06806
 70 O     0.15247   -0.06700    0.06806
 71 O    -0.00000    0.15885   -0.25629
 72 O    -0.00000    0.29032   -5.04503
 73 N     0.00000   -2.28075    4.15607
 74 N    -0.00000    1.91579    0.83117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.096088   26.116944    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.536578   27.184501    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.373252   28.320245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:52  -2.16   +inf  -453.990857    4      1      
iter:   2  14:43:12  -2.89  -3.62  -453.992116    3      1      
iter:   3  14:46:30  -3.15  -3.70  -453.989463    3      1      
iter:   4  14:49:48  -3.58  -3.86  -453.988318    3      1      
iter:   5  14:53:06  -3.82  -3.93  -453.987053    3      1      
iter:   6  14:56:25  -4.08  -4.08  -453.987890    2      1      
iter:   7  14:59:42  -4.51  -4.29  -453.988028    2      1      
iter:   8  15:03:01  -4.98  -4.31  -453.988049    3      1      
iter:   9  15:06:20  -5.22  -4.48  -453.987955    3      1      
iter:  10  15:09:39  -5.61  -4.68  -453.987863    2      1      
iter:  11  15:12:59  -5.93  -4.78  -453.987858    2      1      
iter:  12  15:16:18  -6.09  -4.83  -453.987833    2      1      
iter:  13  15:19:32  -6.44  -5.07  -453.987778    2      1      
iter:  14  15:22:49  -6.86  -5.20  -453.987780    2      1      
iter:  15  15:26:04  -7.01  -5.31  -453.987812    2      1      
iter:  16  15:29:21  -7.38  -5.49  -453.987824    2      1      
iter:  17  15:32:36  -7.95  -5.57  -453.987822    2      1      

Converged after 17 iterations.

Dipole moment: (-61.880470, -27.824523, 0.060866) |e|*Ang

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

Kinetic:       +810.834675
Potential:     -764.900999
External:        +0.000000
XC:            -519.311973
Entropy (-ST):   -0.119674
Local:          +19.450312
--------------------------
Free energy:   -454.047659
Extrapolated:  -453.987822

Fermi level: -6.43329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73780    0.21213
  0   319     -6.73729    0.21208
  0   320     -6.46418    0.12813
  0   321     -6.22341    0.02427

  1   318     -6.75432    0.42721
  1   319     -6.73781    0.42425
  1   320     -6.06828    0.01126
  1   321     -5.95034    0.00352



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38580
  1 Sn   -0.00000    0.00705   -2.36548
  2 Sn   -0.00000    0.01060    1.52145
  3 O    -2.38808   -0.00250   -0.73231
  4 O     2.38808   -0.00250   -0.73231
  5 O     0.00000   -0.00890   -0.04197
  6 O     0.00000   -0.00467    0.27149
  7 Sn   -0.00000    0.02712    0.78087
  8 Sn   -0.00000    0.02301    0.35087
  9 O    -0.90561    0.03037   -0.00339
 10 O     0.90561    0.03037   -0.00339
 11 O     0.00000   -0.01632   -0.28028
 12 O     0.00000   -0.00273    0.21307
 13 Sn    0.00000   -0.01295   -0.38611
 14 Sn    0.00000   -0.00411   -0.26793
 15 O     0.05669   -0.00238    0.08488
 16 O    -0.05669   -0.00238    0.08488
 17 O     0.00000   -0.00221    0.48658
 18 O    -0.00000    0.02147    0.01214
 19 Sn    0.00000   -0.02264    0.36311
 20 Sn    0.00000   -0.07689   -2.38722
 21 O    -0.65227    0.79898    0.59422
 22 O     0.65227    0.79898    0.59422
 23 O    -0.00000    0.04689   -0.17094
 24 O    -0.00000    0.00048    1.34982
 25 Sn    0.00000   -0.01757   -2.32639
 26 Sn    0.00000   -0.00323    1.47021
 27 O    -2.41039   -0.02046   -0.74997
 28 O     2.41039   -0.02046   -0.74997
 29 O    -0.00000    0.00721   -0.07897
 30 O    -0.00000    0.01181    0.33712
 31 Sn    0.00000   -0.04094    0.79096
 32 Sn    0.00000   -0.12162    0.12649
 33 O    -0.96008   -0.03535   -0.01242
 34 O     0.96008   -0.03535   -0.01242
 35 O     0.00000   -0.04480   -0.48589
 36 O    -0.00000    0.00581    0.23985
 37 Sn   -0.00000    0.00332   -0.40679
 38 Sn    0.00000   -0.02077   -0.26137
 39 O     0.07018   -0.00240    0.10785
 40 O    -0.07018   -0.00240    0.10785
 41 O     0.00000   -0.10969    0.36125
 42 O     0.00000   -0.13042   -0.02464
 43 Sn    0.00000   -0.00084    0.38095
 44 Sn   -0.00000    0.82977   -0.68340
 45 O    -0.64957   -0.76936    0.66849
 46 O     0.64957   -0.76936    0.66849
 47 O     0.00000   -0.19101   -0.24975
 48 O     0.00000   -0.00252    1.38996
 49 Sn   -0.00000    0.01049   -2.33499
 50 Sn    0.00000   -0.00722    1.50752
 51 O    -2.41014    0.02304   -0.74756
 52 O     2.41014    0.02304   -0.74756
 53 O    -0.00000    0.00078   -0.02588
 54 O     0.00000   -0.00701    0.28878
 55 Sn   -0.00000    0.01517    0.78509
 56 Sn   -0.00000    0.08542    0.13076
 57 O    -0.98960   -0.01414    0.04440
 58 O     0.98960   -0.01414    0.04440
 59 O    -0.00000    0.02291   -0.38169
 60 O     0.00000   -0.02588    0.24657
 61 Sn   -0.00000    0.03079   -0.35111
 62 Sn   -0.00000    0.01512   -0.26303
 63 O     0.05414    0.00595    0.08067
 64 O    -0.05414    0.00595    0.08067
 65 O    -0.00000    0.08360    0.31868
 66 O    -0.00000    0.11304   -0.03054
 67 Sn   -0.00000    0.00915    0.45845
 68 Sn    0.00000   -0.71513   -0.32790
 69 O    -0.15240   -0.06738    0.06833
 70 O     0.15240   -0.06738    0.06833
 71 O    -0.00000    0.15828   -0.25609
 72 O    -0.00000    0.23647   -5.50170
 73 N     0.00000   -2.45468    4.45504
 74 N    -0.00000    2.19474    0.92853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.089541   26.116659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.571976   27.165873    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.389294   28.301967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:40  -2.18   +inf  -453.835081    3      1      
iter:   2  15:41:59  -2.91  -3.57  -453.836022    3      1      
iter:   3  15:45:18  -3.15  -3.71  -453.833449    3      1      
iter:   4  15:48:38  -3.56  -3.82  -453.831813    3      1      
iter:   5  15:51:56  -3.87  -3.89  -453.831020    3      1      
iter:   6  15:55:15  -4.10  -3.96  -453.831617    3      1      
iter:   7  15:58:33  -4.36  -4.31  -453.831503    3      1      
iter:   8  16:01:52  -4.99  -4.44  -453.831544    2      1      
iter:   9  16:05:12  -5.40  -4.48  -453.831548    2      1      
iter:  10  16:08:31  -5.71  -4.54  -453.831535    2      1      
iter:  11  16:11:50  -5.93  -4.79  -453.831498    2      1      
iter:  12  16:15:10  -6.14  -5.15  -453.831508    2      1      
iter:  13  16:18:29  -6.51  -5.08  -453.831516    2      1      
iter:  14  16:21:46  -6.96  -5.14  -453.831506    2      1      
iter:  15  16:25:01  -7.20  -5.36  -453.831489    2      1      
iter:  16  16:28:17  -7.71  -5.55  -453.831500    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880442, -27.807857, 0.069543) |e|*Ang

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

Kinetic:       +810.982837
Potential:     -764.936246
External:        +0.000000
XC:            -519.268818
Entropy (-ST):   -0.119514
Local:          +19.450485
--------------------------
Free energy:   -453.891257
Extrapolated:  -453.831500

Fermi level: -6.42620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.73072    0.21213
  0   319     -6.73021    0.21208
  0   320     -6.45707    0.12812
  0   321     -6.21593    0.02418

  1   318     -6.74724    0.42721
  1   319     -6.73074    0.42426
  1   320     -6.06100    0.01124
  1   321     -5.94238    0.00349



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38584
  1 Sn   -0.00000    0.00705   -2.36558
  2 Sn   -0.00000    0.01060    1.52124
  3 O    -2.38843   -0.00251   -0.73264
  4 O     2.38843   -0.00251   -0.73264
  5 O     0.00000   -0.00890   -0.04196
  6 O     0.00000   -0.00467    0.27160
  7 Sn   -0.00000    0.02712    0.78049
  8 Sn   -0.00000    0.02301    0.35048
  9 O    -0.90561    0.03037   -0.00339
 10 O     0.90561    0.03037   -0.00339
 11 O     0.00000   -0.01630   -0.28003
 12 O     0.00000   -0.00269    0.21332
 13 Sn    0.00000   -0.01301   -0.38638
 14 Sn    0.00000   -0.00425   -0.26814
 15 O     0.05666   -0.00229    0.08483
 16 O    -0.05666   -0.00229    0.08483
 17 O     0.00000   -0.00198    0.48640
 18 O    -0.00000    0.02171    0.01277
 19 Sn    0.00000   -0.02265    0.36305
 20 Sn    0.00000   -0.08031   -2.38086
 21 O    -0.65147    0.79835    0.59298
 22 O     0.65147    0.79835    0.59298
 23 O    -0.00000    0.04809   -0.17042
 24 O    -0.00000    0.00048    1.34986
 25 Sn    0.00000   -0.01758   -2.32649
 26 Sn    0.00000   -0.00323    1.47000
 27 O    -2.41074   -0.02046   -0.75030
 28 O     2.41074   -0.02046   -0.75030
 29 O    -0.00000    0.00721   -0.07896
 30 O    -0.00000    0.01181    0.33723
 31 Sn    0.00000   -0.04094    0.79056
 32 Sn    0.00000   -0.12162    0.12609
 33 O    -0.96008   -0.03535   -0.01241
 34 O     0.96008   -0.03535   -0.01241
 35 O     0.00000   -0.04481   -0.48564
 36 O    -0.00000    0.00578    0.24013
 37 Sn   -0.00000    0.00321   -0.40730
 38 Sn    0.00000   -0.02073   -0.26202
 39 O     0.07011   -0.00237    0.10788
 40 O    -0.07011   -0.00237    0.10788
 41 O     0.00000   -0.10968    0.36160
 42 O     0.00000   -0.13028   -0.02411
 43 Sn    0.00000   -0.00183    0.37940
 44 Sn   -0.00000    0.82978   -0.68531
 45 O    -0.64925   -0.76864    0.66860
 46 O     0.64925   -0.76864    0.66860
 47 O     0.00000   -0.19148   -0.24839
 48 O     0.00000   -0.00252    1.38999
 49 Sn   -0.00000    0.01050   -2.33509
 50 Sn    0.00000   -0.00722    1.50730
 51 O    -2.41049    0.02305   -0.74789
 52 O     2.41049    0.02305   -0.74789
 53 O    -0.00000    0.00078   -0.02587
 54 O     0.00000   -0.00702    0.28889
 55 Sn   -0.00000    0.01518    0.78471
 56 Sn   -0.00000    0.08542    0.13040
 57 O    -0.98961   -0.01414    0.04441
 58 O     0.98961   -0.01414    0.04441
 59 O    -0.00000    0.02290   -0.38145
 60 O     0.00000   -0.02588    0.24676
 61 Sn   -0.00000    0.03094   -0.35152
 62 Sn   -0.00000    0.01520   -0.26327
 63 O     0.05412    0.00584    0.08065
 64 O    -0.05412    0.00584    0.08065
 65 O    -0.00000    0.08332    0.31866
 66 O    -0.00000    0.11263   -0.03061
 67 Sn   -0.00000    0.01018    0.45768
 68 Sn    0.00000   -0.71288   -0.32763
 69 O    -0.15236   -0.06771    0.06876
 70 O     0.15236   -0.06771    0.06876
 71 O    -0.00000    0.15759   -0.25614
 72 O    -0.00000    0.18561   -5.92572
 73 N     0.00000   -2.64463    4.82695
 74 N    -0.00000    2.46882    0.98234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.082556   26.117041    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.607090   27.146717    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.407704   28.282611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:34:21  -2.17   +inf  -453.670886    4      1      
iter:   2  16:37:39  -2.90  -3.53  -453.669938    3      1      
iter:   3  16:40:59  -3.09  -3.68  -453.665672    3      1      
iter:   4  16:44:19  -3.59  -3.81  -453.664050    3      1      
iter:   5  16:47:38  -3.86  -3.88  -453.663033    3      1      
iter:   6  16:50:56  -4.06  -3.95  -453.663733    3      1      
iter:   7  16:54:15  -4.45  -4.29  -453.663729    2      1      
iter:   8  16:57:33  -4.90  -4.46  -453.663724    3      1      
iter:   9  17:00:51  -5.42  -4.45  -453.663709    2      1      
iter:  10  17:04:10  -5.74  -4.52  -453.663722    2      1      
iter:  11  17:07:29  -5.99  -4.88  -453.663675    2      1      
iter:  12  17:10:48  -6.24  -5.07  -453.663642    2      1      
iter:  13  17:14:07  -6.64  -5.03  -453.663620    2      1      
iter:  14  17:17:24  -6.83  -5.36  -453.663616    2      1      
iter:  15  17:20:40  -7.16  -5.34  -453.663634    2      1      
iter:  16  17:23:57  -7.64  -5.30  -453.663628    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880404, -27.793618, 0.080911) |e|*Ang

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

Kinetic:       +811.176869
Potential:     -765.003050
External:        +0.000000
XC:            -519.228418
Entropy (-ST):   -0.119270
Local:          +19.450605
--------------------------
Free energy:   -453.723263
Extrapolated:  -453.663628

Fermi level: -6.41669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.72143    0.21215
  0   319     -6.72092    0.21210
  0   320     -6.44739    0.12803
  0   321     -6.20564    0.02402

  1   318     -6.73794    0.42724
  1   319     -6.72145    0.42430
  1   320     -6.05127    0.01121
  1   321     -5.93144    0.00344



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38580
  1 Sn   -0.00000    0.00705   -2.36559
  2 Sn   -0.00000    0.01060    1.52134
  3 O    -2.38842   -0.00251   -0.73287
  4 O     2.38842   -0.00251   -0.73287
  5 O     0.00000   -0.00890   -0.04216
  6 O     0.00000   -0.00467    0.27161
  7 Sn   -0.00000    0.02711    0.78044
  8 Sn   -0.00000    0.02300    0.35034
  9 O    -0.90562    0.03038   -0.00335
 10 O     0.90562    0.03038   -0.00335
 11 O     0.00000   -0.01628   -0.27991
 12 O     0.00000   -0.00266    0.21345
 13 Sn    0.00000   -0.01307   -0.38620
 14 Sn    0.00000   -0.00440   -0.26813
 15 O     0.05666   -0.00222    0.08485
 16 O    -0.05666   -0.00222    0.08485
 17 O     0.00000   -0.00171    0.48616
 18 O    -0.00000    0.02198    0.01311
 19 Sn    0.00000   -0.02269    0.36313
 20 Sn    0.00000   -0.08429   -2.37177
 21 O    -0.65109    0.79812    0.59167
 22 O     0.65109    0.79812    0.59167
 23 O    -0.00000    0.04962   -0.16989
 24 O    -0.00000    0.00048    1.34981
 25 Sn    0.00000   -0.01758   -2.32650
 26 Sn    0.00000   -0.00323    1.47009
 27 O    -2.41074   -0.02046   -0.75052
 28 O     2.41074   -0.02046   -0.75052
 29 O    -0.00000    0.00721   -0.07916
 30 O    -0.00000    0.01181    0.33724
 31 Sn    0.00000   -0.04095    0.79050
 32 Sn    0.00000   -0.12161    0.12592
 33 O    -0.96011   -0.03534   -0.01236
 34 O     0.96011   -0.03534   -0.01236
 35 O     0.00000   -0.04482   -0.48550
 36 O    -0.00000    0.00577    0.24032
 37 Sn   -0.00000    0.00308   -0.40740
 38 Sn    0.00000   -0.02068   -0.26243
 39 O     0.07006   -0.00232    0.10798
 40 O    -0.07006   -0.00232    0.10798
 41 O     0.00000   -0.10968    0.36190
 42 O     0.00000   -0.13025   -0.02360
 43 Sn    0.00000   -0.00290    0.37788
 44 Sn   -0.00000    0.82971   -0.68728
 45 O    -0.64953   -0.76829    0.66905
 46 O     0.64953   -0.76829    0.66905
 47 O     0.00000   -0.19201   -0.24667
 48 O     0.00000   -0.00252    1.38995
 49 Sn   -0.00000    0.01050   -2.33510
 50 Sn    0.00000   -0.00722    1.50740
 51 O    -2.41048    0.02304   -0.74812
 52 O     2.41048    0.02304   -0.74812
 53 O    -0.00000    0.00078   -0.02607
 54 O     0.00000   -0.00702    0.28890
 55 Sn   -0.00000    0.01519    0.78466
 56 Sn   -0.00000    0.08542    0.13028
 57 O    -0.98963   -0.01415    0.04446
 58 O     0.98963   -0.01415    0.04446
 59 O    -0.00000    0.02289   -0.38132
 60 O     0.00000   -0.02590    0.24685
 61 Sn   -0.00000    0.03113   -0.35155
 62 Sn   -0.00000    0.01529   -0.26324
 63 O     0.05410    0.00571    0.08072
 64 O    -0.05410    0.00571    0.08072
 65 O    -0.00000    0.08302    0.31855
 66 O    -0.00000    0.11227   -0.03083
 67 Sn   -0.00000    0.01129    0.45685
 68 Sn    0.00000   -0.71020   -0.32719
 69 O    -0.15248   -0.06814    0.06912
 70 O     0.15248   -0.06814    0.06912
 71 O    -0.00000    0.15678   -0.25594
 72 O    -0.00000    0.13979   -6.31371
 73 N     0.00000   -2.88926    5.11814
 74 N    -0.00000    2.78122    1.12885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.076808   26.117713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.641111   27.125680    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.427376   28.262652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:30:01  -2.19   +inf  -453.487492    3      1      
iter:   2  17:33:21  -2.94  -3.54  -453.487116    3      1      
iter:   3  17:36:40  -3.16  -3.71  -453.483689    3      1      
iter:   4  17:39:58  -3.63  -3.81  -453.481962    3      1      
iter:   5  17:43:17  -3.89  -3.88  -453.480958    3      1      
iter:   6  17:46:35  -4.10  -3.96  -453.481729    3      1      
iter:   7  17:49:53  -4.48  -4.30  -453.481703    2      1      
iter:   8  17:53:12  -4.99  -4.46  -453.481716    2      1      
iter:   9  17:56:31  -5.47  -4.48  -453.481703    2      1      
iter:  10  17:59:49  -5.74  -4.56  -453.481717    2      1      
iter:  11  18:03:08  -6.01  -4.90  -453.481672    2      1      
iter:  12  18:06:27  -6.25  -5.11  -453.481641    2      1      
iter:  13  18:09:43  -6.68  -5.06  -453.481625    2      1      
iter:  14  18:12:58  -6.90  -5.32  -453.481622    2      1      
iter:  15  18:16:14  -7.21  -5.32  -453.481638    2      1      
iter:  16  18:19:30  -7.62  -5.34  -453.481630    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880373, -27.779650, 0.089863) |e|*Ang

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

Kinetic:       +811.417522
Potential:     -765.098981
External:        +0.000000
XC:            -519.191512
Entropy (-ST):   -0.119074
Local:          +19.450878
--------------------------
Free energy:   -453.541167
Extrapolated:  -453.481630

Fermi level: -6.40919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.71403    0.21216
  0   319     -6.71352    0.21211
  0   320     -6.43980    0.12799
  0   321     -6.19750    0.02388

  1   318     -6.73055    0.42726
  1   319     -6.71405    0.42432
  1   320     -6.04364    0.01120
  1   321     -5.92270    0.00340



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38564
  1 Sn   -0.00000    0.00705   -2.36556
  2 Sn   -0.00000    0.01060    1.52142
  3 O    -2.38834   -0.00251   -0.73281
  4 O     2.38834   -0.00251   -0.73281
  5 O     0.00000   -0.00890   -0.04209
  6 O     0.00000   -0.00467    0.27168
  7 Sn   -0.00000    0.02711    0.78040
  8 Sn   -0.00000    0.02298    0.35027
  9 O    -0.90562    0.03038   -0.00333
 10 O     0.90562    0.03038   -0.00333
 11 O     0.00000   -0.01626   -0.27986
 12 O     0.00000   -0.00263    0.21348
 13 Sn    0.00000   -0.01315   -0.38599
 14 Sn    0.00000   -0.00455   -0.26821
 15 O     0.05665   -0.00217    0.08482
 16 O    -0.05665   -0.00217    0.08482
 17 O     0.00000   -0.00142    0.48592
 18 O    -0.00000    0.02228    0.01328
 19 Sn    0.00000   -0.02312    0.36311
 20 Sn    0.00000   -0.08859   -2.36361
 21 O    -0.65057    0.79784    0.59038
 22 O     0.65057    0.79784    0.59038
 23 O    -0.00000    0.05108   -0.16925
 24 O    -0.00000    0.00048    1.34966
 25 Sn    0.00000   -0.01758   -2.32647
 26 Sn    0.00000   -0.00323    1.47017
 27 O    -2.41066   -0.02046   -0.75046
 28 O     2.41066   -0.02046   -0.75046
 29 O    -0.00000    0.00721   -0.07909
 30 O    -0.00000    0.01181    0.33731
 31 Sn    0.00000   -0.04095    0.79043
 32 Sn    0.00000   -0.12160    0.12583
 33 O    -0.96011   -0.03534   -0.01233
 34 O     0.96011   -0.03534   -0.01233
 35 O     0.00000   -0.04482   -0.48543
 36 O    -0.00000    0.00575    0.24042
 37 Sn   -0.00000    0.00294   -0.40748
 38 Sn    0.00000   -0.02063   -0.26271
 39 O     0.07001   -0.00223    0.10804
 40 O    -0.07001   -0.00223    0.10804
 41 O     0.00000   -0.10969    0.36221
 42 O     0.00000   -0.13025   -0.02285
 43 Sn    0.00000   -0.00352    0.37616
 44 Sn   -0.00000    0.82993   -0.68953
 45 O    -0.64974   -0.76787    0.66958
 46 O     0.64974   -0.76787    0.66958
 47 O     0.00000   -0.19254   -0.24521
 48 O     0.00000   -0.00252    1.38979
 49 Sn   -0.00000    0.01050   -2.33507
 50 Sn    0.00000   -0.00722    1.50748
 51 O    -2.41040    0.02304   -0.74805
 52 O     2.41040    0.02304   -0.74805
 53 O    -0.00000    0.00078   -0.02600
 54 O     0.00000   -0.00702    0.28897
 55 Sn   -0.00000    0.01520    0.78460
 56 Sn   -0.00000    0.08543    0.13024
 57 O    -0.98963   -0.01416    0.04449
 58 O     0.98963   -0.01416    0.04449
 59 O    -0.00000    0.02288   -0.38127
 60 O     0.00000   -0.02592    0.24684
 61 Sn   -0.00000    0.03133   -0.35159
 62 Sn   -0.00000    0.01539   -0.26308
 63 O     0.05407    0.00558    0.08075
 64 O    -0.05407    0.00558    0.08075
 65 O    -0.00000    0.08270    0.31838
 66 O    -0.00000    0.11194   -0.03085
 67 Sn   -0.00000    0.01233    0.45597
 68 Sn    0.00000   -0.70763   -0.32685
 69 O    -0.15250   -0.06862    0.06946
 70 O     0.15250   -0.06862    0.06946
 71 O    -0.00000    0.15602   -0.25576
 72 O    -0.00000    0.00691   -6.81096
 73 N     0.00000   -3.03282    5.53708
 74 N    -0.00000    3.11096    1.18252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.071362   26.117994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.674853   27.104197    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.447621   28.242266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:34  -2.19   +inf  -453.301338    3      1      
iter:   2  18:28:53  -2.93  -3.44  -453.299211    2      1      
iter:   3  18:32:10  -3.12  -3.62  -453.294703    3      1      
iter:   4  18:35:29  -3.59  -3.76  -453.292753    3      1      
iter:   5  18:38:48  -3.87  -3.87  -453.291759    3      1      
iter:   6  18:42:06  -4.06  -3.94  -453.292390    3      1      
iter:   7  18:45:24  -4.36  -4.25  -453.292180    3      1      
iter:   8  18:48:42  -4.99  -4.40  -453.292266    2      1      
iter:   9  18:52:01  -5.44  -4.43  -453.292271    2      1      
iter:  10  18:55:19  -5.78  -4.51  -453.292275    2      1      
iter:  11  18:58:37  -5.99  -4.78  -453.292234    2      1      
iter:  12  19:01:56  -6.26  -5.13  -453.292234    2      1      
iter:  13  19:05:11  -6.61  -5.10  -453.292231    2      1      
iter:  14  19:08:27  -7.13  -5.24  -453.292222    2      1      
iter:  15  19:11:43  -7.50  -5.38  -453.292222    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880339, -27.767800, 0.103070) |e|*Ang

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

Kinetic:       +811.507892
Potential:     -765.072930
External:        +0.000000
XC:            -519.119494
Entropy (-ST):   -0.118865
Local:          +19.451742
--------------------------
Free energy:   -453.351655
Extrapolated:  -453.292222

Fermi level: -6.39799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.70296    0.21217
  0   319     -6.70244    0.21212
  0   320     -6.42855    0.12796
  0   321     -6.18551    0.02371

  1   318     -6.71950    0.42729
  1   319     -6.70295    0.42434
  1   320     -6.03247    0.01120
  1   321     -5.90991    0.00335



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38542
  1 Sn   -0.00000    0.00705   -2.36564
  2 Sn   -0.00000    0.01059    1.52194
  3 O    -2.38790   -0.00250   -0.73204
  4 O     2.38790   -0.00250   -0.73204
  5 O     0.00000   -0.00889   -0.04162
  6 O     0.00000   -0.00466    0.27185
  7 Sn   -0.00000    0.02710    0.78063
  8 Sn   -0.00000    0.02297    0.35057
  9 O    -0.90558    0.03039   -0.00330
 10 O     0.90558    0.03039   -0.00330
 11 O     0.00000   -0.01623   -0.27998
 12 O     0.00000   -0.00259    0.21323
 13 Sn    0.00000   -0.01324   -0.38536
 14 Sn    0.00000   -0.00471   -0.26806
 15 O     0.05667   -0.00219    0.08469
 16 O    -0.05667   -0.00219    0.08469
 17 O     0.00000   -0.00111    0.48556
 18 O    -0.00000    0.02261    0.01302
 19 Sn    0.00000   -0.02356    0.36262
 20 Sn    0.00000   -0.09306   -2.35356
 21 O    -0.65023    0.79753    0.58864
 22 O     0.65023    0.79753    0.58864
 23 O    -0.00000    0.05285   -0.16958
 24 O    -0.00000    0.00048    1.34944
 25 Sn    0.00000   -0.01759   -2.32655
 26 Sn    0.00000   -0.00323    1.47069
 27 O    -2.41021   -0.02046   -0.74970
 28 O     2.41021   -0.02046   -0.74970
 29 O    -0.00000    0.00721   -0.07862
 30 O    -0.00000    0.01181    0.33748
 31 Sn    0.00000   -0.04096    0.79064
 32 Sn    0.00000   -0.12160    0.12611
 33 O    -0.96008   -0.03533   -0.01230
 34 O     0.96008   -0.03533   -0.01230
 35 O     0.00000   -0.04483   -0.48556
 36 O    -0.00000    0.00575    0.24030
 37 Sn   -0.00000    0.00279   -0.40716
 38 Sn    0.00000   -0.02059   -0.26270
 39 O     0.06997   -0.00207    0.10801
 40 O    -0.06997   -0.00207    0.10801
 41 O     0.00000   -0.10964    0.36239
 42 O     0.00000   -0.13028   -0.02189
 43 Sn    0.00000   -0.00424    0.37442
 44 Sn   -0.00000    0.82994   -0.69202
 45 O    -0.65027   -0.76740    0.67011
 46 O     0.65027   -0.76740    0.67011
 47 O     0.00000   -0.19291   -0.24386
 48 O     0.00000   -0.00252    1.38957
 49 Sn   -0.00000    0.01050   -2.33515
 50 Sn    0.00000   -0.00722    1.50800
 51 O    -2.40995    0.02305   -0.74729
 52 O     2.40995    0.02305   -0.74729
 53 O    -0.00000    0.00078   -0.02553
 54 O     0.00000   -0.00702    0.28913
 55 Sn   -0.00000    0.01521    0.78481
 56 Sn   -0.00000    0.08544    0.13057
 57 O    -0.98959   -0.01417    0.04451
 58 O     0.98959   -0.01417    0.04451
 59 O    -0.00000    0.02285   -0.38141
 60 O     0.00000   -0.02595    0.24660
 61 Sn   -0.00000    0.03156   -0.35129
 62 Sn   -0.00000    0.01550   -0.26258
 63 O     0.05402    0.00544    0.08073
 64 O    -0.05402    0.00544    0.08073
 65 O    -0.00000    0.08231    0.31808
 66 O    -0.00000    0.11159   -0.03071
 67 Sn   -0.00000    0.01349    0.45473
 68 Sn    0.00000   -0.70470   -0.32715
 69 O    -0.15262   -0.06919    0.06981
 70 O     0.15262   -0.06919    0.06981
 71 O    -0.00000    0.15479   -0.25596
 72 O     0.00000   -0.11766   -7.18249
 73 N     0.00000   -3.25609    5.81117
 74 N    -0.00000    3.36000    1.26977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.066259   26.118103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.707512   27.081102    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.468842   28.220704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:47  -2.18   +inf  -453.104163    3      1      
iter:   2  19:21:05  -2.93  -3.41  -453.100757    3      1      
iter:   3  19:24:25  -3.10  -3.60  -453.095613    3      1      
iter:   4  19:27:43  -3.60  -3.76  -453.093700    3      1      
iter:   5  19:31:02  -3.86  -3.86  -453.092529    3      1      
iter:   6  19:34:19  -4.03  -3.95  -453.093292    3      1      
iter:   7  19:37:38  -4.46  -4.26  -453.093232    2      1      
iter:   8  19:40:56  -4.99  -4.47  -453.093153    3      1      
iter:   9  19:44:14  -5.50  -4.45  -453.093171    2      1      
iter:  10  19:47:32  -5.77  -4.53  -453.093208    2      1      
iter:  11  19:50:51  -6.08  -4.88  -453.093142    2      1      
iter:  12  19:54:09  -6.29  -5.13  -453.093142    2      1      
iter:  13  19:57:24  -6.71  -5.08  -453.093139    2      1      
iter:  14  20:00:40  -6.91  -5.17  -453.093122    2      1      
iter:  15  20:03:56  -7.20  -5.48  -453.093130    2      1      
iter:  16  20:07:12  -7.67  -5.58  -453.093131    1      1      

Converged after 16 iterations.

Dipole moment: (-61.880298, -27.757964, 0.116904) |e|*Ang

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

Kinetic:       +811.658376
Potential:     -765.088107
External:        +0.000000
XC:            -519.056287
Entropy (-ST):   -0.118625
Local:          +19.452199
--------------------------
Free energy:   -453.152444
Extrapolated:  -453.093131

Fermi level: -6.38651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.69165    0.21219
  0   319     -6.69114    0.21214
  0   320     -6.41691    0.12787
  0   321     -6.17323    0.02355

  1   318     -6.70818    0.42732
  1   319     -6.69165    0.42437
  1   320     -6.02079    0.01118
  1   321     -5.89694    0.00330



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38515
  1 Sn   -0.00000    0.00705   -2.36551
  2 Sn   -0.00000    0.01059    1.52172
  3 O    -2.38804   -0.00250   -0.73241
  4 O     2.38804   -0.00250   -0.73241
  5 O     0.00000   -0.00889   -0.04178
  6 O     0.00000   -0.00466    0.27178
  7 Sn   -0.00000    0.02710    0.78049
  8 Sn   -0.00000    0.02296    0.35043
  9 O    -0.90560    0.03039   -0.00337
 10 O     0.90560    0.03039   -0.00337
 11 O     0.00000   -0.01620   -0.27995
 12 O     0.00000   -0.00256    0.21326
 13 Sn    0.00000   -0.01331   -0.38516
 14 Sn    0.00000   -0.00487   -0.26812
 15 O     0.05665   -0.00213    0.08461
 16 O    -0.05665   -0.00213    0.08461
 17 O     0.00000   -0.00077    0.48517
 18 O    -0.00000    0.02297    0.01325
 19 Sn    0.00000   -0.02390    0.36321
 20 Sn    0.00000   -0.09843   -2.34432
 21 O    -0.64956    0.79715    0.58736
 22 O     0.64956    0.79715    0.58736
 23 O    -0.00000    0.05429   -0.16857
 24 O    -0.00000    0.00048    1.34916
 25 Sn    0.00000   -0.01758   -2.32642
 26 Sn    0.00000   -0.00323    1.47047
 27 O    -2.41035   -0.02046   -0.75007
 28 O     2.41035   -0.02046   -0.75007
 29 O    -0.00000    0.00721   -0.07878
 30 O    -0.00000    0.01180    0.33741
 31 Sn    0.00000   -0.04097    0.79049
 32 Sn    0.00000   -0.12159    0.12594
 33 O    -0.96011   -0.03532   -0.01235
 34 O     0.96011   -0.03532   -0.01235
 35 O     0.00000   -0.04484   -0.48551
 36 O    -0.00000    0.00573    0.24039
 37 Sn   -0.00000    0.00261   -0.40729
 38 Sn    0.00000   -0.02055   -0.26305
 39 O     0.06990   -0.00198    0.10804
 40 O    -0.06990   -0.00198    0.10804
 41 O     0.00000   -0.10964    0.36268
 42 O     0.00000   -0.13027   -0.02108
 43 Sn    0.00000   -0.00498    0.37250
 44 Sn   -0.00000    0.83015   -0.69436
 45 O    -0.65039   -0.76688    0.67066
 46 O     0.65039   -0.76688    0.67066
 47 O     0.00000   -0.19337   -0.24215
 48 O     0.00000   -0.00252    1.38930
 49 Sn   -0.00000    0.01050   -2.33502
 50 Sn    0.00000   -0.00722    1.50778
 51 O    -2.41009    0.02304   -0.74766
 52 O     2.41009    0.02304   -0.74766
 53 O    -0.00000    0.00078   -0.02569
 54 O     0.00000   -0.00702    0.28906
 55 Sn   -0.00000    0.01523    0.78466
 56 Sn   -0.00000    0.08545    0.13046
 57 O    -0.98962   -0.01419    0.04446
 58 O     0.98962   -0.01419    0.04446
 59 O    -0.00000    0.02284   -0.38138
 60 O     0.00000   -0.02597    0.24657
 61 Sn   -0.00000    0.03180   -0.35137
 62 Sn   -0.00000    0.01561   -0.26244
 63 O     0.05398    0.00530    0.08073
 64 O    -0.05398    0.00530    0.08073
 65 O    -0.00000    0.08192    0.31778
 66 O    -0.00000    0.11116   -0.03078
 67 Sn   -0.00000    0.01457    0.45388
 68 Sn    0.00000   -0.70150   -0.32582
 69 O    -0.15263   -0.06972    0.07028
 70 O     0.15263   -0.06972    0.07028
 71 O    -0.00000    0.15405   -0.25535
 72 O     0.00000   -0.29820   -7.63562
 73 N     0.00000   -3.31735    6.11873
 74 N    -0.00000    3.66143    1.43570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.060057   26.116022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.739620   27.057246    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.491432   28.198876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:17  -2.18   +inf  -452.928037    4      1      
iter:   2  20:16:36  -2.91  -3.22  -452.918684    3      1      
iter:   3  20:19:52  -3.02  -3.43  -452.910018    3      1      
iter:   4  20:23:11  -3.56  -3.67  -452.907732    3      1      
iter:   5  20:26:30  -3.80  -3.83  -452.905930    3      1      
iter:   6  20:29:49  -3.89  -3.92  -452.906626    3      1      
iter:   7  20:33:08  -4.43  -4.08  -452.906480    2      1      
iter:   8  20:36:27  -4.87  -4.36  -452.906390    3      1      
iter:   9  20:39:46  -5.49  -4.30  -452.906400    2      1      
iter:  10  20:43:06  -5.72  -4.37  -452.906388    2      1      
iter:  11  20:46:25  -6.13  -4.71  -452.906276    2      1      
iter:  12  20:49:45  -6.22  -4.83  -452.906304    2      1      
iter:  13  20:53:03  -6.71  -5.02  -452.906334    2      1      
iter:  14  20:56:19  -7.07  -5.05  -452.906372    2      1      
iter:  15  20:59:36  -7.32  -5.25  -452.906362    2      1      
iter:  16  21:02:53  -7.70  -5.40  -452.906356    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880255, -27.752562, 0.137954) |e|*Ang

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

Kinetic:       +811.385778
Potential:     -764.781537
External:        +0.000000
XC:            -518.904932
Entropy (-ST):   -0.118392
Local:          +19.453530
--------------------------
Free energy:   -452.965552
Extrapolated:  -452.906356

Fermi level: -6.36899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.67439    0.21221
  0   319     -6.67387    0.21216
  0   320     -6.39915    0.12774
  0   321     -6.15461    0.02331

  1   318     -6.69092    0.42736
  1   319     -6.67439    0.42442
  1   320     -6.00304    0.01115
  1   321     -5.87740    0.00323



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.38516
  1 Sn   -0.00000    0.00705   -2.36548
  2 Sn   -0.00000    0.01059    1.52189
  3 O    -2.38819   -0.00251   -0.73269
  4 O     2.38819   -0.00251   -0.73269
  5 O     0.00000   -0.00888   -0.04211
  6 O     0.00000   -0.00466    0.27153
  7 Sn   -0.00000    0.02709    0.78048
  8 Sn   -0.00000    0.02294    0.35040
  9 O    -0.90564    0.03040   -0.00354
 10 O     0.90564    0.03040   -0.00354
 11 O     0.00000   -0.01618   -0.28009
 12 O     0.00000   -0.00251    0.21312
 13 Sn    0.00000   -0.01340   -0.38478
 14 Sn    0.00000   -0.00506   -0.26790
 15 O     0.05663   -0.00210    0.08446
 16 O    -0.05663   -0.00210    0.08446
 17 O     0.00000   -0.00040    0.48476
 18 O    -0.00000    0.02337    0.01359
 19 Sn    0.00000   -0.02389    0.36301
 20 Sn    0.00000   -0.10402   -2.33315
 21 O    -0.64876    0.79654    0.58531
 22 O     0.64876    0.79654    0.58531
 23 O    -0.00000    0.05624   -0.16876
 24 O    -0.00000    0.00048    1.34917
 25 Sn    0.00000   -0.01759   -2.32639
 26 Sn    0.00000   -0.00323    1.47063
 27 O    -2.41050   -0.02047   -0.75036
 28 O     2.41050   -0.02047   -0.75036
 29 O    -0.00000    0.00721   -0.07909
 30 O    -0.00000    0.01180    0.33718
 31 Sn    0.00000   -0.04098    0.79044
 32 Sn    0.00000   -0.12159    0.12588
 33 O    -0.96015   -0.03532   -0.01252
 34 O     0.96015   -0.03532   -0.01252
 35 O     0.00000   -0.04484   -0.48563
 36 O    -0.00000    0.00572    0.24036
 37 Sn   -0.00000    0.00241   -0.40727
 38 Sn    0.00000   -0.02052   -0.26331
 39 O     0.06983   -0.00186    0.10800
 40 O    -0.06983   -0.00186    0.10800
 41 O     0.00000   -0.10957    0.36304
 42 O     0.00000   -0.13016   -0.01999
 43 Sn    0.00000   -0.00623    0.37060
 44 Sn   -0.00000    0.82992   -0.69700
 45 O    -0.65061   -0.76609    0.67110
 46 O     0.65061   -0.76609    0.67110
 47 O     0.00000   -0.19372   -0.24074
 48 O     0.00000   -0.00251    1.38929
 49 Sn   -0.00000    0.01050   -2.33499
 50 Sn    0.00000   -0.00722    1.50795
 51 O    -2.41024    0.02305   -0.74795
 52 O     2.41024    0.02305   -0.74795
 53 O    -0.00000    0.00077   -0.02601
 54 O     0.00000   -0.00702    0.28881
 55 Sn   -0.00000    0.01524    0.78462
 56 Sn   -0.00000    0.08546    0.13046
 57 O    -0.98966   -0.01420    0.04429
 58 O     0.98966   -0.01420    0.04429
 59 O    -0.00000    0.02282   -0.38152
 60 O     0.00000   -0.02600    0.24640
 61 Sn   -0.00000    0.03207   -0.35131
 62 Sn   -0.00000    0.01576   -0.26212
 63 O     0.05391    0.00514    0.08069
 64 O    -0.05391    0.00514    0.08069
 65 O    -0.00000    0.08144    0.31754
 66 O    -0.00000    0.11061   -0.03059
 67 Sn   -0.00000    0.01579    0.45256
 68 Sn    0.00000   -0.69767   -0.32548
 69 O    -0.15273   -0.07039    0.07085
 70 O     0.15273   -0.07039    0.07085
 71 O    -0.00000    0.15269   -0.25541
 72 O     0.00000   -0.34860   -7.77933
 73 N     0.00000   -3.61238    6.25134
 74 N    -0.00000    3.98610    1.53282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.054280   26.115225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.771095   27.032562    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.516318   28.176109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:08:57  -2.17   +inf  -452.734081    3      1      
iter:   2  21:12:17  -2.89  -3.25  -452.723377    2      1      
iter:   3  21:15:37  -3.01  -3.47  -452.714488    3      1      
iter:   4  21:18:57  -3.59  -3.70  -452.712385    3      1      
iter:   5  21:22:15  -3.77  -3.84  -452.710544    2      1      
iter:   6  21:25:34  -3.89  -3.95  -452.711486    3      1      
iter:   7  21:28:53  -4.48  -4.15  -452.711489    2      1      
iter:   8  21:32:11  -4.93  -4.30  -452.711271    3      1      
iter:   9  21:35:29  -5.51  -4.35  -452.711311    2      1      
iter:  10  21:38:48  -5.60  -4.44  -452.711280    2      1      
iter:  11  21:42:06  -6.14  -4.79  -452.711198    2      1      
iter:  12  21:45:24  -6.63  -4.91  -452.711212    2      1      
iter:  13  21:48:42  -6.71  -5.00  -452.711231    2      1      
iter:  14  21:51:57  -6.98  -5.19  -452.711245    2      1      
iter:  15  21:55:13  -7.51  -5.35  -452.711252    2      1      

Converged after 15 iterations.

Dipole moment: (-61.880242, -27.746582, 0.156711) |e|*Ang

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

Kinetic:       +811.311837
Potential:     -764.622303
External:        +0.000000
XC:            -518.794419
Entropy (-ST):   -0.118644
Local:          +19.452954
--------------------------
Free energy:   -452.770574
Extrapolated:  -452.711252

Fermi level: -6.35346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65903    0.21223
  0   319     -6.65853    0.21218
  0   320     -6.38309    0.12745
  0   321     -6.13750    0.02299

  1   318     -6.67556    0.42739
  1   319     -6.65903    0.42446
  1   320     -5.98712    0.01111
  1   321     -5.85927    0.00315



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38445
  1 Sn   -0.00000    0.00705   -2.36538
  2 Sn   -0.00000    0.01059    1.52162
  3 O    -2.38829   -0.00250   -0.73308
  4 O     2.38829   -0.00250   -0.73308
  5 O     0.00000   -0.00889   -0.04217
  6 O     0.00000   -0.00466    0.27158
  7 Sn   -0.00000    0.02709    0.78058
  8 Sn   -0.00000    0.02293    0.35060
  9 O    -0.90559    0.03041   -0.00355
 10 O     0.90559    0.03041   -0.00355
 11 O     0.00000   -0.01614   -0.28003
 12 O     0.00000   -0.00247    0.21298
 13 Sn    0.00000   -0.01351   -0.38390
 14 Sn    0.00000   -0.00525   -0.26739
 15 O     0.05667   -0.00206    0.08430
 16 O    -0.05667   -0.00206    0.08430
 17 O     0.00000    0.00000    0.48393
 18 O    -0.00000    0.02379    0.01320
 19 Sn    0.00000   -0.02388    0.36449
 20 Sn    0.00000   -0.11039   -2.31897
 21 O    -0.64817    0.79614    0.58358
 22 O     0.64817    0.79614    0.58358
 23 O    -0.00000    0.05795   -0.16818
 24 O    -0.00000    0.00047    1.34846
 25 Sn    0.00000   -0.01759   -2.32630
 26 Sn    0.00000   -0.00324    1.47036
 27 O    -2.41060   -0.02046   -0.75073
 28 O     2.41060   -0.02046   -0.75073
 29 O    -0.00000    0.00721   -0.07916
 30 O    -0.00000    0.01180    0.33722
 31 Sn    0.00000   -0.04099    0.79053
 32 Sn    0.00000   -0.12158    0.12605
 33 O    -0.96012   -0.03530   -0.01251
 34 O     0.96012   -0.03530   -0.01251
 35 O     0.00000   -0.04485   -0.48556
 36 O    -0.00000    0.00571    0.24033
 37 Sn   -0.00000    0.00222   -0.40678
 38 Sn    0.00000   -0.02049   -0.26322
 39 O     0.06983   -0.00172    0.10797
 40 O    -0.06983   -0.00172    0.10797
 41 O     0.00000   -0.10954    0.36297
 42 O     0.00000   -0.13015   -0.01943
 43 Sn    0.00000   -0.00755    0.36961
 44 Sn   -0.00000    0.82980   -0.69822
 45 O    -0.65110   -0.76564    0.67177
 46 O     0.65110   -0.76564    0.67177
 47 O     0.00000   -0.19413   -0.23863
 48 O     0.00000   -0.00251    1.38859
 49 Sn   -0.00000    0.01050   -2.33491
 50 Sn    0.00000   -0.00721    1.50767
 51 O    -2.41034    0.02304   -0.74832
 52 O     2.41034    0.02304   -0.74832
 53 O    -0.00000    0.00077   -0.02607
 54 O     0.00000   -0.00702    0.28885
 55 Sn   -0.00000    0.01526    0.78471
 56 Sn   -0.00000    0.08547    0.13070
 57 O    -0.98962   -0.01422    0.04430
 58 O     0.98962   -0.01422    0.04430
 59 O    -0.00000    0.02279   -0.38147
 60 O     0.00000   -0.02603    0.24621
 61 Sn   -0.00000    0.03235   -0.35083
 62 Sn   -0.00000    0.01592   -0.26145
 63 O     0.05390    0.00497    0.08063
 64 O    -0.05390    0.00497    0.08063
 65 O    -0.00000    0.08096    0.31679
 66 O    -0.00000    0.11009   -0.03094
 67 Sn   -0.00000    0.01710    0.45202
 68 Sn    0.00000   -0.69355   -0.32283
 69 O    -0.15289   -0.07097    0.07144
 70 O     0.15289   -0.07097    0.07144
 71 O    -0.00000    0.15165   -0.25476
 72 O     0.00000   -0.44738   -8.04239
 73 N     0.00000   -3.80136    6.32452
 74 N    -0.00000    4.31775    1.63583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.049069   26.114017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.801142   27.006157    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.541007   28.152557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:01:16  -2.16   +inf  -452.529399    3      1      
iter:   2  22:04:35  -2.89  -3.22  -452.517682    3      1      
iter:   3  22:07:55  -3.02  -3.45  -452.508922    3      1      
iter:   4  22:11:11  -3.60  -3.69  -452.506885    3      1      
iter:   5  22:14:30  -3.75  -3.85  -452.505338    3      1      
iter:   6  22:17:49  -3.89  -3.94  -452.506633    3      1      
iter:   7  22:21:07  -4.49  -4.10  -452.506641    2      1      
iter:   8  22:24:24  -4.89  -4.26  -452.505996    3      1      
iter:   9  22:27:43  -5.47  -4.33  -452.506073    3      1      
iter:  10  22:31:01  -5.54  -4.41  -452.506035    3      1      
iter:  11  22:34:19  -6.12  -4.79  -452.505953    2      1      
iter:  12  22:37:38  -6.58  -4.87  -452.506019    2      1      
iter:  13  22:40:57  -6.70  -4.96  -452.506095    2      1      
iter:  14  22:44:13  -6.96  -5.15  -452.506086    2      1      
iter:  15  22:47:30  -7.35  -5.18  -452.506110    2      1      
iter:  16  22:50:46  -7.73  -5.17  -452.506107    2      1      

Converged after 16 iterations.

Dipole moment: (-61.880365, -27.735443, 0.160662) |e|*Ang

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

Kinetic:       +811.233878
Potential:     -764.446289
External:        +0.000000
XC:            -518.687556
Entropy (-ST):   -0.120868
Local:          +19.454295
--------------------------
Free energy:   -452.566541
Extrapolated:  -452.506107

Fermi level: -6.35039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65587    0.21222
  0   319     -6.65534    0.21217
  0   320     -6.37792    0.12631
  0   321     -6.13048    0.02218

  1   318     -6.67238    0.42737
  1   319     -6.65587    0.42444
  1   320     -5.98258    0.01095
  1   321     -5.85090    0.00299



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.38422
  1 Sn   -0.00000    0.00705   -2.36473
  2 Sn   -0.00000    0.01059    1.52247
  3 O    -2.38810   -0.00250   -0.73322
  4 O     2.38810   -0.00250   -0.73322
  5 O     0.00000   -0.00888   -0.04262
  6 O     0.00000   -0.00465    0.27116
  7 Sn   -0.00000    0.02709    0.78148
  8 Sn   -0.00000    0.02291    0.35169
  9 O    -0.90560    0.03041   -0.00378
 10 O     0.90560    0.03041   -0.00378
 11 O     0.00000   -0.01611   -0.28070
 12 O     0.00000   -0.00243    0.21224
 13 Sn    0.00000   -0.01365   -0.38239
 14 Sn    0.00000   -0.00546   -0.26575
 15 O     0.05680   -0.00207    0.08359
 16 O    -0.05680   -0.00207    0.08359
 17 O    -0.00000    0.00043    0.48205
 18 O    -0.00000    0.02428    0.01098
 19 Sn    0.00000   -0.02306    0.36743
 20 Sn    0.00000   -0.11717   -2.30289
 21 O    -0.64734    0.79553    0.58017
 22 O     0.64734    0.79553    0.58017
 23 O    -0.00000    0.05994   -0.16949
 24 O    -0.00000    0.00048    1.34825
 25 Sn    0.00000   -0.01758   -2.32565
 26 Sn    0.00000   -0.00322    1.47122
 27 O    -2.41041   -0.02046   -0.75087
 28 O     2.41041   -0.02046   -0.75087
 29 O    -0.00000    0.00720   -0.07963
 30 O    -0.00000    0.01180    0.33681
 31 Sn    0.00000   -0.04101    0.79139
 32 Sn    0.00000   -0.12158    0.12710
 33 O    -0.96013   -0.03530   -0.01273
 34 O     0.96013   -0.03530   -0.01273
 35 O     0.00000   -0.04485   -0.48622
 36 O    -0.00000    0.00571    0.23964
 37 Sn   -0.00000    0.00202   -0.40570
 38 Sn    0.00000   -0.02049   -0.26220
 39 O     0.06991   -0.00155    0.10739
 40 O    -0.06991   -0.00155    0.10739
 41 O     0.00000   -0.10948    0.36189
 42 O     0.00000   -0.13005   -0.02042
 43 Sn    0.00000   -0.00953    0.37055
 44 Sn   -0.00000    0.82954   -0.69776
 45 O    -0.65159   -0.76490    0.67111
 46 O     0.65159   -0.76490    0.67111
 47 O     0.00000   -0.19435   -0.23785
 48 O     0.00000   -0.00252    1.38838
 49 Sn   -0.00000    0.01050   -2.33424
 50 Sn    0.00000   -0.00722    1.50854
 51 O    -2.41016    0.02304   -0.74847
 52 O     2.41016    0.02304   -0.74847
 53 O    -0.00000    0.00077   -0.02655
 54 O     0.00000   -0.00702    0.28843
 55 Sn   -0.00000    0.01527    0.78559
 56 Sn   -0.00000    0.08548    0.13181
 57 O    -0.98963   -0.01423    0.04407
 58 O     0.98963   -0.01423    0.04407
 59 O    -0.00000    0.02277   -0.38215
 60 O     0.00000   -0.02607    0.24536
 61 Sn   -0.00000    0.03268   -0.34965
 62 Sn   -0.00000    0.01611   -0.25978
 63 O     0.05395    0.00482    0.08005
 64 O    -0.05395    0.00482    0.08005
 65 O    -0.00000    0.08041    0.31497
 66 O    -0.00000    0.10946   -0.03269
 67 Sn   -0.00000    0.01824    0.45267
 68 Sn    0.00000   -0.68899   -0.31871
 69 O    -0.15294   -0.07169    0.07112
 70 O     0.15294   -0.07169    0.07112
 71 O    -0.00000    0.15010   -0.25515
 72 O     0.00000   -0.61448   -8.33084
 73 N     0.00000   -3.91439    6.49614
 74 N    -0.00000    4.52609    1.69972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622662   17.539221    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.016562   18.876441    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.618296   18.941251    ( 0.0000,  0.0000,  0.0000)
  15 O      1.324504   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  16 O      5.476651   -0.004828   18.879844    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.614521   20.255191    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.613157   21.021009    ( 0.0000,  0.0000,  0.0000)
  19 Sn     0.000000   -0.024107   22.462521    ( 0.0000,  0.0000,  0.0000)
  20 Sn     3.400578    1.618588   22.423150    ( 0.0000,  0.0000,  0.0000)
  21 O      4.692517   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  22 O      2.108638   -0.073255   22.377704    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.617095   23.670614    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.834912   17.512014    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.224689   18.888784    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.872437   18.929130    ( 0.0000,  0.0000,  0.0000)
  39 O      1.323798    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477357    3.245009   18.884546    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.908186   20.143688    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.897289   21.011437    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.255530   22.447826    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.878898   22.183637    ( 0.0000,  0.0000,  0.0000)
  45 O      4.693264    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  46 O      2.107891    3.306269   22.344413    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.869541   23.696884    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.140217   17.510009    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.487116   18.771637    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.116350   18.931471    ( 0.0000,  0.0000,  0.0000)
  63 O      1.325710    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  64 O      5.475445    6.491699   18.849031    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.088299   20.131686    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.092378   21.016325    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.488810   22.473002    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.111438   22.155497    ( 0.0000,  0.0000,  0.0000)
  69 O      4.665018    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  70 O      2.136137    6.499540   22.469260    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.103793   23.702897    ( 0.0000,  0.0000,  0.0000)
  72 O      3.400578    1.042558   26.113819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.831977   26.980678    ( 0.0000,  0.0000,  0.0000)
  74 N      3.400578    1.568407   28.129135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:50  -2.13   +inf  -452.338097    3      1      
iter:   2  23:00:09  -2.82  -3.10  -452.321820    3      1      
iter:   3  23:03:29  -2.95  -3.35  -452.308860    3      1      
iter:   4  23:06:47  -3.50  -3.61  -452.307461    3      1      
iter:   5  23:10:04  -3.73  -3.74  -452.306419    3      1      
