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

User:   hao@node039.cluster
Date:   Fri May 21 19:15:38 2021
Arch:   x86_64
Pid:    64978
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:  40

Input parameters:
  gpts: [ 48  48 144]
  kpts: [3 3 1]
  maxiter: 400
  mixer: {backend: pulay,
          beta: 0.02,
          method: separate,
          nmaxold: 5,
          weight: 100.0}
  occupations: {name: fermi-dirac,
                width: 0.1}
  spinpol: False
  xc: RPBE

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

Initialize ...

Pt-setup:
  name: Platinum
  id: f04f522592575c47ad794f6b4a415b4b
  Z: 78
  valence: 16
  core: 62
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Pt.RPBE.gz
  cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2
  valence states:
                energy  radius
    6s(1.00)    -5.516   1.307
    5p(6.00)   -55.971   1.371
    6p(0.00)    -0.856   1.371
    5d(9.00)    -6.087   1.307
    *s          21.695   1.307
    *d          21.125   1.307

  Using partial waves for Pt 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

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

C-setup:
  name: Carbon
  id: 5e1162da8ccece2d28d8b78a977ec463
  Z: 6
  valence: 4
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/C.RPBE.gz
  cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -13.815   0.635
    2p(2.00)    -5.254   0.635
    *s          13.396   0.635
    *p          21.957   0.635
    *d           0.000   0.635

  Using partial waves for C as LCAO basis

Reference energy: -18020069.972898

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: 400

Symmetries present (total): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 8*3+1=25 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: 48*48*144 grid
  Fine grid: 96*96*288 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.02
  Mixing with 5 old densities
  Damping of long wave oscillations: 100 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 96*96*288 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    8*3+1=25 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: 104.39 MiB
  Calculator: 1430.09 MiB
    Density: 54.31 MiB
      Arrays: 8.10 MiB
      Localized functions: 43.13 MiB
      Mixer: 3.08 MiB
    Hamiltonian: 7.98 MiB
      Arrays: 5.30 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.68 MiB
    Wavefunctions: 1367.80 MiB
      Arrays psit_nG: 1113.57 MiB
      Eigensolver: 245.80 MiB
      Projections: 2.42 MiB
      Projectors: 6.01 MiB

Total number of cores used: 8
Domain decomposition: 1 x 2 x 4

Number of atoms: 40
Number of atomic orbitals: 448
Number of bands in calculation: 362
Bands to converge: occupied states only
Number of valence electrons: 596

... initialized

Initializing position-dependent things.

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

                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.667178    1.234500   18.678170    ( 0.0000,  0.0000,  0.0000)
  37 O      5.202929    1.817149   20.511498    ( 0.0000,  0.0000,  0.0000)
  38 C      5.881314    1.547055   19.585844    ( 0.0000,  0.0000,  0.0000)
  39 N      4.074319    0.843931   17.962568    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:22:38  +0.95   +inf  -244.858158    3      1      
iter:   2  19:28:05  -0.35  -1.42  -245.163581    37     1      
iter:   3  19:33:31  -1.09  -1.41  -242.804829    37     1      
iter:   4  19:38:46  -1.32  -1.43  -239.153095    37     1      
iter:   5  19:44:12  -1.29  -1.47  -232.837067    34     1      
iter:   6  19:49:37  -2.16  -1.64  -232.780275    3      1      
iter:   7  19:55:02  -2.39  -1.65  -231.668278    3      1      
iter:   8  20:00:28  -1.55  -1.70  -229.954051    30     1      
iter:   9  20:05:52  -1.92  -1.96  -229.747746    3      1      
iter:  10  20:11:06  -2.64  -2.12  -229.731214    4      1      
iter:  11  20:16:30  -2.94  -2.14  -229.799981    3      1      
iter:  12  20:21:54  -2.83  -2.17  -229.729364    4      1      
iter:  13  20:27:20  -2.63  -2.25  -229.897964    4      1      
iter:  14  20:32:44  -3.00  -2.31  -229.804293    3      1      
iter:  15  20:38:10  -3.07  -2.38  -229.747127    3      1      
iter:  16  20:43:28  -3.05  -2.45  -229.705919    3      1      
iter:  17  20:48:53  -2.89  -2.54  -229.643430    3      1      
iter:  18  20:54:17  -3.28  -2.81  -229.640898    2      1      
iter:  19  20:59:41  -3.55  -2.91  -229.630605    3      1      
iter:  20  21:05:06  -3.93  -3.01  -229.629883    3      1      
iter:  21  21:10:30  -4.14  -3.07  -229.629750    3      1      
iter:  22  21:15:55  -4.43  -3.15  -229.631630    3      1      
iter:  23  21:21:21  -4.44  -3.18  -229.629461    2      1      
iter:  24  21:26:38  -4.72  -3.37  -229.628341    3      1      
iter:  25  21:32:02  -4.99  -3.45  -229.628193    2      1      
iter:  26  21:37:28  -5.08  -3.49  -229.629014    3      1      
iter:  27  21:42:52  -5.12  -3.58  -229.629432    3      1      
iter:  28  21:48:19  -5.43  -3.66  -229.629250    3      1      
iter:  29  21:53:45  -5.43  -3.71  -229.628698    3      1      
iter:  30  21:59:01  -5.74  -3.82  -229.628378    3      1      
iter:  31  22:04:22  -6.37  -4.02  -229.628477    2      1      
iter:  32  22:09:46  -6.15  -4.06  -229.628571    2      1      
iter:  33  22:15:09  -6.10  -4.16  -229.628326    2      1      
iter:  34  22:20:31  -6.80  -4.24  -229.628308    2      1      
iter:  35  22:25:54  -6.99  -4.27  -229.628326    2      1      
iter:  36  22:31:09  -7.36  -4.34  -229.628239    2      1      
iter:  37  22:36:29  -7.19  -4.36  -229.628202    2      1      
iter:  38  22:41:52  -7.24  -4.45  -229.628216    2      1      
iter:  39  22:47:15  -7.38  -4.49  -229.628284    2      1      
iter:  40  22:52:47  -7.79  -4.54  -229.628294    2      1      

Converged after 40 iterations.

Dipole moment: (-3.566363, -5.154722, -0.189285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.545935
Potential:     +247.997074
External:        +0.000000
XC:            -112.699378
Entropy (-ST):   -2.023264
Local:          -17.368423
--------------------------
Free energy:   -230.639926
Extrapolated:  -229.628294

Fermi level: -5.66275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01889    0.21609
  0   297     -5.99682    0.21462
  0   298     -5.98184    0.21344
  0   299     -5.97251    0.21262

  1   296     -5.71453    0.27851
  1   297     -5.68800    0.25013
  1   298     -5.66645    0.22633
  1   299     -5.60710    0.16194



Forces in eV/Ang:
  0 Pt    0.03333   -0.01222   -0.07431
  1 Pt    0.02156    0.02751   -0.14288
  2 Pt   -0.01772   -0.00885   -0.08188
  3 Pt   -0.00126   -0.01766   -0.09616
  4 Pt    0.00842   -0.02371   -0.07897
  5 Pt    0.01900    0.01165   -0.08968
  6 Pt    0.00669   -0.00231   -0.08710
  7 Pt    0.00779    0.00243   -0.07331
  8 Pt   -0.01793    0.00001   -0.07997
  9 Pt   -0.08369   -0.01043    0.02974
 10 Pt   -0.00611    0.02912    0.10296
 11 Pt    0.01235    0.00578    0.14403
 12 Pt    0.01832    0.07069    0.00935
 13 Pt   -0.01984    0.06219    0.12584
 14 Pt   -0.07665   -0.02417    0.08152
 15 Pt   -0.06436    0.01129    0.00274
 16 Pt   -0.08977    0.02267    0.13334
 17 Pt    0.04229    0.03552   -0.00271
 18 Pt    0.09843   -0.01499   -0.20475
 19 Pt   -0.02166   -0.01175   -0.00072
 20 Pt   -0.10987   -0.00287   -0.19032
 21 Pt    0.02193   -0.00171   -0.00692
 22 Pt   -0.00557    0.00910    0.01326
 23 Pt    0.01514   -0.27975    0.30563
 24 Pt   -0.00222   -0.02485   -0.13685
 25 Pt   -0.05803    0.01664    0.06575
 26 Pt    0.16941    0.07522    0.23964
 27 Pt    0.57112   -0.17343   -0.19219
 28 Pt   -0.66655   -0.33994   -0.30759
 29 Pt   -0.50300   -0.17575    0.36883
 30 Pt   -0.05496    0.05074    0.05890
 31 Pt   -0.10032    0.31494   -0.25430
 32 Pt   -0.06472    0.42567   -0.20939
 33 Pt    0.03500   -0.13028   -0.03707
 34 Pt    0.05945   -0.04881    0.11462
 35 Pt   -0.06094   -0.11328    0.04200
 36 N     0.26435    0.15569    0.20295
 37 O     0.09803   -0.08490    0.11862
 38 C     0.34540    0.20190    0.26147
 39 N     0.11289    0.03486   -0.09160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.668412    1.234060   18.679289    ( 0.0000,  0.0000,  0.0000)
  37 O      5.202090    1.817846   20.510824    ( 0.0000,  0.0000,  0.0000)
  38 C      5.881392    1.548698   19.586232    ( 0.0000,  0.0000,  0.0000)
  39 N      4.076695    0.845340   17.962305    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:51:39  -4.57   +inf  -229.629405    2      1      
iter:   2  23:57:04  -5.48  -3.94  -229.629505    2      1      
iter:   3  00:02:29  -6.09  -3.97  -229.629284    2      1      
iter:   4  00:07:54  -5.75  -4.12  -229.629249    2      1      
iter:   5  00:13:10  -6.37  -4.37  -229.629244    2      1      
iter:   6  00:18:34  -6.75  -4.53  -229.629249    2      1      
iter:   7  00:23:58  -6.82  -4.54  -229.629233    2      1      
iter:   8  00:29:22  -7.25  -4.73  -229.629223    2      1      
iter:   9  00:34:41  -7.33  -4.78  -229.629212    2      1      
iter:  10  00:39:57  -7.61  -4.80  -229.629194    2      1      

Converged after 10 iterations.

Dipole moment: (-3.563202, -5.147601, -0.188115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.129704
Potential:     +248.613381
External:        +0.000000
XC:            -112.723852
Entropy (-ST):   -2.023369
Local:          -17.377334
--------------------------
Free energy:   -230.640878
Extrapolated:  -229.629194

Fermi level: -5.66155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01792    0.21610
  0   297     -5.99562    0.21462
  0   298     -5.98061    0.21344
  0   299     -5.97142    0.21263

  1   296     -5.71339    0.27857
  1   297     -5.68683    0.25017
  1   298     -5.66527    0.22636
  1   299     -5.60577    0.16180



Forces in eV/Ang:
  0 Pt    0.03255   -0.01287   -0.07658
  1 Pt    0.02114    0.02695   -0.14267
  2 Pt   -0.01663   -0.00859   -0.08264
  3 Pt   -0.00190   -0.01698   -0.09857
  4 Pt    0.00932   -0.02281   -0.07937
  5 Pt    0.01867    0.01157   -0.09329
  6 Pt    0.00746   -0.00192   -0.08977
  7 Pt    0.00701    0.00210   -0.07527
  8 Pt   -0.01794   -0.00057   -0.08243
  9 Pt   -0.08340   -0.01138    0.02670
 10 Pt   -0.00509    0.02966    0.09891
 11 Pt    0.01107    0.00599    0.14124
 12 Pt    0.01990    0.07009    0.00552
 13 Pt   -0.02055    0.06097    0.12243
 14 Pt   -0.07764   -0.02420    0.07917
 15 Pt   -0.06342    0.01172   -0.00077
 16 Pt   -0.08970    0.02329    0.13062
 17 Pt    0.04172    0.03673   -0.00603
 18 Pt    0.09753   -0.01517   -0.20341
 19 Pt   -0.02127   -0.01083    0.00212
 20 Pt   -0.10918   -0.00155   -0.18937
 21 Pt    0.02120   -0.00109   -0.00362
 22 Pt   -0.00560    0.00899    0.01671
 23 Pt    0.01571   -0.28104    0.30784
 24 Pt   -0.00140   -0.02478   -0.13465
 25 Pt   -0.05895    0.01703    0.06919
 26 Pt    0.17010    0.07419    0.24218
 27 Pt    0.56779   -0.17114   -0.19019
 28 Pt   -0.63924   -0.32398   -0.28806
 29 Pt   -0.49801   -0.17481    0.37291
 30 Pt   -0.05185    0.05012    0.05807
 31 Pt   -0.09822    0.32460   -0.25833
 32 Pt   -0.06692    0.42046   -0.20404
 33 Pt    0.03516   -0.13192   -0.04057
 34 Pt    0.05953   -0.05036    0.11034
 35 Pt   -0.06141   -0.11036    0.04273
 36 N     0.24469    0.18962    0.22659
 37 O     0.07639   -0.05937    0.13995
 38 C     0.39169    0.18148    0.20237
 39 N     0.10420    0.02839   -0.09919

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.670561    1.233555   18.681689    ( 0.0000,  0.0000,  0.0000)
  37 O      5.200221    1.819478   20.509729    ( 0.0000,  0.0000,  0.0000)
  38 C      5.881985    1.551639   19.586331    ( 0.0000,  0.0000,  0.0000)
  39 N      4.081200    0.848001   17.961723    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:11  -4.04   +inf  -229.635389    3      1      
iter:   2  01:18:33  -4.77  -3.37  -229.633536    2      1      
iter:   3  01:23:51  -5.53  -3.41  -229.631062    3      1      
iter:   4  01:29:14  -5.74  -4.02  -229.630496    3      1      
iter:   5  01:34:39  -5.83  -4.16  -229.630813    2      1      
iter:   6  01:40:03  -6.40  -4.29  -229.630834    2      1      
iter:   7  01:45:27  -6.32  -4.29  -229.630538    2      1      
iter:   8  01:50:51  -6.53  -4.45  -229.630566    2      1      
iter:   9  01:56:05  -6.78  -4.50  -229.630606    2      1      
iter:  10  02:01:23  -7.14  -4.72  -229.630575    2      1      
iter:  11  02:06:40  -7.24  -4.76  -229.630579    2      1      
iter:  12  02:11:58  -7.46  -4.72  -229.630568    2      1      

Converged after 12 iterations.

Dipole moment: (-3.555858, -5.133560, -0.189935) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.192294
Potential:     +248.665547
External:        +0.000000
XC:            -112.709545
Entropy (-ST):   -2.023410
Local:          -17.382571
--------------------------
Free energy:   -230.642272
Extrapolated:  -229.630568

Fermi level: -5.66276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01882    0.21608
  0   297     -5.99697    0.21463
  0   298     -5.98192    0.21345
  0   299     -5.97251    0.21262

  1   296     -5.71458    0.27854
  1   297     -5.68811    0.25023
  1   298     -5.66650    0.22638
  1   299     -5.60686    0.16168



Forces in eV/Ang:
  0 Pt    0.03281   -0.01247   -0.07535
  1 Pt    0.02080    0.02741   -0.14289
  2 Pt   -0.01657   -0.00889   -0.08242
  3 Pt   -0.00140   -0.01700   -0.09684
  4 Pt    0.00822   -0.02287   -0.07934
  5 Pt    0.01935    0.01141   -0.09126
  6 Pt    0.00747   -0.00211   -0.08742
  7 Pt    0.00692    0.00256   -0.07365
  8 Pt   -0.01748   -0.00069   -0.08062
  9 Pt   -0.08451   -0.01004    0.02758
 10 Pt   -0.00593    0.02970    0.10068
 11 Pt    0.01294    0.00545    0.14168
 12 Pt    0.01812    0.07061    0.00629
 13 Pt   -0.02044    0.06216    0.12307
 14 Pt   -0.07616   -0.02452    0.07936
 15 Pt   -0.06336    0.01225    0.00032
 16 Pt   -0.08972    0.02220    0.13155
 17 Pt    0.04242    0.03499   -0.00547
 18 Pt    0.09882   -0.01527   -0.20130
 19 Pt   -0.02233   -0.00965    0.00482
 20 Pt   -0.10866   -0.00193   -0.18744
 21 Pt    0.02199   -0.00211   -0.00152
 22 Pt   -0.00744    0.00906    0.01887
 23 Pt    0.01555   -0.28059    0.31020
 24 Pt   -0.00146   -0.02523   -0.13158
 25 Pt   -0.05952    0.01728    0.07048
 26 Pt    0.16955    0.07411    0.24446
 27 Pt    0.56506   -0.16984   -0.18918
 28 Pt   -0.58864   -0.29373   -0.25183
 29 Pt   -0.48141   -0.18329    0.36604
 30 Pt   -0.05127    0.04884    0.05924
 31 Pt   -0.09905    0.35306   -0.27570
 32 Pt   -0.06509    0.40876   -0.19629
 33 Pt    0.03411   -0.13099   -0.04111
 34 Pt    0.05961   -0.04943    0.11244
 35 Pt   -0.06086   -0.10826    0.04400
 36 N     0.20717    0.22066    0.19533
 37 O     0.08790   -0.04849    0.13464
 38 C     0.39252    0.14641    0.20477
 39 N     0.01844   -0.04571   -0.12711

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.674813    1.233308   18.687178    ( 0.0000,  0.0000,  0.0000)
  37 O      5.195486    1.824165   20.506928    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883772    1.558029   19.586055    ( 0.0000,  0.0000,  0.0000)
  39 N      4.090425    0.852837   17.959460    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:01  -3.36   +inf  -229.647230    3      1      
iter:   2  02:33:24  -4.13  -3.09  -229.646283    3      1      
iter:   3  02:38:46  -4.86  -3.09  -229.633896    2      1      
iter:   4  02:44:10  -5.06  -3.74  -229.632260    3      1      
iter:   5  02:49:30  -5.20  -3.84  -229.632948    2      1      
iter:   6  02:54:47  -5.62  -3.90  -229.632976    2      1      
iter:   7  03:00:08  -5.70  -3.92  -229.632140    3      1      
iter:   8  03:05:31  -6.14  -4.11  -229.632110    2      1      
iter:   9  03:10:53  -6.08  -4.15  -229.632205    2      1      
iter:  10  03:16:14  -6.39  -4.21  -229.632139    2      1      
iter:  11  03:21:30  -6.48  -4.34  -229.632056    2      1      
iter:  12  03:26:50  -6.80  -4.39  -229.631977    2      1      
iter:  13  03:32:13  -6.58  -4.50  -229.632043    2      1      
iter:  14  03:37:23  -7.20  -4.63  -229.632049    1      1      
iter:  15  03:42:33  -7.39  -4.68  -229.632035    2      1      
iter:  16  03:47:30  -7.71  -4.79  -229.632035    2      1      

Converged after 16 iterations.

Dipole moment: (-3.540944, -5.104527, -0.195976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.296064
Potential:     +248.750860
External:        +0.000000
XC:            -112.690832
Entropy (-ST):   -2.023590
Local:          -17.384204
--------------------------
Free energy:   -230.643830
Extrapolated:  -229.632035

Fermi level: -5.66853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02450    0.21608
  0   297     -6.00284    0.21464
  0   298     -5.98776    0.21345
  0   299     -5.97829    0.21262

  1   296     -5.72030    0.27849
  1   297     -5.69394    0.25030
  1   298     -5.67227    0.22638
  1   299     -5.61254    0.16159



Forces in eV/Ang:
  0 Pt    0.03313   -0.01252   -0.07634
  1 Pt    0.02078    0.02686   -0.14359
  2 Pt   -0.01709   -0.00903   -0.08262
  3 Pt   -0.00137   -0.01717   -0.09724
  4 Pt    0.00818   -0.02360   -0.07947
  5 Pt    0.01971    0.01165   -0.09199
  6 Pt    0.00808   -0.00130   -0.08706
  7 Pt    0.00761    0.00339   -0.07428
  8 Pt   -0.01791   -0.00022   -0.08128
  9 Pt   -0.08421   -0.01044    0.02525
 10 Pt   -0.00608    0.02914    0.09953
 11 Pt    0.01258    0.00528    0.14049
 12 Pt    0.01816    0.07005    0.00460
 13 Pt   -0.02038    0.06200    0.12198
 14 Pt   -0.07654   -0.02439    0.07778
 15 Pt   -0.06139    0.01335   -0.00011
 16 Pt   -0.08905    0.02248    0.12994
 17 Pt    0.04159    0.03518   -0.00734
 18 Pt    0.09824   -0.01537   -0.20303
 19 Pt   -0.02178   -0.00998    0.00391
 20 Pt   -0.10751   -0.00168   -0.19016
 21 Pt    0.02143   -0.00171   -0.00231
 22 Pt   -0.00856    0.00928    0.01750
 23 Pt    0.01497   -0.28156    0.30920
 24 Pt   -0.00149   -0.02541   -0.13149
 25 Pt   -0.05995    0.01710    0.06841
 26 Pt    0.16753    0.07451    0.24130
 27 Pt    0.56206   -0.16720   -0.19186
 28 Pt   -0.50088   -0.24136   -0.19564
 29 Pt   -0.44897   -0.19915    0.34415
 30 Pt   -0.05113    0.04606    0.05584
 31 Pt   -0.09424    0.40551   -0.30678
 32 Pt   -0.06292    0.38747   -0.18550
 33 Pt    0.03238   -0.12969   -0.04669
 34 Pt    0.06153   -0.04787    0.10870
 35 Pt   -0.06169   -0.10495    0.04190
 36 N     0.19811    0.25591    0.10498
 37 O     0.17677   -0.05737    0.04361
 38 C     0.28664    0.13087    0.34905
 39 N    -0.09867   -0.19153   -0.15448

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.675517    1.234025   18.688063    ( 0.0000,  0.0000,  0.0000)
  37 O      5.194543    1.825934   20.505332    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883698    1.559450   19.586650    ( 0.0000,  0.0000,  0.0000)
  39 N      4.091582    0.852459   17.958173    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:08  -4.37   +inf  -229.652359    3      1      
iter:   2  04:04:33  -4.35  -3.01  -229.649019    3      1      
iter:   3  04:09:48  -5.29  -3.03  -229.633004    3      1      
iter:   4  04:15:13  -5.98  -4.14  -229.632908    3      1      
iter:   5  04:20:37  -6.19  -4.36  -229.632756    3      1      
iter:   6  04:25:59  -6.36  -4.40  -229.632579    2      1      
iter:   7  04:31:23  -6.78  -4.54  -229.632699    2      1      
iter:   8  04:36:46  -7.30  -4.62  -229.632751    2      1      
iter:   9  04:41:50  -7.41  -4.68  -229.632713    2      1      

Converged after 9 iterations.

Dipole moment: (-3.541746, -5.105227, -0.194077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.192596
Potential:     +248.656546
External:        +0.000000
XC:            -112.717159
Entropy (-ST):   -2.023468
Local:          -17.367771
--------------------------
Free energy:   -230.644447
Extrapolated:  -229.632713

Fermi level: -5.66646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02251    0.21608
  0   297     -6.00086    0.21465
  0   298     -5.98575    0.21346
  0   299     -5.97623    0.21262

  1   296     -5.71815    0.27841
  1   297     -5.69194    0.25038
  1   298     -5.67024    0.22641
  1   299     -5.61053    0.16164



Forces in eV/Ang:
  0 Pt    0.03299   -0.01247   -0.07494
  1 Pt    0.02069    0.02689   -0.14224
  2 Pt   -0.01678   -0.00895   -0.08162
  3 Pt   -0.00166   -0.01704   -0.09605
  4 Pt    0.00835   -0.02337   -0.07869
  5 Pt    0.01976    0.01169   -0.09112
  6 Pt    0.00820   -0.00123   -0.08602
  7 Pt    0.00755    0.00322   -0.07325
  8 Pt   -0.01795   -0.00052   -0.08003
  9 Pt   -0.08455   -0.01048    0.02605
 10 Pt   -0.00596    0.02896    0.10055
 11 Pt    0.01288    0.00551    0.14169
 12 Pt    0.01799    0.07015    0.00564
 13 Pt   -0.01990    0.06207    0.12317
 14 Pt   -0.07675   -0.02449    0.07876
 15 Pt   -0.06133    0.01340    0.00105
 16 Pt   -0.08901    0.02243    0.13099
 17 Pt    0.04152    0.03504   -0.00634
 18 Pt    0.09790   -0.01512   -0.20363
 19 Pt   -0.02237   -0.01059    0.00402
 20 Pt   -0.10706   -0.00168   -0.19012
 21 Pt    0.02138   -0.00148   -0.00338
 22 Pt   -0.00907    0.00899    0.01735
 23 Pt    0.01492   -0.28173    0.30876
 24 Pt   -0.00202   -0.02545   -0.13206
 25 Pt   -0.05965    0.01689    0.06750
 26 Pt    0.16647    0.07420    0.24060
 27 Pt    0.56760   -0.16866   -0.18830
 28 Pt   -0.51258   -0.24935   -0.21792
 29 Pt   -0.45318   -0.19619    0.33900
 30 Pt   -0.05506    0.04630    0.05542
 31 Pt   -0.08456    0.39644   -0.30078
 32 Pt   -0.06111    0.38990   -0.17873
 33 Pt    0.03170   -0.12857   -0.04433
 34 Pt    0.06268   -0.04441    0.10959
 35 Pt   -0.06184   -0.10767    0.04013
 36 N     0.23239    0.28697    0.14824
 37 O     0.13806   -0.00299    0.06870
 38 C     0.34183    0.14760    0.26504
 39 N    -0.02626   -0.17862   -0.18064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.679178    1.235917   18.691996    ( 0.0000,  0.0000,  0.0000)
  37 O      5.190835    1.832040   20.500609    ( 0.0000,  0.0000,  0.0000)
  38 C      5.884021    1.565087   19.587595    ( 0.0000,  0.0000,  0.0000)
  39 N      4.098126    0.852964   17.954241    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:01  -3.45   +inf  -229.659468    3      1      
iter:   2  05:50:23  -4.05  -2.94  -229.655599    3      1      
iter:   3  05:55:39  -4.85  -2.96  -229.634415    3      1      
iter:   4  06:01:04  -5.30  -3.84  -229.634490    3      1      
iter:   5  06:06:28  -5.26  -3.96  -229.634039    3      1      
iter:   6  06:11:52  -5.66  -4.04  -229.633518    2      1      
iter:   7  06:17:12  -5.92  -4.11  -229.633724    2      1      
iter:   8  06:22:33  -6.37  -4.23  -229.633764    2      1      
iter:   9  06:27:55  -6.52  -4.26  -229.633755    2      1      
iter:  10  06:33:18  -6.53  -4.30  -229.633675    2      1      
iter:  11  06:38:43  -6.40  -4.43  -229.633571    2      1      
iter:  12  06:43:57  -6.97  -4.61  -229.633580    2      1      
iter:  13  06:49:09  -7.21  -4.65  -229.633610    2      1      
iter:  14  06:54:21  -7.09  -4.74  -229.633638    2      1      
iter:  15  06:59:26  -7.75  -4.86  -229.633639    2      1      

Converged after 15 iterations.

Dipole moment: (-3.539143, -5.097464, -0.190855) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.013183
Potential:     +248.525609
External:        +0.000000
XC:            -112.759676
Entropy (-ST):   -2.023455
Local:          -17.374661
--------------------------
Free energy:   -230.645367
Extrapolated:  -229.633639

Fermi level: -5.66348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.01924    0.21606
  0   297     -5.99787    0.21465
  0   298     -5.98280    0.21346
  0   299     -5.97312    0.21261

  1   296     -5.71519    0.27843
  1   297     -5.68902    0.25045
  1   298     -5.66721    0.22636
  1   299     -5.60761    0.16171



Forces in eV/Ang:
  0 Pt    0.03314   -0.01282   -0.07606
  1 Pt    0.02060    0.02679   -0.14384
  2 Pt   -0.01697   -0.00893   -0.08241
  3 Pt   -0.00144   -0.01724   -0.09691
  4 Pt    0.00818   -0.02376   -0.07923
  5 Pt    0.01983    0.01170   -0.09189
  6 Pt    0.00881   -0.00055   -0.08623
  7 Pt    0.00797    0.00391   -0.07407
  8 Pt   -0.01824   -0.00027   -0.08114
  9 Pt   -0.08418   -0.01046    0.02612
 10 Pt   -0.00559    0.02909    0.10248
 11 Pt    0.01229    0.00533    0.14241
 12 Pt    0.01826    0.06981    0.00645
 13 Pt   -0.02023    0.06181    0.12426
 14 Pt   -0.07704   -0.02453    0.07936
 15 Pt   -0.06023    0.01343    0.00333
 16 Pt   -0.08866    0.02243    0.13147
 17 Pt    0.04138    0.03524   -0.00565
 18 Pt    0.09717   -0.01529   -0.20216
 19 Pt   -0.02155   -0.01008    0.00386
 20 Pt   -0.10668   -0.00176   -0.19084
 21 Pt    0.02146   -0.00102   -0.00139
 22 Pt   -0.00988    0.00954    0.01776
 23 Pt    0.01421   -0.28249    0.31062
 24 Pt   -0.00176   -0.02522   -0.12838
 25 Pt   -0.06133    0.01644    0.06715
 26 Pt    0.16572    0.07424    0.23802
 27 Pt    0.56128   -0.16868   -0.18679
 28 Pt   -0.48553   -0.23052   -0.18607
 29 Pt   -0.39819   -0.22166    0.32084
 30 Pt   -0.05034    0.04572    0.06062
 31 Pt   -0.08622    0.43702   -0.31764
 32 Pt   -0.06403    0.37966   -0.17323
 33 Pt    0.03114   -0.12845   -0.04090
 34 Pt    0.06235   -0.04624    0.11494
 35 Pt   -0.06157   -0.10660    0.04546
 36 N     0.14816    0.28692    0.17332
 37 O     0.03511   -0.00502    0.29211
 38 C     0.47272    0.03956    0.07055
 39 N    -0.17503   -0.20097   -0.10242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.679007    1.237652   18.692380    ( 0.0000,  0.0000,  0.0000)
  37 O      5.189420    1.834416   20.500594    ( 0.0000,  0.0000,  0.0000)
  38 C      5.884559    1.565022   19.586462    ( 0.0000,  0.0000,  0.0000)
  39 N      4.096928    0.850403   17.953073    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:56  -4.30   +inf  -229.636207    3      1      
iter:   2  07:16:21  -5.18  -3.58  -229.636423    3      1      
iter:   3  07:21:29  -5.91  -3.59  -229.635305    2      1      
iter:   4  07:26:10  -5.10  -4.01  -229.634888    3      1      
iter:   5  07:30:52  -6.21  -4.05  -229.634704    2      1      
iter:   6  07:35:34  -6.28  -4.31  -229.634669    2      1      
iter:   7  07:40:16  -6.13  -4.35  -229.634720    3      1      
iter:   8  07:44:58  -6.69  -4.45  -229.634683    2      1      
iter:   9  07:49:39  -6.59  -4.48  -229.634571    2      1      
iter:  10  07:54:18  -6.75  -4.64  -229.634560    2      1      
iter:  11  07:58:58  -7.30  -4.64  -229.634587    2      1      
iter:  12  08:03:37  -7.48  -4.74  -229.634638    2      1      

Converged after 12 iterations.

Dipole moment: (-3.542617, -5.104189, -0.197138) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.863846
Potential:     +248.396303
External:        +0.000000
XC:            -112.766653
Entropy (-ST):   -2.023467
Local:          -17.388709
--------------------------
Free energy:   -230.646372
Extrapolated:  -229.634638

Fermi level: -5.66905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02482    0.21606
  0   297     -6.00334    0.21464
  0   298     -5.98833    0.21346
  0   299     -5.97871    0.21261

  1   296     -5.72077    0.27844
  1   297     -5.69459    0.25045
  1   298     -5.67273    0.22631
  1   299     -5.61324    0.16178



Forces in eV/Ang:
  0 Pt    0.03320   -0.01327   -0.07412
  1 Pt    0.02127    0.02669   -0.14182
  2 Pt   -0.01764   -0.00868   -0.08038
  3 Pt   -0.00102   -0.01733   -0.09533
  4 Pt    0.00842   -0.02411   -0.07726
  5 Pt    0.01921    0.01173   -0.09002
  6 Pt    0.00895   -0.00049   -0.08482
  7 Pt    0.00823    0.00403   -0.07226
  8 Pt   -0.01857    0.00028   -0.07949
  9 Pt   -0.08334   -0.01080    0.02514
 10 Pt   -0.00547    0.02878    0.10096
 11 Pt    0.01131    0.00556    0.14191
 12 Pt    0.01878    0.06955    0.00537
 13 Pt   -0.02024    0.06141    0.12332
 14 Pt   -0.07764   -0.02423    0.07876
 15 Pt   -0.06021    0.01260    0.00260
 16 Pt   -0.08830    0.02281    0.13036
 17 Pt    0.04087    0.03587   -0.00653
 18 Pt    0.09672   -0.01492   -0.20103
 19 Pt   -0.02163   -0.01117    0.00472
 20 Pt   -0.10675   -0.00180   -0.18969
 21 Pt    0.02103   -0.00080   -0.00123
 22 Pt   -0.00938    0.00958    0.01795
 23 Pt    0.01408   -0.28194    0.31080
 24 Pt   -0.00175   -0.02482   -0.12748
 25 Pt   -0.06057    0.01578    0.06685
 26 Pt    0.16329    0.07352    0.23558
 27 Pt    0.55862   -0.16580   -0.18749
 28 Pt   -0.51999   -0.25230   -0.22333
 29 Pt   -0.40074   -0.22066    0.30721
 30 Pt   -0.05309    0.04451    0.05445
 31 Pt   -0.08122    0.41334   -0.30564
 32 Pt   -0.05926    0.37826   -0.18389
 33 Pt    0.03109   -0.12635   -0.04519
 34 Pt    0.06279   -0.04339    0.10858
 35 Pt   -0.06153   -0.10809    0.03704
 36 N     0.22218    0.25331    0.10369
 37 O     0.14918   -0.05537    0.13123
 38 C     0.29851    0.13617    0.30260
 39 N    -0.11869   -0.14733   -0.09458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.679801    1.242137   18.692397    ( 0.0000,  0.0000,  0.0000)
  37 O      5.186819    1.840516   20.498457    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883325    1.566587   19.587117    ( 0.0000,  0.0000,  0.0000)
  39 N      4.093805    0.843919   17.950171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:49  -3.67   +inf  -229.641689    2      1      
iter:   2  08:31:31  -4.53  -3.30  -229.640373    3      1      
iter:   3  08:36:12  -5.23  -3.29  -229.636955    2      1      
iter:   4  08:40:53  -5.31  -3.85  -229.636677    3      1      
iter:   5  08:45:35  -5.54  -4.00  -229.636079    3      1      
iter:   6  08:50:16  -6.31  -4.09  -229.636071    2      1      
iter:   7  08:54:58  -6.48  -4.09  -229.636062    2      1      
iter:   8  08:59:39  -5.80  -4.22  -229.636100    2      1      
iter:   9  09:04:20  -6.44  -4.30  -229.636157    2      1      
iter:  10  09:09:02  -6.51  -4.35  -229.636083    2      1      
iter:  11  09:13:43  -6.57  -4.43  -229.636079    2      1      
iter:  12  09:18:19  -6.97  -4.57  -229.636014    2      1      
iter:  13  09:22:56  -7.45  -4.68  -229.635987    2      1      

Converged after 13 iterations.

Dipole moment: (-3.556086, -5.128021, -0.195584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.830264
Potential:     +248.370041
External:        +0.000000
XC:            -112.782997
Entropy (-ST):   -2.023392
Local:          -17.381071
--------------------------
Free energy:   -230.647683
Extrapolated:  -229.635987

Fermi level: -5.66786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02358    0.21606
  0   297     -6.00189    0.21462
  0   298     -5.98701    0.21345
  0   299     -5.97743    0.21260

  1   296     -5.71968    0.27855
  1   297     -5.69348    0.25054
  1   298     -5.67148    0.22625
  1   299     -5.61231    0.16204



Forces in eV/Ang:
  0 Pt    0.03278   -0.01361   -0.07500
  1 Pt    0.02114    0.02767   -0.14462
  2 Pt   -0.01682   -0.00814   -0.08241
  3 Pt   -0.00093   -0.01726   -0.09643
  4 Pt    0.00848   -0.02347   -0.07853
  5 Pt    0.01880    0.01118   -0.09085
  6 Pt    0.00929   -0.00055   -0.08588
  7 Pt    0.00742    0.00370   -0.07322
  8 Pt   -0.01813   -0.00050   -0.08150
  9 Pt   -0.08421   -0.00969    0.02605
 10 Pt   -0.00452    0.03036    0.10161
 11 Pt    0.01174    0.00573    0.14275
 12 Pt    0.01902    0.07113    0.00609
 13 Pt   -0.02090    0.06115    0.12349
 14 Pt   -0.07702   -0.02512    0.07983
 15 Pt   -0.06269    0.01037    0.00393
 16 Pt   -0.08886    0.02210    0.13102
 17 Pt    0.04329    0.03477   -0.00538
 18 Pt    0.09870   -0.01535   -0.19972
 19 Pt   -0.02547   -0.01415    0.00488
 20 Pt   -0.10580   -0.00288   -0.19123
 21 Pt    0.01996   -0.00073   -0.00260
 22 Pt   -0.00950    0.01150    0.01385
 23 Pt    0.01599   -0.27987    0.31200
 24 Pt   -0.00023   -0.02439   -0.12867
 25 Pt   -0.05956    0.01744    0.07123
 26 Pt    0.15974    0.07138    0.23414
 27 Pt    0.56261   -0.16805   -0.18072
 28 Pt   -0.60653   -0.29924   -0.27298
 29 Pt   -0.38541   -0.22762    0.30912
 30 Pt   -0.05236    0.04106    0.05801
 31 Pt   -0.08259    0.37276   -0.27966
 32 Pt   -0.05950    0.38736   -0.19279
 33 Pt    0.02892   -0.12270   -0.03628
 34 Pt    0.06775   -0.03544    0.11212
 35 Pt   -0.06359   -0.11136    0.03830
 36 N     0.15554    0.23712    0.16877
 37 O     0.11184   -0.06121    0.14644
 38 C     0.34591    0.14965    0.22186
 39 N    -0.04665   -0.04507   -0.02403

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.682019    1.246501   18.696108    ( 0.0000,  0.0000,  0.0000)
  37 O      5.181353    1.848842   20.495492    ( 0.0000,  0.0000,  0.0000)
  38 C      5.884065    1.571470   19.586539    ( 0.0000,  0.0000,  0.0000)
  39 N      4.096014    0.841025   17.946885    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:16  -3.44   +inf  -229.641757    3      1      
iter:   2  09:50:57  -4.43  -3.44  -229.641055    3      1      
iter:   3  09:55:38  -5.15  -3.43  -229.638832    2      1      
iter:   4  10:00:19  -5.16  -3.83  -229.637195    3      1      
iter:   5  10:05:00  -5.20  -3.86  -229.637336    3      1      
iter:   6  10:09:42  -5.91  -4.10  -229.637345    2      1      
iter:   7  10:14:24  -6.23  -4.10  -229.637152    2      1      
iter:   8  10:19:05  -5.87  -4.23  -229.637118    3      1      
iter:   9  10:23:47  -6.07  -4.26  -229.637075    2      1      
iter:  10  10:28:29  -6.33  -4.21  -229.637138    2      1      
iter:  11  10:33:10  -6.64  -4.42  -229.637033    2      1      
iter:  12  10:37:49  -7.10  -4.49  -229.637003    2      1      
iter:  13  10:42:27  -7.26  -4.57  -229.637015    2      1      
iter:  14  10:46:59  -7.19  -4.63  -229.637047    2      1      
iter:  15  10:51:31  -7.71  -4.73  -229.637028    2      1      

Converged after 15 iterations.

Dipole moment: (-3.557955, -5.129521, -0.203215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.512957
Potential:     +248.081043
External:        +0.000000
XC:            -112.805282
Entropy (-ST):   -2.023394
Local:          -17.388134
--------------------------
Free energy:   -230.648725
Extrapolated:  -229.637028

Fermi level: -5.67459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03013    0.21605
  0   297     -6.00855    0.21461
  0   298     -5.99367    0.21344
  0   299     -5.98413    0.21260

  1   296     -5.72636    0.27848
  1   297     -5.70034    0.25067
  1   298     -5.67816    0.22618
  1   299     -5.61913    0.16213



Forces in eV/Ang:
  0 Pt    0.03296   -0.01414   -0.07377
  1 Pt    0.02139    0.02741   -0.14311
  2 Pt   -0.01716   -0.00835   -0.08103
  3 Pt   -0.00085   -0.01731   -0.09538
  4 Pt    0.00820   -0.02387   -0.07766
  5 Pt    0.01906    0.01134   -0.09011
  6 Pt    0.00939   -0.00010   -0.08550
  7 Pt    0.00799    0.00441   -0.07232
  8 Pt   -0.01843   -0.00017   -0.08013
  9 Pt   -0.08357   -0.01028    0.02422
 10 Pt   -0.00499    0.02949    0.10054
 11 Pt    0.01123    0.00579    0.14083
 12 Pt    0.01877    0.07020    0.00408
 13 Pt   -0.02052    0.06103    0.12168
 14 Pt   -0.07737   -0.02469    0.07791
 15 Pt   -0.06119    0.01063    0.00346
 16 Pt   -0.08824    0.02276    0.12913
 17 Pt    0.04229    0.03520   -0.00699
 18 Pt    0.09746   -0.01507   -0.19933
 19 Pt   -0.02285   -0.01161    0.00436
 20 Pt   -0.10707   -0.00274   -0.18960
 21 Pt    0.02043   -0.00050   -0.00059
 22 Pt   -0.00909    0.01135    0.01582
 23 Pt    0.01491   -0.28126    0.31217
 24 Pt    0.00039   -0.02316   -0.12480
 25 Pt   -0.06145    0.01616    0.06840
 26 Pt    0.16006    0.07091    0.22813
 27 Pt    0.54513   -0.16220   -0.18583
 28 Pt   -0.61391   -0.30554   -0.27876
 29 Pt   -0.35093   -0.24475    0.28167
 30 Pt   -0.04959    0.04418    0.05151
 31 Pt   -0.08532    0.37604   -0.29169
 32 Pt   -0.05783    0.37504   -0.20382
 33 Pt    0.03134   -0.12453   -0.04633
 34 Pt    0.06157   -0.04343    0.10386
 35 Pt   -0.05971   -0.11054    0.03287
 36 N     0.23253    0.18111    0.08320
 37 O     0.22858   -0.13486   -0.01176
 38 C     0.15584    0.22596    0.47207
 39 N    -0.09571   -0.00110    0.03086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.686869    1.253160   18.702975    ( 0.0000,  0.0000,  0.0000)
  37 O      5.172378    1.862334   20.488802    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883983    1.581907   19.588072    ( 0.0000,  0.0000,  0.0000)
  39 N      4.100182    0.838656   17.943195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:01:43  -2.99   +inf  -229.648024    3      1      
iter:   2  11:06:25  -3.94  -3.16  -229.646514    3      1      
iter:   3  11:11:07  -4.65  -3.19  -229.640517    3      1      
iter:   4  11:15:48  -4.96  -3.78  -229.639790    3      1      
iter:   5  11:20:29  -5.19  -3.88  -229.639499    3      1      
iter:   6  11:25:11  -5.36  -3.96  -229.639494    2      1      
iter:   7  11:29:53  -5.27  -4.05  -229.639059    3      1      
iter:   8  11:34:34  -6.09  -4.22  -229.639054    2      1      
iter:   9  11:39:16  -6.16  -4.29  -229.639224    3      1      
iter:  10  11:43:58  -6.55  -4.41  -229.639232    2      1      
iter:  11  11:48:40  -6.86  -4.40  -229.639213    2      1      
iter:  12  11:53:21  -7.10  -4.50  -229.639113    2      1      
iter:  13  11:58:03  -7.18  -4.60  -229.639076    2      1      
iter:  14  12:02:45  -7.04  -4.66  -229.639155    2      1      
iter:  15  12:07:25  -7.51  -4.73  -229.639150    2      1      

Converged after 15 iterations.

Dipole moment: (-3.558259, -5.126693, -0.204892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.582542
Potential:     +248.140988
External:        +0.000000
XC:            -112.803284
Entropy (-ST):   -2.023521
Local:          -17.382551
--------------------------
Free energy:   -230.650910
Extrapolated:  -229.639150

Fermi level: -5.67634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03165    0.21604
  0   297     -6.01045    0.21463
  0   298     -5.99541    0.21344
  0   299     -5.98567    0.21258

  1   296     -5.72804    0.27842
  1   297     -5.70236    0.25097
  1   298     -5.67991    0.22619
  1   299     -5.62096    0.16221



Forces in eV/Ang:
  0 Pt    0.03211   -0.01442   -0.07617
  1 Pt    0.02095    0.02660   -0.14575
  2 Pt   -0.01576   -0.00908   -0.08311
  3 Pt   -0.00230   -0.01716   -0.09740
  4 Pt    0.00865   -0.02380   -0.07971
  5 Pt    0.02015    0.01091   -0.09247
  6 Pt    0.00941    0.00184   -0.08792
  7 Pt    0.00852    0.00551   -0.07461
  8 Pt   -0.01832   -0.00053   -0.08250
  9 Pt   -0.08446   -0.01051    0.02501
 10 Pt   -0.00438    0.02870    0.10383
 11 Pt    0.01148    0.00576    0.14031
 12 Pt    0.01781    0.07036    0.00637
 13 Pt   -0.01927    0.06092    0.12366
 14 Pt   -0.07791   -0.02484    0.07881
 15 Pt   -0.06044    0.01126    0.00534
 16 Pt   -0.08778    0.02249    0.13039
 17 Pt    0.04219    0.03523   -0.00668
 18 Pt    0.09949   -0.01385   -0.20234
 19 Pt   -0.02086   -0.01234    0.00348
 20 Pt   -0.11104   -0.00400   -0.19087
 21 Pt    0.02034   -0.00084   -0.00205
 22 Pt   -0.00957    0.01052    0.01368
 23 Pt    0.01432   -0.28090    0.31066
 24 Pt   -0.00066   -0.02287   -0.12452
 25 Pt   -0.06071    0.01617    0.06469
 26 Pt    0.15664    0.07227    0.22380
 27 Pt    0.54621   -0.16116   -0.18337
 28 Pt   -0.60847   -0.31071   -0.27867
 29 Pt   -0.32916   -0.26254    0.25514
 30 Pt   -0.05249    0.04681    0.06028
 31 Pt   -0.07656    0.38385   -0.29255
 32 Pt   -0.06004    0.37359   -0.17527
 33 Pt    0.03227   -0.12922   -0.04132
 34 Pt    0.06228   -0.04957    0.11859
 35 Pt   -0.06121   -0.10997    0.04436
 36 N     0.24687    0.19923    0.08951
 37 O     0.24118   -0.13304   -0.00874
 38 C     0.18411    0.21871    0.41443
 39 N    -0.10451   -0.02667    0.04414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.691244    1.260405   18.708836    ( 0.0000,  0.0000,  0.0000)
  37 O      5.164811    1.874711   20.481561    ( 0.0000,  0.0000,  0.0000)
  38 C      5.882647    1.592204   19.590485    ( 0.0000,  0.0000,  0.0000)
  39 N      4.101507    0.835587   17.941710    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:17:39  -3.05   +inf  -229.653226    3      1      
iter:   2  12:22:20  -3.97  -3.10  -229.651423    3      1      
iter:   3  12:27:00  -4.70  -3.12  -229.642922    2      1      
iter:   4  12:31:41  -4.94  -3.70  -229.642552    3      1      
iter:   5  12:36:21  -5.02  -3.87  -229.641782    3      1      
iter:   6  12:41:02  -5.58  -3.90  -229.641444    2      1      
iter:   7  12:45:43  -5.45  -3.96  -229.641509    3      1      
iter:   8  12:50:24  -5.84  -4.08  -229.641542    2      1      
iter:   9  12:55:05  -6.08  -4.09  -229.641530    2      1      
iter:  10  12:59:46  -6.24  -4.16  -229.641474    2      1      
iter:  11  13:04:27  -6.28  -4.31  -229.641382    3      1      
iter:  12  13:09:08  -6.85  -4.46  -229.641347    2      1      
iter:  13  13:13:47  -6.66  -4.51  -229.641296    2      1      
iter:  14  13:18:25  -7.09  -4.61  -229.641326    2      1      
iter:  15  13:22:56  -7.41  -4.62  -229.641340    2      1      

Converged after 15 iterations.

Dipole moment: (-3.563204, -5.129242, -0.199828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.531054
Potential:     +248.094197
External:        +0.000000
XC:            -112.818257
Entropy (-ST):   -2.023656
Local:          -17.374398
--------------------------
Free energy:   -230.653168
Extrapolated:  -229.641340

Fermi level: -5.67155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02680    0.21603
  0   297     -6.00579    0.21463
  0   298     -5.99061    0.21344
  0   299     -5.98058    0.21255

  1   296     -5.72319    0.27835
  1   297     -5.69785    0.25127
  1   298     -5.67517    0.22624
  1   299     -5.61614    0.16218



Forces in eV/Ang:
  0 Pt    0.03142   -0.01452   -0.07712
  1 Pt    0.02032    0.02636   -0.14551
  2 Pt   -0.01432   -0.00946   -0.08346
  3 Pt   -0.00354   -0.01738   -0.09702
  4 Pt    0.00872   -0.02379   -0.07838
  5 Pt    0.02120    0.00996   -0.09312
  6 Pt    0.00939    0.00338   -0.08792
  7 Pt    0.00858    0.00683   -0.07403
  8 Pt   -0.01802   -0.00094   -0.08260
  9 Pt   -0.08465   -0.01088    0.02479
 10 Pt   -0.00420    0.02817    0.10512
 11 Pt    0.01160    0.00567    0.14064
 12 Pt    0.01739    0.07063    0.00714
 13 Pt   -0.01885    0.06055    0.12470
 14 Pt   -0.07802   -0.02488    0.07901
 15 Pt   -0.06046    0.01131    0.00627
 16 Pt   -0.08710    0.02307    0.13014
 17 Pt    0.04225    0.03510   -0.00604
 18 Pt    0.09793   -0.01448   -0.20033
 19 Pt   -0.02186   -0.01136    0.00282
 20 Pt   -0.10863   -0.00390   -0.18953
 21 Pt    0.02062   -0.00013   -0.00122
 22 Pt   -0.01040    0.01129    0.01373
 23 Pt    0.01449   -0.28157    0.31154
 24 Pt    0.00059   -0.02149   -0.12102
 25 Pt   -0.06178    0.01580    0.06326
 26 Pt    0.15443    0.06944    0.21561
 27 Pt    0.53117   -0.16108   -0.17822
 28 Pt   -0.62448   -0.31634   -0.28573
 29 Pt   -0.30250   -0.26198    0.26209
 30 Pt   -0.04778    0.04697    0.05815
 31 Pt   -0.07674    0.36111   -0.28516
 32 Pt   -0.06459    0.35587   -0.17907
 33 Pt    0.03104   -0.12398   -0.03537
 34 Pt    0.05964   -0.04659    0.11348
 35 Pt   -0.05694   -0.10977    0.04319
 36 N     0.16976    0.19980    0.15142
 37 O     0.08967   -0.08509    0.23085
 38 C     0.40727    0.11945    0.09831
 39 N    -0.05854   -0.01780    0.06410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.692162    1.261769   18.710307    ( 0.0000,  0.0000,  0.0000)
  37 O      5.163089    1.876818   20.480669    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883010    1.594626   19.590008    ( 0.0000,  0.0000,  0.0000)
  39 N      4.102419    0.835894   17.942659    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:33:09  -4.33   +inf  -229.642814    3      1      
iter:   2  13:37:51  -5.37  -3.68  -229.642291    2      1      
iter:   3  13:42:32  -5.90  -3.82  -229.642210    2      1      
iter:   4  13:47:14  -5.56  -3.87  -229.641901    2      1      
iter:   5  13:51:56  -6.11  -4.28  -229.641756    3      1      
iter:   6  13:56:37  -6.60  -4.44  -229.641763    2      1      
iter:   7  14:01:13  -6.59  -4.44  -229.641878    2      1      
iter:   8  14:05:49  -6.80  -4.64  -229.641847    2      1      
iter:   9  14:10:22  -7.21  -4.65  -229.641771    2      1      
iter:  10  14:14:55  -7.42  -4.62  -229.641747    2      1      

Converged after 10 iterations.

Dipole moment: (-3.560957, -5.125385, -0.202767) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.600125
Potential:     +248.155504
External:        +0.000000
XC:            -112.797651
Entropy (-ST):   -2.023935
Local:          -17.387508
--------------------------
Free energy:   -230.653715
Extrapolated:  -229.641747

Fermi level: -5.67427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.02930    0.21602
  0   297     -6.00841    0.21463
  0   298     -5.99326    0.21343
  0   299     -5.98317    0.21254

  1   296     -5.72610    0.27856
  1   297     -5.70056    0.25127
  1   298     -5.67787    0.22623
  1   299     -5.61852    0.16183



Forces in eV/Ang:
  0 Pt    0.03351   -0.01490   -0.07455
  1 Pt    0.02211    0.02881   -0.14779
  2 Pt   -0.01822   -0.00739   -0.08298
  3 Pt    0.00101   -0.01749   -0.09806
  4 Pt    0.00719   -0.02442   -0.08160
  5 Pt    0.01844    0.01133   -0.09273
  6 Pt    0.01057   -0.00055   -0.08724
  7 Pt    0.00792    0.00501   -0.07472
  8 Pt   -0.01868   -0.00006   -0.08248
  9 Pt   -0.08365   -0.01059    0.02440
 10 Pt   -0.00416    0.02929    0.10132
 11 Pt    0.01046    0.00512    0.14377
 12 Pt    0.01876    0.07016    0.00353
 13 Pt   -0.02091    0.05974    0.12247
 14 Pt   -0.07735   -0.02505    0.08005
 15 Pt   -0.06088    0.01047    0.00745
 16 Pt   -0.08703    0.02378    0.12947
 17 Pt    0.04289    0.03560   -0.00478
 18 Pt    0.09581   -0.01564   -0.19610
 19 Pt   -0.02250   -0.01142    0.00697
 20 Pt   -0.10572   -0.00486   -0.18671
 21 Pt    0.01954    0.00047    0.00131
 22 Pt   -0.01006    0.01362    0.01531
 23 Pt    0.01500   -0.28215    0.31477
 24 Pt    0.00206   -0.01975   -0.11875
 25 Pt   -0.06370    0.01544    0.06705
 26 Pt    0.15427    0.06841    0.21762
 27 Pt    0.53429   -0.15868   -0.18028
 28 Pt   -0.60399   -0.30952   -0.27464
 29 Pt   -0.31857   -0.26799    0.24382
 30 Pt   -0.04983    0.04447    0.06092
 31 Pt   -0.07601    0.35928   -0.27946
 32 Pt   -0.05837    0.35666   -0.16820
 33 Pt    0.03177   -0.12413   -0.03806
 34 Pt    0.05926   -0.04500    0.11723
 35 Pt   -0.05709   -0.10592    0.04669
 36 N     0.23328    0.26941    0.14294
 37 O     0.12152   -0.05950    0.17981
 38 C     0.36008    0.20051    0.15219
 39 N    -0.05730   -0.03104    0.05771

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.704364    1.280259   18.728711    ( 0.0000,  0.0000,  0.0000)
  37 O      5.140488    1.906926   20.467152    ( 0.0000,  0.0000,  0.0000)
  38 C      5.885933    1.624944   19.586602    ( 0.0000,  0.0000,  0.0000)
  39 N      4.112956    0.835774   17.948760    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:41:44  -2.20   +inf  -229.747557    4      1      
iter:   2  14:46:27  -3.13  -2.68  -229.729695    3      1      
iter:   3  14:51:09  -3.86  -2.69  -229.663382    3      1      
iter:   4  14:55:50  -4.06  -3.24  -229.652237    3      1      
iter:   5  15:00:32  -4.19  -3.31  -229.652886    3      1      
iter:   6  15:05:14  -4.64  -3.34  -229.652042    3      1      
iter:   7  15:09:55  -4.59  -3.35  -229.645471    3      1      
iter:   8  15:14:37  -4.89  -3.63  -229.645348    3      1      
iter:   9  15:19:19  -5.25  -3.70  -229.645829    2      1      
iter:  10  15:24:01  -5.29  -3.60  -229.645601    3      1      
iter:  11  15:28:43  -5.33  -3.73  -229.645249    2      1      
iter:  12  15:33:25  -5.51  -3.87  -229.644543    3      1      
iter:  13  15:38:07  -5.81  -4.01  -229.644520    2      1      
iter:  14  15:42:48  -6.09  -4.06  -229.644751    2      1      
iter:  15  15:47:30  -6.41  -4.20  -229.644640    2      1      
iter:  16  15:52:11  -6.58  -4.32  -229.644607    2      1      
iter:  17  15:56:51  -6.57  -4.33  -229.644616    2      1      
iter:  18  16:01:28  -6.94  -4.35  -229.644688    2      1      
iter:  19  16:06:04  -6.46  -4.36  -229.644831    2      1      
iter:  20  16:10:40  -7.04  -4.61  -229.644769    2      1      
iter:  21  16:15:13  -7.74  -4.64  -229.644722    2      1      

Converged after 21 iterations.

Dipole moment: (-3.538121, -5.080709, -0.238188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.206511
Potential:     +249.518189
External:        +0.000000
XC:            -112.564070
Entropy (-ST):   -2.024632
Local:          -17.380014
--------------------------
Free energy:   -230.657038
Extrapolated:  -229.644722

Fermi level: -5.70673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.06154    0.21601
  0   297     -6.04166    0.21469
  0   298     -6.02566    0.21343
  0   299     -6.01502    0.21248

  1   296     -5.75827    0.27826
  1   297     -5.73346    0.25175
  1   298     -5.71041    0.22631
  1   299     -5.64995    0.16077



Forces in eV/Ang:
  0 Pt    0.03280   -0.01450   -0.07706
  1 Pt    0.02232    0.02844   -0.14970
  2 Pt   -0.01753   -0.00768   -0.08462
  3 Pt   -0.00017   -0.01703   -0.09855
  4 Pt    0.00735   -0.02495   -0.08178
  5 Pt    0.01972    0.01126   -0.09483
  6 Pt    0.01080    0.00121   -0.08809
  7 Pt    0.00909    0.00647   -0.07511
  8 Pt   -0.01870   -0.00088   -0.08392
  9 Pt   -0.08310   -0.01032    0.02527
 10 Pt   -0.00460    0.02933    0.10488
 11 Pt    0.00977    0.00658    0.14499
 12 Pt    0.01795    0.06960    0.00623
 13 Pt   -0.02041    0.05951    0.12612
 14 Pt   -0.07814   -0.02428    0.08208
 15 Pt   -0.05775    0.00942    0.00849
 16 Pt   -0.08554    0.02274    0.12931
 17 Pt    0.04154    0.03408   -0.00376
 18 Pt    0.09870   -0.01562   -0.20036
 19 Pt   -0.02157   -0.01265    0.00351
 20 Pt   -0.10773   -0.00661   -0.18939
 21 Pt    0.01940    0.00144   -0.00147
 22 Pt   -0.01148    0.01091    0.01034
 23 Pt    0.01369   -0.28116    0.31059
 24 Pt   -0.00043   -0.01761   -0.11262
 25 Pt   -0.05920    0.01729    0.06491
 26 Pt    0.14352    0.06610    0.20086
 27 Pt    0.52404   -0.15192   -0.17325
 28 Pt   -0.46572   -0.22971   -0.18771
 29 Pt   -0.31750   -0.27226    0.20440
 30 Pt   -0.05425    0.04350    0.07124
 31 Pt   -0.06416    0.31308   -0.23952
 32 Pt   -0.05327    0.32636   -0.13283
 33 Pt    0.02876   -0.12466   -0.03382
 34 Pt    0.06308   -0.04890    0.13455
 35 Pt   -0.05653   -0.10276    0.05987
 36 N     0.41792    0.22089   -0.16840
 37 O     0.52061   -0.16249   -0.28926
 38 C    -0.30425    0.32920    0.95228
 39 N    -0.22880   -0.02870   -0.12210

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.694544    1.265173   18.713202    ( 0.0000,  0.0000,  0.0000)
  37 O      5.159391    1.881488   20.478519    ( 0.0000,  0.0000,  0.0000)
  38 C      5.882988    1.600715   19.589734    ( 0.0000,  0.0000,  0.0000)
  39 N      4.103609    0.836919   17.945821    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:05  -2.37   +inf  -229.677319    4      1      
iter:   2  16:49:44  -3.37  -2.97  -229.670252    3      1      
iter:   3  16:54:23  -4.05  -2.96  -229.659098    3      1      
iter:   4  16:59:01  -4.24  -3.28  -229.652832    3      1      
iter:   5  17:03:40  -4.21  -3.38  -229.645136    3      1      
iter:   6  17:08:18  -4.88  -3.49  -229.644712    3      1      
iter:   7  17:12:57  -4.80  -3.49  -229.644539    3      1      
iter:   8  17:17:35  -4.95  -3.71  -229.644001    3      1      
iter:   9  17:22:13  -5.09  -3.76  -229.642983    3      1      
iter:  10  17:26:51  -5.26  -3.83  -229.643044    3      1      
iter:  11  17:31:29  -5.45  -3.87  -229.642991    3      1      
iter:  12  17:36:07  -5.84  -3.94  -229.642916    2      1      
iter:  13  17:40:46  -6.05  -4.00  -229.642807    2      1      
iter:  14  17:45:25  -6.26  -4.12  -229.642839    3      1      
iter:  15  17:50:03  -6.58  -4.20  -229.642835    2      1      
iter:  16  17:54:41  -7.00  -4.28  -229.642853    2      1      
iter:  17  17:59:20  -6.80  -4.29  -229.642826    2      1      
iter:  18  18:03:59  -6.82  -4.43  -229.642851    2      1      
iter:  19  18:08:35  -6.69  -4.44  -229.642877    3      1      
iter:  20  18:13:06  -6.82  -4.48  -229.642861    2      1      
iter:  21  18:17:36  -7.13  -4.59  -229.642813    2      1      
iter:  22  18:22:06  -7.18  -4.64  -229.642757    2      1      
iter:  23  18:26:36  -7.76  -4.70  -229.642761    2      1      

Converged after 23 iterations.

Dipole moment: (-3.555136, -5.113096, -0.204874) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -346.927733
Potential:     +248.415677
External:        +0.000000
XC:            -112.740249
Entropy (-ST):   -2.024145
Local:          -17.378384
--------------------------
Free energy:   -230.654834
Extrapolated:  -229.642761

Fermi level: -5.67614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03133    0.21603
  0   297     -6.01048    0.21464
  0   298     -5.99509    0.21343
  0   299     -5.98491    0.21253

  1   296     -5.72786    0.27845
  1   297     -5.70248    0.25133
  1   298     -5.67981    0.22630
  1   299     -5.62017    0.16161



Forces in eV/Ang:
  0 Pt    0.03293   -0.01470   -0.07547
  1 Pt    0.02220    0.02810   -0.14705
  2 Pt   -0.01756   -0.00779   -0.08328
  3 Pt   -0.00009   -0.01760   -0.09690
  4 Pt    0.00775   -0.02487   -0.07986
  5 Pt    0.01894    0.01085   -0.09241
  6 Pt    0.01022    0.00080   -0.08691
  7 Pt    0.00839    0.00584   -0.07363
  8 Pt   -0.01873    0.00016   -0.08203
  9 Pt   -0.08351   -0.01067    0.02332
 10 Pt   -0.00469    0.02919    0.10029
 11 Pt    0.01072    0.00605    0.14135
 12 Pt    0.01840    0.06998    0.00407
 13 Pt   -0.02025    0.06023    0.12270
 14 Pt   -0.07793   -0.02456    0.07989
 15 Pt   -0.05965    0.01022    0.00556
 16 Pt   -0.08683    0.02329    0.12829
 17 Pt    0.04191    0.03479   -0.00665
 18 Pt    0.09619   -0.01358   -0.19608
 19 Pt   -0.02209   -0.00988    0.00853
 20 Pt   -0.10620   -0.00281   -0.18458
 21 Pt    0.01956   -0.00106    0.00130
 22 Pt   -0.00996    0.01176    0.01572
 23 Pt    0.01467   -0.28223    0.31415
 24 Pt    0.00212   -0.02024   -0.11750
 25 Pt   -0.06140    0.01412    0.06524
 26 Pt    0.15083    0.06710    0.21467
 27 Pt    0.52315   -0.15634   -0.17976
 28 Pt   -0.56410   -0.28432   -0.25456
 29 Pt   -0.33035   -0.25670    0.25528
 30 Pt   -0.04576    0.04204    0.05278
 31 Pt   -0.07754    0.33936   -0.27964
 32 Pt   -0.05967    0.34100   -0.17312
 33 Pt    0.02959   -0.11971   -0.04149
 34 Pt    0.05816   -0.04162    0.10344
 35 Pt   -0.05365   -0.10041    0.03824
 36 N     0.21317    0.29982    0.19061
 37 O     0.15682   -0.06603    0.15188
 38 C     0.33478    0.20311    0.17421
 39 N    -0.05307   -0.04946    0.02769

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.694345    1.266235   18.714318    ( 0.0000,  0.0000,  0.0000)
  37 O      5.159013    1.881609   20.478780    ( 0.0000,  0.0000,  0.0000)
  38 C      5.883057    1.601827   19.588783    ( 0.0000,  0.0000,  0.0000)
  39 N      4.103428    0.837591   17.947918    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:36:19  -4.67   +inf  -229.645774    3      1      
iter:   2  18:40:58  -5.34  -3.57  -229.644561    2      1      
iter:   3  18:45:37  -6.12  -3.60  -229.643647    2      1      
iter:   4  18:50:15  -5.68  -4.00  -229.642662    3      1      
iter:   5  18:55:00  -6.04  -4.19  -229.642996    3      1      
iter:   6  18:59:38  -6.71  -4.43  -229.642999    2      1      
iter:   7  19:04:16  -6.71  -4.45  -229.642958    2      1      
iter:   8  19:08:54  -6.80  -4.64  -229.642982    2      1      
iter:   9  19:13:30  -7.04  -4.68  -229.642956    2      1      
iter:  10  19:18:00  -7.89  -4.76  -229.642974    2      1      

Converged after 10 iterations.

Dipole moment: (-3.551183, -5.106972, -0.210922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.041615
Potential:     +248.514305
External:        +0.000000
XC:            -112.722334
Entropy (-ST):   -2.024097
Local:          -17.381283
--------------------------
Free energy:   -230.655023
Extrapolated:  -229.642974

Fermi level: -5.68136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03649    0.21603
  0   297     -6.01587    0.21465
  0   298     -6.00037    0.21344
  0   299     -5.99011    0.21253

  1   296     -5.73294    0.27830
  1   297     -5.70777    0.25141
  1   298     -5.68508    0.22636
  1   299     -5.62515    0.16136



Forces in eV/Ang:
  0 Pt    0.03299   -0.01417   -0.07419
  1 Pt    0.02176    0.02804   -0.14485
  2 Pt   -0.01720   -0.00793   -0.08128
  3 Pt   -0.00082   -0.01695   -0.09562
  4 Pt    0.00787   -0.02413   -0.07820
  5 Pt    0.01965    0.01162   -0.09138
  6 Pt    0.00999    0.00023   -0.08556
  7 Pt    0.00879    0.00522   -0.07250
  8 Pt   -0.01874   -0.00107   -0.08051
  9 Pt   -0.08291   -0.01050    0.02476
 10 Pt   -0.00513    0.02932    0.10319
 11 Pt    0.01047    0.00645    0.14276
 12 Pt    0.01827    0.06972    0.00539
 13 Pt   -0.02029    0.06038    0.12402
 14 Pt   -0.07786   -0.02412    0.08027
 15 Pt   -0.05925    0.00979    0.00672
 16 Pt   -0.08667    0.02317    0.12958
 17 Pt    0.04138    0.03436   -0.00503
 18 Pt    0.09705   -0.01414   -0.19689
 19 Pt   -0.02050   -0.01166    0.00727
 20 Pt   -0.10830   -0.00471   -0.18471
 21 Pt    0.01975   -0.00013    0.00058
 22 Pt   -0.00995    0.01144    0.01400
 23 Pt    0.01437   -0.28209    0.31357
 24 Pt    0.00032   -0.01993   -0.11668
 25 Pt   -0.06071    0.01527    0.06538
 26 Pt    0.15139    0.06923    0.21616
 27 Pt    0.53034   -0.15791   -0.18532
 28 Pt   -0.54525   -0.27510   -0.24591
 29 Pt   -0.34138   -0.25196    0.24945
 30 Pt   -0.04985    0.04403    0.05674
 31 Pt   -0.07553    0.33618   -0.27332
 32 Pt   -0.06042    0.34599   -0.16522
 33 Pt    0.03048   -0.12291   -0.04224
 34 Pt    0.05972   -0.04566    0.11283
 35 Pt   -0.05594   -0.10255    0.04380
 36 N     0.26150    0.27649    0.08352
 37 O     0.21068   -0.11312    0.12250
 38 C     0.21561    0.19941    0.32612
 39 N    -0.10713   -0.02918    0.00709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.694249    1.269527   18.715526    ( 0.0000,  0.0000,  0.0000)
  37 O      5.159332    1.880316   20.479940    ( 0.0000,  0.0000,  0.0000)
  38 C      5.881087    1.604857   19.587838    ( 0.0000,  0.0000,  0.0000)
  39 N      4.101346    0.840254   17.954992    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:36:08  -3.82   +inf  -229.652797    3      1      
iter:   2  19:40:46  -4.47  -3.16  -229.653188    3      1      
iter:   3  19:45:24  -5.22  -3.16  -229.644696    3      1      
iter:   4  19:50:03  -4.92  -3.77  -229.644033    3      1      
iter:   5  19:54:41  -5.83  -3.99  -229.643766    2      1      
iter:   6  19:59:18  -5.91  -4.15  -229.643529    3      1      
iter:   7  20:03:56  -5.93  -4.24  -229.643518    3      1      
iter:   8  20:08:33  -6.51  -4.39  -229.643510    2      1      
iter:   9  20:13:10  -6.93  -4.40  -229.643514    2      1      
iter:  10  20:17:47  -6.60  -4.43  -229.643507    2      1      
iter:  11  20:22:20  -6.90  -4.43  -229.643532    2      1      
iter:  12  20:26:53  -6.91  -4.60  -229.643518    2      1      
iter:  13  20:31:23  -7.50  -4.86  -229.643504    2      1      

Converged after 13 iterations.

Dipole moment: (-3.543128, -5.091016, -0.213711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.602107
Potential:     +248.998509
External:        +0.000000
XC:            -112.654108
Entropy (-ST):   -2.024417
Local:          -17.373590
--------------------------
Free energy:   -230.655712
Extrapolated:  -229.643504

Fermi level: -5.68423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03961    0.21604
  0   297     -6.01896    0.21467
  0   298     -6.00318    0.21343
  0   299     -5.99286    0.21252

  1   296     -5.73581    0.27829
  1   297     -5.71067    0.25142
  1   298     -5.68807    0.22649
  1   299     -5.62754    0.16087



Forces in eV/Ang:
  0 Pt    0.03284   -0.01372   -0.07586
  1 Pt    0.02236    0.02835   -0.14794
  2 Pt   -0.01757   -0.00772   -0.08388
  3 Pt   -0.00053   -0.01733   -0.09725
  4 Pt    0.00781   -0.02495   -0.08076
  5 Pt    0.01932    0.01103   -0.09261
  6 Pt    0.00964    0.00018   -0.08737
  7 Pt    0.00872    0.00546   -0.07374
  8 Pt   -0.01864   -0.00040   -0.08229
  9 Pt   -0.08411   -0.01045    0.02566
 10 Pt   -0.00461    0.02973    0.10258
 11 Pt    0.01110    0.00662    0.14364
 12 Pt    0.01816    0.07010    0.00605
 13 Pt   -0.01988    0.06010    0.12501
 14 Pt   -0.07822   -0.02457    0.08171
 15 Pt   -0.05988    0.01057    0.00562
 16 Pt   -0.08676    0.02271    0.12918
 17 Pt    0.04194    0.03437   -0.00453
 18 Pt    0.09765   -0.01402   -0.20021
 19 Pt   -0.02020   -0.01195    0.00879
 20 Pt   -0.10880   -0.00454   -0.18372
 21 Pt    0.01963   -0.00120   -0.00182
 22 Pt   -0.00983    0.01001    0.01268
 23 Pt    0.01480   -0.28225    0.31053
 24 Pt    0.00016   -0.01937   -0.12032
 25 Pt   -0.05882    0.01617    0.06381
 26 Pt    0.14987    0.06983    0.21620
 27 Pt    0.52609   -0.15775   -0.17687
 28 Pt   -0.48875   -0.24512   -0.21451
 29 Pt   -0.39475   -0.21696    0.28876
 30 Pt   -0.04823    0.04334    0.05888
 31 Pt   -0.07661    0.30437   -0.26558
 32 Pt   -0.06268    0.33790   -0.16434
 33 Pt    0.03044   -0.12146   -0.03550
 34 Pt    0.05935   -0.04394    0.11461
 35 Pt   -0.05514   -0.09648    0.05048
 36 N     0.29114    0.27326    0.01180
 37 O     0.17678   -0.09420    0.15067
 38 C     0.22748    0.17319    0.35005
 39 N    -0.10886   -0.05073   -0.10708

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.695913    1.274388   18.716639    ( 0.0000,  0.0000,  0.0000)
  37 O      5.157177    1.883202   20.479139    ( 0.0000,  0.0000,  0.0000)
  38 C      5.878937    1.609685   19.587968    ( 0.0000,  0.0000,  0.0000)
  39 N      4.100091    0.840870   17.958341    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:26  -3.85   +inf  -229.651174    3      1      
iter:   2  20:50:04  -4.60  -3.25  -229.651147    3      1      
iter:   3  20:54:43  -5.36  -3.26  -229.645337    2      1      
iter:   4  20:59:22  -5.20  -3.81  -229.644428    3      1      
iter:   5  21:04:01  -5.82  -4.07  -229.644876    3      1      
iter:   6  21:08:40  -6.40  -4.15  -229.644888    2      1      
iter:   7  21:13:19  -6.09  -4.15  -229.644358    2      1      
iter:   8  21:17:57  -6.40  -4.36  -229.644350    2      1      
iter:   9  21:22:36  -6.50  -4.40  -229.644546    2      1      
iter:  10  21:27:14  -6.96  -4.50  -229.644528    2      1      
iter:  11  21:31:44  -7.27  -4.61  -229.644513    2      1      
iter:  12  21:36:14  -7.27  -4.62  -229.644437    2      1      
iter:  13  21:40:44  -7.12  -4.72  -229.644447    2      1      
iter:  14  21:45:14  -7.71  -4.85  -229.644448    2      1      

Converged after 14 iterations.

Dipole moment: (-3.540458, -5.084246, -0.210321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.898392
Potential:     +249.239516
External:        +0.000000
XC:            -112.598880
Entropy (-ST):   -2.024585
Local:          -17.374399
--------------------------
Free energy:   -230.656740
Extrapolated:  -229.644448

Fermi level: -5.68130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03666    0.21604
  0   297     -6.01610    0.21467
  0   298     -6.00014    0.21342
  0   299     -5.98970    0.21249

  1   296     -5.73290    0.27831
  1   297     -5.70779    0.25148
  1   298     -5.68519    0.22654
  1   299     -5.62435    0.16060



Forces in eV/Ang:
  0 Pt    0.03317   -0.01351   -0.07642
  1 Pt    0.02217    0.02864   -0.14818
  2 Pt   -0.01761   -0.00805   -0.08393
  3 Pt   -0.00054   -0.01723   -0.09770
  4 Pt    0.00734   -0.02474   -0.08096
  5 Pt    0.01981    0.01138   -0.09320
  6 Pt    0.00935   -0.00021   -0.08796
  7 Pt    0.00869    0.00566   -0.07393
  8 Pt   -0.01843   -0.00087   -0.08255
  9 Pt   -0.08347   -0.01077    0.02440
 10 Pt   -0.00533    0.02939    0.10136
 11 Pt    0.01119    0.00629    0.14243
 12 Pt    0.01780    0.07010    0.00504
 13 Pt   -0.02003    0.06043    0.12424
 14 Pt   -0.07780   -0.02398    0.08058
 15 Pt   -0.05989    0.01061    0.00386
 16 Pt   -0.08638    0.02350    0.12712
 17 Pt    0.04165    0.03396   -0.00572
 18 Pt    0.09799   -0.01339   -0.19826
 19 Pt   -0.02049   -0.01169    0.00863
 20 Pt   -0.10846   -0.00345   -0.18249
 21 Pt    0.01957   -0.00143   -0.00101
 22 Pt   -0.00937    0.00944    0.01442
 23 Pt    0.01491   -0.28189    0.31242
 24 Pt    0.00105   -0.01991   -0.12081
 25 Pt   -0.05738    0.01554    0.06440
 26 Pt    0.14798    0.06839    0.21326
 27 Pt    0.52132   -0.15829   -0.17628
 28 Pt   -0.47666   -0.23515   -0.20594
 29 Pt   -0.40712   -0.20135    0.30914
 30 Pt   -0.04841    0.04457    0.05512
 31 Pt   -0.07783    0.28720   -0.25850
 32 Pt   -0.06464    0.33918   -0.17438
 33 Pt    0.02929   -0.11976   -0.03515
 34 Pt    0.06061   -0.04338    0.11007
 35 Pt   -0.05469   -0.09805    0.04798
 36 N     0.19571    0.28868    0.12272
 37 O     0.11497   -0.06952    0.22009
 38 C     0.35958    0.09818    0.21605
 39 N    -0.07986   -0.06440   -0.15215

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.698633    1.288322   18.720138    ( 0.0000,  0.0000,  0.0000)
  37 O      5.150168    1.891773   20.478226    ( 0.0000,  0.0000,  0.0000)
  38 C      5.874186    1.620316   19.587346    ( 0.0000,  0.0000,  0.0000)
  39 N      4.095944    0.841299   17.964328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:56  -3.09   +inf  -229.659141    3      1      
iter:   2  21:59:35  -4.09  -3.19  -229.656371    3      1      
iter:   3  22:04:14  -4.81  -3.17  -229.649997    2      1      
iter:   4  22:08:53  -4.84  -3.52  -229.646962    3      1      
iter:   5  22:13:32  -5.03  -3.69  -229.647671    3      1      
iter:   6  22:18:11  -6.04  -3.81  -229.647701    2      1      
iter:   7  22:22:49  -4.95  -3.80  -229.646935    3      1      
iter:   8  22:27:28  -5.65  -3.98  -229.646331    2      1      
iter:   9  22:32:06  -6.00  -4.03  -229.646330    2      1      
iter:  10  22:36:44  -6.33  -4.05  -229.646403    2      1      
iter:  11  22:41:24  -6.10  -4.16  -229.646559    2      1      
iter:  12  22:46:02  -6.49  -4.33  -229.646527    2      1      
iter:  13  22:50:36  -6.59  -4.35  -229.646301    2      1      
iter:  14  22:55:11  -6.78  -4.49  -229.646308    2      1      
iter:  15  22:59:46  -7.27  -4.56  -229.646329    2      1      
iter:  16  23:04:17  -7.74  -4.57  -229.646333    2      1      

Converged after 16 iterations.

Dipole moment: (-3.533368, -5.067537, -0.214452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.510539
Potential:     +249.736689
External:        +0.000000
XC:            -112.480161
Entropy (-ST):   -2.024892
Local:          -17.379876
--------------------------
Free energy:   -230.658779
Extrapolated:  -229.646333

Fermi level: -5.68481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.04029    0.21605
  0   297     -6.01984    0.21469
  0   298     -6.00354    0.21341
  0   299     -5.99272    0.21245

  1   296     -5.73636    0.27826
  1   297     -5.71147    0.25166
  1   298     -5.68884    0.22669
  1   299     -5.62736    0.16008



Forces in eV/Ang:
  0 Pt    0.03290   -0.01295   -0.07425
  1 Pt    0.02258    0.02941   -0.14710
  2 Pt   -0.01750   -0.00747   -0.08229
  3 Pt   -0.00066   -0.01754   -0.09528
  4 Pt    0.00745   -0.02526   -0.07933
  5 Pt    0.01967    0.01089   -0.09089
  6 Pt    0.00919   -0.00029   -0.08602
  7 Pt    0.00873    0.00593   -0.07068
  8 Pt   -0.01842   -0.00110   -0.08041
  9 Pt   -0.08408   -0.01089    0.02650
 10 Pt   -0.00492    0.02995    0.10225
 11 Pt    0.01146    0.00701    0.14401
 12 Pt    0.01780    0.07027    0.00736
 13 Pt   -0.01933    0.05989    0.12671
 14 Pt   -0.07862   -0.02428    0.08370
 15 Pt   -0.06039    0.01070    0.00426
 16 Pt   -0.08609    0.02366    0.12646
 17 Pt    0.04193    0.03380   -0.00420
 18 Pt    0.09863   -0.01313   -0.19742
 19 Pt   -0.02008   -0.01218    0.01155
 20 Pt   -0.10954   -0.00450   -0.17698
 21 Pt    0.01965   -0.00194   -0.00018
 22 Pt   -0.00871    0.00758    0.01568
 23 Pt    0.01518   -0.28108    0.31191
 24 Pt    0.00057   -0.01830   -0.11847
 25 Pt   -0.05383    0.01572    0.06477
 26 Pt    0.14423    0.06781    0.21138
 27 Pt    0.50496   -0.15666   -0.17069
 28 Pt   -0.46008   -0.22686   -0.20238
 29 Pt   -0.44790   -0.16669    0.34440
 30 Pt   -0.04457    0.04358    0.05053
 31 Pt   -0.08063    0.24339   -0.24475
 32 Pt   -0.06759    0.33292   -0.20356
 33 Pt    0.02749   -0.11390   -0.03190
 34 Pt    0.06017   -0.04020    0.10357
 35 Pt   -0.05114   -0.09081    0.04719
 36 N     0.11005    0.23167    0.14945
 37 O     0.11192   -0.05549    0.16157
 38 C     0.41015    0.08276    0.21126
 39 N     0.01529   -0.06993   -0.25466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.697721    1.285570   18.719235    ( 0.0000,  0.0000,  0.0000)
  37 O      5.150869    1.890754   20.478180    ( 0.0000,  0.0000,  0.0000)
  38 C      5.875363    1.617741   19.588027    ( 0.0000,  0.0000,  0.0000)
  39 N      4.097716    0.841012   17.960064    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:13:59  -4.18   +inf  -229.654915    2      1      
iter:   2  23:18:38  -4.63  -3.17  -229.655355    2      1      
iter:   3  23:23:16  -5.53  -3.20  -229.647418    3      1      
iter:   4  23:27:54  -5.43  -3.95  -229.646923    3      1      
iter:   5  23:32:33  -6.02  -4.20  -229.646667    2      1      
iter:   6  23:37:12  -6.37  -4.28  -229.646523    2      1      
iter:   7  23:41:51  -6.67  -4.39  -229.646719    2      1      
iter:   8  23:46:29  -7.08  -4.53  -229.646735    2      1      
iter:   9  23:50:58  -6.77  -4.55  -229.646643    2      1      
iter:  10  23:55:28  -7.20  -4.65  -229.646616    2      1      
iter:  11  23:59:58  -7.25  -4.69  -229.646587    2      1      
iter:  12  00:04:28  -7.80  -4.86  -229.646595    2      1      

Converged after 12 iterations.

Dipole moment: (-3.534479, -5.072231, -0.213283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.308293
Potential:     +249.572034
External:        +0.000000
XC:            -112.528574
Entropy (-ST):   -2.024714
Local:          -17.369405
--------------------------
Free energy:   -230.658953
Extrapolated:  -229.646595

Fermi level: -5.68410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.03960    0.21605
  0   297     -6.01901    0.21468
  0   298     -6.00283    0.21341
  0   299     -5.99215    0.21246

  1   296     -5.73566    0.27827
  1   297     -5.71072    0.25163
  1   298     -5.68806    0.22662
  1   299     -5.62704    0.16049



Forces in eV/Ang:
  0 Pt    0.03309   -0.01325   -0.07557
  1 Pt    0.02240    0.02922   -0.14788
  2 Pt   -0.01761   -0.00755   -0.08264
  3 Pt   -0.00049   -0.01751   -0.09737
  4 Pt    0.00742   -0.02503   -0.08013
  5 Pt    0.01953    0.01110   -0.09297
  6 Pt    0.00954   -0.00022   -0.08700
  7 Pt    0.00873    0.00591   -0.07252
  8 Pt   -0.01856   -0.00102   -0.08194
  9 Pt   -0.08366   -0.01133    0.02433
 10 Pt   -0.00489    0.02945    0.10076
 11 Pt    0.01090    0.00617    0.14231
 12 Pt    0.01823    0.07024    0.00513
 13 Pt   -0.01994    0.06001    0.12474
 14 Pt   -0.07842   -0.02408    0.08147
 15 Pt   -0.06015    0.01082    0.00315
 16 Pt   -0.08622    0.02399    0.12515
 17 Pt    0.04185    0.03440   -0.00595
 18 Pt    0.09723   -0.01377   -0.19777
 19 Pt   -0.02190   -0.01025    0.00560
 20 Pt   -0.10673   -0.00365   -0.18445
 21 Pt    0.02027   -0.00057   -0.00141
 22 Pt   -0.00840    0.00777    0.01531
 23 Pt    0.01432   -0.28165    0.31176
 24 Pt   -0.00011   -0.01826   -0.11805
 25 Pt   -0.05419    0.01496    0.06529
 26 Pt    0.14556    0.06479    0.20623
 27 Pt    0.51517   -0.15369   -0.17452
 28 Pt   -0.49892   -0.24238   -0.20062
 29 Pt   -0.40756   -0.20194    0.29466
 30 Pt   -0.04718    0.04259    0.06131
 31 Pt   -0.08233    0.29374   -0.23879
 32 Pt   -0.06590    0.34131   -0.16154
 33 Pt    0.02674   -0.11813   -0.03528
 34 Pt    0.06092   -0.04330    0.11497
 35 Pt   -0.05161   -0.09645    0.04919
 36 N     0.14565    0.28568    0.16942
 37 O     0.13691   -0.05917    0.15254
 38 C     0.38434    0.13429    0.22324
 39 N    -0.03944   -0.06057   -0.16878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.697179    1.289707   18.720701    ( 0.0000,  0.0000,  0.0000)
  37 O      5.147712    1.893959   20.477183    ( 0.0000,  0.0000,  0.0000)
  38 C      5.874525    1.620680   19.588913    ( 0.0000,  0.0000,  0.0000)
  39 N      4.098965    0.842216   17.956402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:10  -3.96   +inf  -229.654753    2      1      
iter:   2  00:18:48  -4.67  -3.26  -229.653198    3      1      
iter:   3  00:23:27  -5.44  -3.26  -229.648911    2      1      
iter:   4  00:28:06  -5.39  -3.87  -229.648524    3      1      
iter:   5  00:32:44  -5.82  -4.05  -229.647942    3      1      
iter:   6  00:37:22  -6.25  -4.20  -229.647816    2      1      
iter:   7  00:42:00  -6.26  -4.25  -229.648066    2      1      
iter:   8  00:46:38  -6.75  -4.42  -229.648076    2      1      
iter:   9  00:51:17  -6.58  -4.45  -229.647958    2      1      
iter:  10  00:55:50  -6.94  -4.59  -229.647967    2      1      
iter:  11  01:00:25  -6.87  -4.63  -229.647980    2      1      
iter:  12  01:04:59  -7.40  -4.79  -229.647966    2      1      
iter:  13  01:09:29  -7.59  -4.81  -229.647933    2      1      

Converged after 13 iterations.

Dipole moment: (-3.529555, -5.062199, -0.214117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.977721
Potential:     +249.293873
External:        +0.000000
XC:            -112.581099
Entropy (-ST):   -2.024586
Local:          -17.370693
--------------------------
Free energy:   -230.660226
Extrapolated:  -229.647933

Fermi level: -5.68475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.04004    0.21603
  0   297     -6.01969    0.21469
  0   298     -6.00350    0.21341
  0   299     -5.99267    0.21245

  1   296     -5.73633    0.27829
  1   297     -5.71146    0.25172
  1   298     -5.68872    0.22662
  1   299     -5.62788    0.16067



Forces in eV/Ang:
  0 Pt    0.03310   -0.01363   -0.07523
  1 Pt    0.02236    0.02943   -0.14746
  2 Pt   -0.01752   -0.00771   -0.08195
  3 Pt   -0.00019   -0.01747   -0.09686
  4 Pt    0.00703   -0.02506   -0.07931
  5 Pt    0.01966    0.01094   -0.09228
  6 Pt    0.00990   -0.00003   -0.08651
  7 Pt    0.00838    0.00625   -0.07192
  8 Pt   -0.01830   -0.00086   -0.08150
  9 Pt   -0.08284   -0.01136    0.02394
 10 Pt   -0.00483    0.02970    0.10166
 11 Pt    0.01008    0.00600    0.14230
 12 Pt    0.01871    0.06965    0.00476
 13 Pt   -0.02058    0.05915    0.12453
 14 Pt   -0.07839   -0.02412    0.08082
 15 Pt   -0.06019    0.01103    0.00404
 16 Pt   -0.08549    0.02503    0.12467
 17 Pt    0.04165    0.03504   -0.00592
 18 Pt    0.09718   -0.01445   -0.19613
 19 Pt   -0.02126   -0.01062    0.00415
 20 Pt   -0.10724   -0.00461   -0.18537
 21 Pt    0.02052   -0.00003    0.00015
 22 Pt   -0.00889    0.00896    0.01556
 23 Pt    0.01429   -0.28093    0.31300
 24 Pt    0.00030   -0.01830   -0.11643
 25 Pt   -0.05508    0.01424    0.06406
 26 Pt    0.14562    0.06536    0.20514
 27 Pt    0.50791   -0.15377   -0.17121
 28 Pt   -0.50096   -0.24853   -0.20480
 29 Pt   -0.39385   -0.20863    0.29485
 30 Pt   -0.04863    0.04377    0.05825
 31 Pt   -0.08239    0.32091   -0.26455
 32 Pt   -0.06190    0.33860   -0.17924
 33 Pt    0.02686   -0.11518   -0.03359
 34 Pt    0.06043   -0.04216    0.11103
 35 Pt   -0.05126   -0.09544    0.04978
 36 N     0.17181    0.27310    0.15555
 37 O     0.10068   -0.03824    0.14931
 38 C     0.37481    0.14490    0.21375
 39 N    -0.06104   -0.08067   -0.10863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.697488    1.301949   18.724727    ( 0.0000,  0.0000,  0.0000)
  37 O      5.138485    1.904027   20.474555    ( 0.0000,  0.0000,  0.0000)
  38 C      5.871914    1.630196   19.590359    ( 0.0000,  0.0000,  0.0000)
  39 N      4.099677    0.843256   17.952207    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:14  -3.11   +inf  -229.656507    3      1      
iter:   2  01:23:51  -4.17  -3.40  -229.655312    2      1      
iter:   3  01:28:29  -4.92  -3.39  -229.653991    3      1      
iter:   4  01:33:14  -4.73  -3.66  -229.652059    3      1      
iter:   5  01:37:52  -5.35  -3.82  -229.651866    3      1      
iter:   6  01:42:29  -5.45  -3.96  -229.651733    3      1      
iter:   7  01:47:06  -5.41  -4.03  -229.651339    3      1      
iter:   8  01:51:44  -5.87  -4.17  -229.651409    2      1      
iter:   9  01:56:21  -6.11  -4.18  -229.651488    2      1      
iter:  10  02:00:59  -6.34  -4.20  -229.651522    2      1      
iter:  11  02:05:36  -6.32  -4.21  -229.651425    2      1      
iter:  12  02:10:09  -6.80  -4.48  -229.651385    2      1      
iter:  13  02:14:42  -7.08  -4.55  -229.651342    2      1      
iter:  14  02:19:11  -7.02  -4.63  -229.651361    2      1      
iter:  15  02:23:40  -7.32  -4.68  -229.651366    2      1      
iter:  16  02:28:10  -7.28  -4.70  -229.651370    2      1      
iter:  17  02:32:39  -7.30  -4.61  -229.651349    2      1      
iter:  18  02:37:08  -7.84  -4.90  -229.651359    2      1      

Converged after 18 iterations.

Dipole moment: (-3.519323, -5.042233, -0.219267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.736996
Potential:     +249.081940
External:        +0.000000
XC:            -112.608639
Entropy (-ST):   -2.024506
Local:          -17.375411
--------------------------
Free energy:   -230.663613
Extrapolated:  -229.651359

Fermi level: -5.68956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.04469    0.21603
  0   297     -6.02466    0.21470
  0   298     -6.00827    0.21341
  0   299     -5.99709    0.21241

  1   296     -5.74107    0.27823
  1   297     -5.71646    0.25193
  1   298     -5.69355    0.22666
  1   299     -5.63290    0.16090



Forces in eV/Ang:
  0 Pt    0.03348   -0.01332   -0.07680
  1 Pt    0.02262    0.03007   -0.15025
  2 Pt   -0.01789   -0.00710   -0.08343
  3 Pt   -0.00007   -0.01760   -0.09847
  4 Pt    0.00694   -0.02535   -0.08192
  5 Pt    0.01961    0.01113   -0.09437
  6 Pt    0.01047   -0.00021   -0.08753
  7 Pt    0.00881    0.00635   -0.07313
  8 Pt   -0.01863   -0.00135   -0.08273
  9 Pt   -0.08322   -0.01113    0.02474
 10 Pt   -0.00481    0.02986    0.10295
 11 Pt    0.01024    0.00634    0.14347
 12 Pt    0.01824    0.06969    0.00572
 13 Pt   -0.02019    0.05921    0.12600
 14 Pt   -0.07854   -0.02416    0.08231
 15 Pt   -0.05961    0.01096    0.00675
 16 Pt   -0.08530    0.02477    0.12329
 17 Pt    0.04146    0.03442   -0.00527
 18 Pt    0.09894   -0.01427   -0.19759
 19 Pt   -0.02048   -0.01252    0.00389
 20 Pt   -0.11035   -0.00834   -0.18530
 21 Pt    0.02006    0.00000   -0.00060
 22 Pt   -0.00897    0.01053    0.01291
 23 Pt    0.01502   -0.27972    0.31012
 24 Pt    0.00033   -0.01794   -0.11459
 25 Pt   -0.05523    0.01317    0.06126
 26 Pt    0.14260    0.06637    0.20201
 27 Pt    0.50267   -0.15126   -0.17373
 28 Pt   -0.51589   -0.25815   -0.22501
 29 Pt   -0.38628   -0.20740    0.26857
 30 Pt   -0.04849    0.04339    0.06131
 31 Pt   -0.07521    0.34893   -0.27766
 32 Pt   -0.06710    0.34253   -0.17408
 33 Pt    0.02646   -0.11562   -0.03811
 34 Pt    0.06148   -0.04410    0.11743
 35 Pt   -0.05131   -0.09499    0.05114
 36 N     0.16545    0.18954    0.16092
 37 O     0.16104   -0.07944    0.09058
 38 C     0.29411    0.18138    0.28872
 39 N    -0.06428   -0.08624   -0.07732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                                            
                      C                     
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.696826    1.316430   18.730763    ( 0.0000,  0.0000,  0.0000)
  37 O      5.127650    1.916065   20.471015    ( 0.0000,  0.0000,  0.0000)
  38 C      5.868375    1.642642   19.592441    ( 0.0000,  0.0000,  0.0000)
  39 N      4.099888    0.843636   17.947888    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:46:51  -2.94   +inf  -229.662459    3      1      
iter:   2  02:51:31  -3.99  -3.24  -229.661008    3      1      
iter:   3  02:56:10  -4.74  -3.22  -229.657587    2      1      
iter:   4  03:00:50  -4.78  -3.57  -229.656187    3      1      
iter:   5  03:05:29  -4.99  -3.75  -229.654636    3      1      
iter:   6  03:10:08  -5.42  -3.83  -229.654340    3      1      
iter:   7  03:14:46  -5.27  -3.83  -229.654629    3      1      
iter:   8  03:19:25  -5.67  -4.03  -229.654601    2      1      
iter:   9  03:24:04  -5.56  -4.06  -229.654200    3      1      
iter:  10  03:28:43  -6.10  -4.23  -229.654336    2      1      
iter:  11  03:33:22  -6.42  -4.25  -229.654381    2      1      
iter:  12  03:38:01  -6.51  -4.31  -229.654294    2      1      
iter:  13  03:42:39  -6.69  -4.41  -229.654211    2      1      
iter:  14  03:47:16  -7.03  -4.54  -229.654238    2      1      
iter:  15  03:51:52  -7.25  -4.57  -229.654246    2      1      
iter:  16  03:56:23  -7.11  -4.69  -229.654250    2      1      
iter:  17  04:00:53  -7.51  -4.76  -229.654239    2      1      

Converged after 17 iterations.

Dipole moment: (-3.511486, -5.023417, -0.224216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.366199
Potential:     +248.765691
External:        +0.000000
XC:            -112.668294
Entropy (-ST):   -2.024496
Local:          -17.373190
--------------------------
Free energy:   -230.666487
Extrapolated:  -229.654239

Fermi level: -5.69354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.04850    0.21601
  0   297     -6.02888    0.21471
  0   298     -6.01226    0.21341
  0   299     -6.00059    0.21237

  1   296     -5.74501    0.27818
  1   297     -5.72075    0.25227
  1   298     -5.69761    0.22674
  1   299     -5.63698    0.16100



Forces in eV/Ang:
  0 Pt    0.03341   -0.01372   -0.07379
  1 Pt    0.02294    0.03027   -0.14797
  2 Pt   -0.01776   -0.00708   -0.08072
  3 Pt    0.00010   -0.01752   -0.09547
  4 Pt    0.00653   -0.02555   -0.07897
  5 Pt    0.01977    0.01089   -0.09151
  6 Pt    0.01105    0.00013   -0.08461
  7 Pt    0.00869    0.00705   -0.06961
  8 Pt   -0.01854   -0.00140   -0.08001
  9 Pt   -0.08313   -0.01171    0.02401
 10 Pt   -0.00501    0.02966    0.10268
 11 Pt    0.01032    0.00620    0.14298
 12 Pt    0.01809    0.07014    0.00515
 13 Pt   -0.02007    0.05885    0.12545
 14 Pt   -0.07883   -0.02402    0.08218
 15 Pt   -0.05982    0.01132    0.00804
 16 Pt   -0.08437    0.02565    0.12096
 17 Pt    0.04155    0.03407   -0.00514
 18 Pt    0.09824   -0.01386   -0.19398
 19 Pt   -0.02117   -0.01209    0.00326
 20 Pt   -0.10936   -0.00739   -0.18463
 21 Pt    0.02040    0.00040    0.00048
 22 Pt   -0.00936    0.01089    0.01486
 23 Pt    0.01554   -0.27876    0.31170
 24 Pt    0.00207   -0.01798   -0.11267
 25 Pt   -0.05342    0.01172    0.05955
 26 Pt    0.13777    0.06322    0.19475
 27 Pt    0.48311   -0.14582   -0.16710
 28 Pt   -0.54122   -0.27530   -0.23917
 29 Pt   -0.36314   -0.21087    0.26577
 30 Pt   -0.04817    0.04282    0.05494
 31 Pt   -0.07740    0.37652   -0.30181
 32 Pt   -0.06600    0.32773   -0.19154
 33 Pt    0.02590   -0.11077   -0.03638
 34 Pt    0.06149   -0.04268    0.10810
 35 Pt   -0.05001   -0.09271    0.04839
 36 N     0.28724    0.21529    0.09658
 37 O     0.18917   -0.14209    0.11404
 38 C     0.25705    0.17151    0.30458
 39 N    -0.04721   -0.07629   -0.00840

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.698023    1.337053   18.737685    ( 0.0000,  0.0000,  0.0000)
  37 O      5.114418    1.929393   20.467738    ( 0.0000,  0.0000,  0.0000)
  38 C      5.861724    1.659545   19.594138    ( 0.0000,  0.0000,  0.0000)
  39 N      4.098718    0.844438   17.948271    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:10:40  -2.74   +inf  -229.663854    3      1      
iter:   2  04:15:19  -3.83  -3.33  -229.663626    3      1      
iter:   3  04:19:59  -4.60  -3.36  -229.661615    2      1      
iter:   4  04:24:38  -4.67  -3.58  -229.659567    3      1      
iter:   5  04:29:17  -4.98  -3.72  -229.658909    3      1      
iter:   6  04:33:56  -4.90  -3.81  -229.658213    3      1      
iter:   7  04:38:34  -4.90  -3.88  -229.657496    3      1      
iter:   8  04:43:13  -5.78  -4.06  -229.657630    3      1      
iter:   9  04:47:52  -5.94  -4.13  -229.657901    3      1      
iter:  10  04:52:30  -6.19  -4.23  -229.657907    2      1      
iter:  11  04:57:08  -6.41  -4.17  -229.657845    2      1      
iter:  12  05:01:46  -6.68  -4.28  -229.657694    2      1      
iter:  13  05:06:24  -6.80  -4.40  -229.657608    2      1      
iter:  14  05:10:57  -6.63  -4.50  -229.657637    2      1      
iter:  15  05:15:27  -7.14  -4.53  -229.657646    2      1      
iter:  16  05:19:57  -7.20  -4.58  -229.657658    2      1      
iter:  17  05:24:27  -7.73  -4.70  -229.657655    2      1      

Converged after 17 iterations.

Dipole moment: (-3.500531, -4.998534, -0.228620) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.558742
Potential:     +248.920482
External:        +0.000000
XC:            -112.634875
Entropy (-ST):   -2.024704
Local:          -17.372168
--------------------------
Free energy:   -230.670007
Extrapolated:  -229.657655

Fermi level: -5.69803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.05302    0.21602
  0   297     -6.03375    0.21474
  0   298     -6.01656    0.21339
  0   299     -6.00440    0.21231

  1   296     -5.74945    0.27813
  1   297     -5.72555    0.25261
  1   298     -5.70223    0.22689
  1   299     -5.64138    0.16092



Forces in eV/Ang:
  0 Pt    0.03372   -0.01347   -0.07536
  1 Pt    0.02313    0.03110   -0.15079
  2 Pt   -0.01782   -0.00694   -0.08175
  3 Pt    0.00017   -0.01759   -0.09721
  4 Pt    0.00592   -0.02575   -0.08055
  5 Pt    0.02021    0.01086   -0.09342
  6 Pt    0.01123   -0.00003   -0.08589
  7 Pt    0.00883    0.00781   -0.07014
  8 Pt   -0.01837   -0.00195   -0.08175
  9 Pt   -0.08310   -0.01153    0.02314
 10 Pt   -0.00498    0.03029    0.10178
 11 Pt    0.01020    0.00683    0.14241
 12 Pt    0.01782    0.06975    0.00446
 13 Pt   -0.01994    0.05825    0.12611
 14 Pt   -0.07916   -0.02425    0.08272
 15 Pt   -0.05946    0.01117    0.00707
 16 Pt   -0.08398    0.02608    0.11618
 17 Pt    0.04140    0.03363   -0.00680
 18 Pt    0.09918   -0.01276   -0.19460
 19 Pt   -0.02209   -0.01158    0.00019
 20 Pt   -0.10980   -0.00894   -0.18626
 21 Pt    0.01995   -0.00051   -0.00076
 22 Pt   -0.00835    0.01026    0.01268
 23 Pt    0.01606   -0.27744    0.30801
 24 Pt    0.00186   -0.01583   -0.10961
 25 Pt   -0.05103    0.01048    0.05605
 26 Pt    0.13275    0.06070    0.18560
 27 Pt    0.46631   -0.14346   -0.16313
 28 Pt   -0.53909   -0.27617   -0.23984
 29 Pt   -0.37531   -0.19620    0.26874
 30 Pt   -0.04572    0.04258    0.05637
 31 Pt   -0.07811    0.37419   -0.30123
 32 Pt   -0.07167    0.32334   -0.19978
 33 Pt    0.02399   -0.10600   -0.03481
 34 Pt    0.06108   -0.04085    0.11066
 35 Pt   -0.04628   -0.08720    0.05147
 36 N     0.11651    0.09750    0.18748
 37 O     0.15081   -0.15260    0.17024
 38 C     0.31448    0.15445    0.24423
 39 N    -0.00965   -0.09691   -0.03670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.697067    1.335333   18.738336    ( 0.0000,  0.0000,  0.0000)
  37 O      5.115018    1.927430   20.468541    ( 0.0000,  0.0000,  0.0000)
  38 C      5.861606    1.659708   19.594374    ( 0.0000,  0.0000,  0.0000)
  39 N      4.099058    0.844120   17.949593    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:34:10  -4.54   +inf  -229.665414    3      1      
iter:   2  05:38:50  -4.74  -3.23  -229.663617    3      1      
iter:   3  05:43:31  -5.66  -3.25  -229.658067    2      1      
iter:   4  05:48:10  -5.70  -4.17  -229.657742    3      1      
iter:   5  05:52:49  -6.27  -4.51  -229.657704    2      1      
iter:   6  05:57:28  -6.67  -4.57  -229.657697    2      1      
iter:   7  06:02:04  -6.90  -4.71  -229.657679    2      1      
iter:   8  06:06:41  -7.37  -4.84  -229.657691    2      1      
iter:   9  06:11:11  -7.92  -4.92  -229.657699    2      1      

Converged after 9 iterations.

Dipole moment: (-3.501839, -5.000751, -0.229199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.445304
Potential:     +248.807588
External:        +0.000000
XC:            -112.643698
Entropy (-ST):   -2.024728
Local:          -17.363922
--------------------------
Free energy:   -230.670064
Extrapolated:  -229.657699

Fermi level: -5.69810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.05295    0.21601
  0   297     -6.03388    0.21475
  0   298     -6.01668    0.21340
  0   299     -6.00447    0.21230

  1   296     -5.74951    0.27812
  1   297     -5.72567    0.25266
  1   298     -5.70230    0.22689
  1   299     -5.64122    0.16068



Forces in eV/Ang:
  0 Pt    0.03362   -0.01330   -0.07455
  1 Pt    0.02292    0.03112   -0.14916
  2 Pt   -0.01767   -0.00681   -0.08078
  3 Pt    0.00016   -0.01770   -0.09592
  4 Pt    0.00590   -0.02573   -0.07897
  5 Pt    0.02028    0.01067   -0.09216
  6 Pt    0.01123   -0.00007   -0.08517
  7 Pt    0.00864    0.00762   -0.06960
  8 Pt   -0.01828   -0.00205   -0.08047
  9 Pt   -0.08245   -0.01212    0.02366
 10 Pt   -0.00547    0.02986    0.10277
 11 Pt    0.01000    0.00644    0.14306
 12 Pt    0.01803    0.06947    0.00517
 13 Pt   -0.02037    0.05792    0.12641
 14 Pt   -0.07890   -0.02418    0.08276
 15 Pt   -0.05946    0.01151    0.00824
 16 Pt   -0.08381    0.02714    0.11791
 17 Pt    0.04117    0.03414   -0.00528
 18 Pt    0.09596   -0.01142   -0.18844
 19 Pt   -0.02032   -0.01110    0.00398
 20 Pt   -0.10851   -0.00686   -0.18135
 21 Pt    0.01989   -0.00055    0.00123
 22 Pt   -0.00802    0.00929    0.01567
 23 Pt    0.01584   -0.27913    0.31343
 24 Pt    0.00260   -0.01579   -0.10889
 25 Pt   -0.05041    0.00919    0.05695
 26 Pt    0.13145    0.06062    0.18634
 27 Pt    0.46929   -0.14372   -0.16955
 28 Pt   -0.53089   -0.26994   -0.23807
 29 Pt   -0.37929   -0.20028    0.25411
 30 Pt   -0.04784    0.04143    0.05471
 31 Pt   -0.07885    0.36531   -0.29896
 32 Pt   -0.07270    0.31836   -0.17819
 33 Pt    0.02400   -0.10407   -0.03655
 34 Pt    0.05986   -0.03891    0.10539
 35 Pt   -0.04538   -0.08793    0.04897
 36 N     0.18934    0.18979    0.16913
 37 O     0.12874   -0.13160    0.17373
 38 C     0.31138    0.20983    0.21702
 39 N    -0.02564   -0.10254   -0.03673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.677790    1.334956   18.766659    ( 0.0000,  0.0000,  0.0000)
  37 O      5.102093    1.911086   20.479106    ( 0.0000,  0.0000,  0.0000)
  38 C      5.847754    1.696156   19.603301    ( 0.0000,  0.0000,  0.0000)
  39 N      4.106352    0.839081   17.975141    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:54  -2.05   +inf  -229.691359    4      1      
iter:   2  06:25:32  -2.93  -2.82  -229.688390    2      1      
iter:   3  06:30:10  -3.53  -2.81  -229.662162    3      1      
iter:   4  06:34:48  -3.61  -3.13  -229.643430    3      1      
iter:   5  06:39:27  -4.16  -3.33  -229.639746    3      1      
iter:   6  06:44:05  -4.37  -3.46  -229.636837    3      1      
iter:   7  06:48:43  -4.23  -3.48  -229.636624    3      1      
iter:   8  06:53:21  -5.00  -3.58  -229.636305    3      1      
iter:   9  06:57:59  -5.28  -3.59  -229.635881    3      1      
iter:  10  07:02:38  -5.54  -3.63  -229.635752    3      1      
iter:  11  07:07:15  -5.21  -3.71  -229.635273    2      1      
iter:  12  07:11:53  -5.11  -3.90  -229.635259    3      1      
iter:  13  07:16:31  -5.68  -3.97  -229.635290    3      1      
iter:  14  07:21:08  -5.97  -3.99  -229.635236    2      1      
iter:  15  07:25:46  -6.18  -4.02  -229.635204    2      1      
iter:  16  07:30:23  -5.86  -3.97  -229.634817    3      1      
iter:  17  07:34:57  -6.35  -4.23  -229.634917    3      1      
iter:  18  07:39:30  -6.85  -4.35  -229.634973    2      1      
iter:  19  07:44:04  -6.74  -4.43  -229.635016    2      1      
iter:  20  07:48:38  -7.45  -4.52  -229.635005    2      1      

Converged after 20 iterations.

Dipole moment: (-3.506218, -4.985456, -0.247488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -349.141949
Potential:     +250.379440
External:        +0.000000
XC:            -112.513321
Entropy (-ST):   -2.026565
Local:          -17.345892
--------------------------
Free energy:   -230.648288
Extrapolated:  -229.635005

Fermi level: -5.71516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.06952    0.21598
  0   297     -6.05327    0.21491
  0   298     -6.03341    0.21337
  0   299     -6.02149    0.21230

  1   296     -5.76640    0.27795
  1   297     -5.74406    0.25411
  1   298     -5.71995    0.22754
  1   299     -5.65526    0.15759



Forces in eV/Ang:
  0 Pt    0.03262   -0.01246   -0.07486
  1 Pt    0.02288    0.02830   -0.15132
  2 Pt   -0.01649   -0.00750   -0.08134
  3 Pt   -0.00138   -0.01665   -0.09624
  4 Pt    0.00592   -0.02487   -0.07980
  5 Pt    0.02162    0.01099   -0.09379
  6 Pt    0.00977    0.00000   -0.08594
  7 Pt    0.00990    0.00803   -0.07104
  8 Pt   -0.01858   -0.00317   -0.08125
  9 Pt   -0.08209   -0.01163    0.02413
 10 Pt   -0.00468    0.03008    0.10323
 11 Pt    0.00941    0.00767    0.14230
 12 Pt    0.01697    0.06911    0.00452
 13 Pt   -0.02015    0.05716    0.12682
 14 Pt   -0.07900   -0.02438    0.08152
 15 Pt   -0.05854    0.01063    0.00168
 16 Pt   -0.08255    0.02529    0.11721
 17 Pt    0.04115    0.03379   -0.00637
 18 Pt    0.09614   -0.01224   -0.18809
 19 Pt   -0.02018   -0.01124    0.00790
 20 Pt   -0.10775   -0.00733   -0.18036
 21 Pt    0.02056   -0.00053   -0.00075
 22 Pt   -0.00756    0.00538    0.01251
 23 Pt    0.01529   -0.27283    0.30557
 24 Pt    0.00028   -0.01266   -0.10508
 25 Pt   -0.04236    0.01074    0.05275
 26 Pt    0.12786    0.05857    0.18083
 27 Pt    0.44365   -0.12086   -0.15714
 28 Pt   -0.29520   -0.12112   -0.09068
 29 Pt   -0.44937   -0.11362    0.32772
 30 Pt   -0.04978    0.03764    0.06981
 31 Pt   -0.08879    0.13724   -0.17453
 32 Pt   -0.10401    0.16180    0.01744
 33 Pt    0.02572   -0.10435   -0.02473
 34 Pt    0.06212   -0.04484    0.12282
 35 Pt   -0.04599   -0.08856    0.06008
 36 N     0.70892    0.39478   -0.52395
 37 O    -0.55289    0.37806    0.92072
 38 C     0.55876   -0.33822    0.00774
 39 N    -0.23778   -0.07948   -0.57343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.693443    1.335413   18.743506    ( 0.0000,  0.0000,  0.0000)
  37 O      5.110446    1.925383   20.471553    ( 0.0000,  0.0000,  0.0000)
  38 C      5.858521    1.667190   19.597052    ( 0.0000,  0.0000,  0.0000)
  39 N      4.100675    0.842057   17.952339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:44  -2.22   +inf  -229.742768    4      1      
iter:   2  08:07:23  -3.04  -2.72  -229.728828    2      1      
iter:   3  08:12:02  -3.65  -2.73  -229.682723    3      1      
iter:   4  08:16:41  -3.71  -3.16  -229.664069    3      1      
iter:   5  08:21:21  -4.31  -3.35  -229.662608    3      1      
iter:   6  08:26:01  -4.50  -3.53  -229.662245    3      1      
iter:   7  08:30:39  -4.46  -3.52  -229.659397    3      1      
iter:   8  08:35:18  -5.16  -3.62  -229.659285    3      1      
iter:   9  08:39:56  -5.11  -3.71  -229.659280    3      1      
iter:  10  08:44:35  -5.23  -3.75  -229.658932    2      1      
iter:  11  08:49:14  -5.81  -3.86  -229.658837    2      1      
iter:  12  08:53:52  -5.60  -3.85  -229.658566    3      1      
iter:  13  08:58:31  -6.08  -4.01  -229.658528    2      1      
iter:  14  09:03:10  -5.75  -4.05  -229.658565    3      1      
iter:  15  09:07:48  -6.24  -4.16  -229.658595    2      1      
iter:  16  09:12:26  -6.38  -4.22  -229.658561    3      1      
iter:  17  09:17:00  -6.84  -4.42  -229.658517    2      1      
iter:  18  09:21:34  -6.82  -4.48  -229.658444    2      1      
iter:  19  09:26:08  -7.04  -4.54  -229.658436    2      1      
iter:  20  09:30:42  -6.91  -4.50  -229.658465    2      1      
iter:  21  09:35:12  -7.22  -4.70  -229.658494    2      1      
iter:  22  09:39:43  -7.37  -4.75  -229.658466    2      1      
iter:  23  09:44:13  -7.82  -4.82  -229.658453    2      1      

Converged after 23 iterations.

Dipole moment: (-3.505107, -5.002402, -0.233272) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.799547
Potential:     +249.113891
External:        +0.000000
XC:            -112.590879
Entropy (-ST):   -2.025058
Local:          -17.369390
--------------------------
Free energy:   -230.670982
Extrapolated:  -229.658453

Fermi level: -5.70228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.05714    0.21601
  0   297     -6.03840    0.21477
  0   298     -6.02083    0.21340
  0   299     -6.00862    0.21230

  1   296     -5.75368    0.27811
  1   297     -5.73012    0.25296
  1   298     -5.70661    0.22703
  1   299     -5.64499    0.16026



Forces in eV/Ang:
  0 Pt    0.03341   -0.01366   -0.07643
  1 Pt    0.02324    0.03068   -0.15202
  2 Pt   -0.01766   -0.00714   -0.08346
  3 Pt    0.00027   -0.01761   -0.09793
  4 Pt    0.00573   -0.02584   -0.08156
  5 Pt    0.02027    0.01043   -0.09445
  6 Pt    0.01108    0.00029   -0.08725
  7 Pt    0.00873    0.00808   -0.07189
  8 Pt   -0.01824   -0.00162   -0.08279
  9 Pt   -0.08315   -0.01220    0.02411
 10 Pt   -0.00499    0.02971    0.10251
 11 Pt    0.01040    0.00653    0.14374
 12 Pt    0.01762    0.07048    0.00539
 13 Pt   -0.01990    0.05833    0.12733
 14 Pt   -0.07910   -0.02398    0.08449
 15 Pt   -0.05968    0.01108    0.00815
 16 Pt   -0.08371    0.02612    0.11830
 17 Pt    0.04165    0.03349   -0.00482
 18 Pt    0.09575   -0.01174   -0.19125
 19 Pt   -0.01972   -0.01178    0.00583
 20 Pt   -0.10900   -0.00832   -0.18158
 21 Pt    0.01949    0.00038   -0.00142
 22 Pt   -0.00867    0.01008    0.01241
 23 Pt    0.01686   -0.27720    0.30818
 24 Pt    0.00233   -0.01551   -0.10994
 25 Pt   -0.04970    0.00925    0.05382
 26 Pt    0.13085    0.06033    0.18588
 27 Pt    0.46494   -0.13927   -0.16048
 28 Pt   -0.51374   -0.25790   -0.22005
 29 Pt   -0.37787   -0.19462    0.26717
 30 Pt   -0.04486    0.03876    0.06333
 31 Pt   -0.08227    0.33480   -0.27985
 32 Pt   -0.07884    0.29309   -0.14980
 33 Pt    0.02425   -0.10555   -0.02913
 34 Pt    0.05993   -0.03749    0.10966
 35 Pt   -0.04532   -0.08613    0.05487
 36 N     0.23645    0.27887    0.11048
 37 O     0.05391   -0.06376    0.20628
 38 C     0.34742    0.12056    0.17662
 39 N    -0.03824   -0.10085   -0.05960

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.691959    1.337509   18.745904    ( 0.0000,  0.0000,  0.0000)
  37 O      5.106603    1.926286   20.472569    ( 0.0000,  0.0000,  0.0000)
  38 C      5.856936    1.670748   19.598862    ( 0.0000,  0.0000,  0.0000)
  39 N      4.101525    0.840969   17.952515    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:56  -4.00   +inf  -229.662423    3      1      
iter:   2  09:58:36  -4.84  -3.48  -229.661892    3      1      
iter:   3  10:03:15  -5.54  -3.50  -229.659717    2      1      
iter:   4  10:07:53  -5.74  -4.03  -229.659017    3      1      
iter:   5  10:12:31  -5.78  -4.20  -229.659269    3      1      
iter:   6  10:17:09  -6.23  -4.39  -229.659276    2      1      
iter:   7  10:21:47  -6.45  -4.39  -229.659089    2      1      
iter:   8  10:26:24  -6.89  -4.61  -229.659091    2      1      
iter:   9  10:30:54  -7.33  -4.64  -229.659181    2      1      
iter:  10  10:35:24  -7.34  -4.68  -229.659168    2      1      
iter:  11  10:39:53  -7.25  -4.73  -229.659146    2      1      
iter:  12  10:44:23  -7.38  -4.76  -229.659100    2      1      
iter:  13  10:48:53  -7.52  -4.82  -229.659110    2      1      

Converged after 13 iterations.

Dipole moment: (-3.506107, -5.002334, -0.234489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -347.928922
Potential:     +249.223183
External:        +0.000000
XC:            -112.570400
Entropy (-ST):   -2.025089
Local:          -17.370427
--------------------------
Free energy:   -230.671655
Extrapolated:  -229.659110

Fermi level: -5.70293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.05756    0.21599
  0   297     -6.03929    0.21479
  0   298     -6.02146    0.21339
  0   299     -6.00921    0.21230

  1   296     -5.75427    0.27805
  1   297     -5.73092    0.25312
  1   298     -5.70729    0.22706
  1   299     -5.64555    0.16016



Forces in eV/Ang:
  0 Pt    0.03349   -0.01375   -0.07398
  1 Pt    0.02335    0.03056   -0.14966
  2 Pt   -0.01789   -0.00696   -0.08052
  3 Pt    0.00037   -0.01765   -0.09529
  4 Pt    0.00568   -0.02593   -0.07896
  5 Pt    0.02015    0.01050   -0.09156
  6 Pt    0.01120    0.00029   -0.08489
  7 Pt    0.00890    0.00821   -0.06932
  8 Pt   -0.01839   -0.00162   -0.08007
  9 Pt   -0.08205   -0.01216    0.02361
 10 Pt   -0.00520    0.02972    0.10310
 11 Pt    0.00949    0.00669    0.14259
 12 Pt    0.01785    0.06944    0.00464
 13 Pt   -0.02029    0.05779    0.12605
 14 Pt   -0.07911   -0.02423    0.08230
 15 Pt   -0.05902    0.01090    0.00692
 16 Pt   -0.08350    0.02666    0.11704
 17 Pt    0.04115    0.03430   -0.00605
 18 Pt    0.09627   -0.01220   -0.18852
 19 Pt   -0.01958   -0.01213    0.00521
 20 Pt   -0.10954   -0.00887   -0.18164
 21 Pt    0.02005   -0.00015    0.00066
 22 Pt   -0.00806    0.00867    0.01395
 23 Pt    0.01576   -0.27593    0.31015
 24 Pt    0.00157   -0.01414   -0.10678
 25 Pt   -0.04764    0.00944    0.05468
 26 Pt    0.12976    0.06079    0.18324
 27 Pt    0.45651   -0.13564   -0.16424
 28 Pt   -0.50464   -0.25041   -0.22230
 29 Pt   -0.36777   -0.19187    0.26188
 30 Pt   -0.04719    0.03922    0.05562
 31 Pt   -0.08334    0.31592   -0.27617
 32 Pt   -0.07891    0.27524   -0.14026
 33 Pt    0.02334   -0.10202   -0.03504
 34 Pt    0.06094   -0.03849    0.10466
 35 Pt   -0.04468   -0.08841    0.04623
 36 N     0.22363    0.30264    0.08747
 37 O     0.03608   -0.04161    0.21838
 38 C     0.34703    0.05969    0.18153
 39 N    -0.05291   -0.08479   -0.10086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.677905    1.360527   18.767305    ( 0.0000,  0.0000,  0.0000)
  37 O      5.069309    1.938339   20.480561    ( 0.0000,  0.0000,  0.0000)
  38 C      5.842391    1.701459   19.616778    ( 0.0000,  0.0000,  0.0000)
  39 N      4.108958    0.830575   17.949252    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:37  -2.09   +inf  -229.682781    4      1      
iter:   2  11:03:17  -3.10  -3.21  -229.680551    3      1      
iter:   3  11:07:56  -3.78  -3.26  -229.676670    3      1      
iter:   4  11:12:35  -3.90  -3.26  -229.668661    3      1      
iter:   5  11:17:15  -4.12  -3.28  -229.664935    3      1      
iter:   6  11:21:53  -4.56  -3.58  -229.664936    3      1      
iter:   7  11:26:32  -4.77  -3.61  -229.663183    3      1      
iter:   8  11:31:12  -4.98  -3.65  -229.662793    3      1      
iter:   9  11:35:50  -4.95  -3.68  -229.662309    3      1      
iter:  10  11:40:28  -5.33  -3.91  -229.662653    3      1      
iter:  11  11:45:07  -5.87  -3.94  -229.662707    2      1      
iter:  12  11:49:45  -6.56  -3.98  -229.662725    2      1      
iter:  13  11:54:24  -5.92  -4.03  -229.662740    3      1      
iter:  14  11:59:02  -6.40  -4.16  -229.662792    2      1      
iter:  15  12:03:40  -6.68  -4.19  -229.662777    2      1      
iter:  16  12:08:18  -6.28  -4.26  -229.662597    3      1      
iter:  17  12:12:57  -6.39  -4.33  -229.662698    2      1      
iter:  18  12:17:33  -6.72  -4.32  -229.662767    2      1      
iter:  19  12:22:09  -6.92  -4.35  -229.662709    2      1      
iter:  20  12:26:39  -6.82  -4.48  -229.662639    2      1      
iter:  21  12:31:09  -6.69  -4.62  -229.662669    2      1      
iter:  22  12:35:39  -7.59  -4.84  -229.662654    2      1      

Converged after 22 iterations.

Dipole moment: (-3.515079, -5.007282, -0.257329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -349.004547
Potential:     +250.105452
External:        +0.000000
XC:            -112.384732
Entropy (-ST):   -2.025883
Local:          -17.365886
--------------------------
Free energy:   -230.675596
Extrapolated:  -229.662654

Fermi level: -5.72379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.07769    0.21595
  0   297     -6.06157    0.21489
  0   298     -6.04213    0.21338
  0   299     -6.02929    0.21222

  1   296     -5.77506    0.27797
  1   297     -5.75303    0.25448
  1   298     -5.72837    0.22732
  1   299     -5.66572    0.15946



Forces in eV/Ang:
  0 Pt    0.03338   -0.01438   -0.07447
  1 Pt    0.02284    0.03046   -0.15238
  2 Pt   -0.01654   -0.00675   -0.08120
  3 Pt    0.00047   -0.01810   -0.09616
  4 Pt    0.00455   -0.02545   -0.08019
  5 Pt    0.02087    0.00941   -0.09313
  6 Pt    0.01231    0.00112   -0.08587
  7 Pt    0.00849    0.00967   -0.07011
  8 Pt   -0.01783   -0.00250   -0.08009
  9 Pt   -0.08183   -0.01269    0.02325
 10 Pt   -0.00483    0.02903    0.10461
 11 Pt    0.00912    0.00759    0.14266
 12 Pt    0.01669    0.07008    0.00367
 13 Pt   -0.01944    0.05700    0.12728
 14 Pt   -0.07967   -0.02413    0.08414
 15 Pt   -0.05802    0.00958    0.00877
 16 Pt   -0.08224    0.02576    0.11599
 17 Pt    0.04107    0.03325   -0.00477
 18 Pt    0.09366   -0.01020   -0.18138
 19 Pt   -0.01881   -0.01243    0.00705
 20 Pt   -0.10999   -0.00956   -0.18102
 21 Pt    0.01866    0.00111    0.00015
 22 Pt   -0.00773    0.00905    0.01180
 23 Pt    0.01776   -0.27091    0.30351
 24 Pt    0.00320   -0.01104   -0.09823
 25 Pt   -0.04508    0.00790    0.04845
 26 Pt    0.12067    0.05567    0.16747
 27 Pt    0.43659   -0.12358   -0.16381
 28 Pt   -0.51048   -0.25992   -0.22646
 29 Pt   -0.31667   -0.21169    0.22216
 30 Pt   -0.04666    0.03945    0.06069
 31 Pt   -0.07775    0.25772   -0.23873
 32 Pt   -0.11060    0.21654   -0.04472
 33 Pt    0.02642   -0.10532   -0.03025
 34 Pt    0.05914   -0.04624    0.11733
 35 Pt   -0.04352   -0.08774    0.05470
 36 N     0.25474    0.42734    0.12402
 37 O     0.31959    0.03227    0.07028
 38 C     0.14678   -0.03113    0.26500
 39 N    -0.11233    0.01101   -0.13875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.680705    1.359465   18.763957    ( 0.0000,  0.0000,  0.0000)
  37 O      5.077344    1.937797   20.478191    ( 0.0000,  0.0000,  0.0000)
  38 C      5.843730    1.694876   19.613424    ( 0.0000,  0.0000,  0.0000)
  39 N      4.106902    0.833156   17.949873    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:21  -3.41   +inf  -229.677733    3      1      
iter:   2  12:50:00  -4.16  -3.10  -229.675076    3      1      
iter:   3  12:54:39  -4.81  -3.11  -229.666394    2      1      
iter:   4  12:59:17  -5.04  -3.69  -229.665881    3      1      
iter:   5  13:03:56  -5.01  -3.84  -229.664004    3      1      
iter:   6  13:08:35  -5.45  -4.01  -229.663690    3      1      
iter:   7  13:13:14  -5.76  -4.03  -229.664024    3      1      
iter:   8  13:17:52  -6.29  -4.20  -229.664053    2      1      
iter:   9  13:22:31  -6.32  -4.22  -229.664063    2      1      
iter:  10  13:27:09  -6.47  -4.35  -229.664039    2      1      
iter:  11  13:31:47  -6.49  -4.38  -229.663979    2      1      
iter:  12  13:36:25  -6.81  -4.46  -229.663999    2      1      
iter:  13  13:41:00  -6.74  -4.47  -229.664015    3      1      
iter:  14  13:45:30  -7.22  -4.68  -229.663960    2      1      
iter:  15  13:50:00  -7.53  -4.74  -229.663878    2      1      

Converged after 15 iterations.

Dipole moment: (-3.512543, -5.004292, -0.250557) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.751533
Potential:     +249.921715
External:        +0.000000
XC:            -112.464420
Entropy (-ST):   -2.025844
Local:          -17.356718
--------------------------
Free energy:   -230.676800
Extrapolated:  -229.663878

Fermi level: -5.71789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.07188    0.21596
  0   297     -6.05535    0.21487
  0   298     -6.03622    0.21338
  0   299     -6.02341    0.21222

  1   296     -5.76921    0.27802
  1   297     -5.74690    0.25423
  1   298     -5.72247    0.22731
  1   299     -5.65994    0.15958



Forces in eV/Ang:
  0 Pt    0.03340   -0.01445   -0.07620
  1 Pt    0.02333    0.02999   -0.15420
  2 Pt   -0.01711   -0.00719   -0.08336
  3 Pt    0.00038   -0.01745   -0.09789
  4 Pt    0.00487   -0.02549   -0.08192
  5 Pt    0.02079    0.01011   -0.09496
  6 Pt    0.01174    0.00088   -0.08740
  7 Pt    0.00905    0.00943   -0.07173
  8 Pt   -0.01816   -0.00216   -0.08253
  9 Pt   -0.08191   -0.01252    0.02385
 10 Pt   -0.00486    0.02935    0.10426
 11 Pt    0.00920    0.00740    0.14312
 12 Pt    0.01692    0.07019    0.00402
 13 Pt   -0.01963    0.05719    0.12714
 14 Pt   -0.07954   -0.02402    0.08383
 15 Pt   -0.05852    0.00968    0.00869
 16 Pt   -0.08237    0.02590    0.11563
 17 Pt    0.04121    0.03317   -0.00516
 18 Pt    0.09366   -0.01027   -0.18234
 19 Pt   -0.02000   -0.01221    0.00532
 20 Pt   -0.10873   -0.00928   -0.18213
 21 Pt    0.01906    0.00079   -0.00009
 22 Pt   -0.00792    0.00968    0.01134
 23 Pt    0.01759   -0.27203    0.30556
 24 Pt    0.00300   -0.01157   -0.10041
 25 Pt   -0.04522    0.00792    0.04895
 26 Pt    0.12199    0.05602    0.16985
 27 Pt    0.43996   -0.12921   -0.15708
 28 Pt   -0.51238   -0.26507   -0.22055
 29 Pt   -0.33616   -0.20778    0.24231
 30 Pt   -0.04690    0.04017    0.06525
 31 Pt   -0.07860    0.27949   -0.25147
 32 Pt   -0.10673    0.23227   -0.06646
 33 Pt    0.02512   -0.10244   -0.02066
 34 Pt    0.05929   -0.04178    0.12031
 35 Pt   -0.04294   -0.08628    0.06138
 36 N     0.26260    0.39069    0.13024
 37 O     0.15813    0.04821    0.19778
 38 C     0.28042    0.02649    0.14458
 39 N    -0.05704   -0.05445   -0.11889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.679699    1.372916   18.769493    ( 0.0000,  0.0000,  0.0000)
  37 O      5.072682    1.946060   20.477741    ( 0.0000,  0.0000,  0.0000)
  38 C      5.837768    1.698912   19.615559    ( 0.0000,  0.0000,  0.0000)
  39 N      4.107277    0.833408   17.948862    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:41  -3.23   +inf  -229.675521    3      1      
iter:   2  14:04:20  -4.13  -3.21  -229.673807    3      1      
iter:   3  14:09:00  -4.80  -3.20  -229.669003    2      1      
iter:   4  14:13:38  -4.99  -3.66  -229.668256    3      1      
iter:   5  14:18:17  -5.07  -3.83  -229.666953    2      1      
iter:   6  14:22:55  -5.53  -3.94  -229.666721    2      1      
iter:   7  14:27:33  -5.39  -3.94  -229.666944    3      1      
iter:   8  14:32:11  -5.82  -4.12  -229.666957    2      1      
iter:   9  14:36:48  -5.97  -4.15  -229.666918    2      1      
iter:  10  14:41:26  -6.48  -4.33  -229.666935    2      1      
iter:  11  14:46:04  -6.63  -4.37  -229.666943    2      1      
iter:  12  14:50:42  -6.76  -4.43  -229.666920    2      1      
iter:  13  14:55:24  -6.76  -4.47  -229.666858    2      1      
iter:  14  14:59:54  -7.26  -4.58  -229.666852    2      1      
iter:  15  15:04:24  -6.93  -4.59  -229.666821    2      1      
iter:  16  15:08:54  -7.28  -4.74  -229.666825    2      1      
iter:  17  15:13:24  -7.35  -4.74  -229.666824    2      1      
iter:  18  15:17:54  -7.41  -4.88  -229.666823    2      1      

Converged after 18 iterations.

Dipole moment: (-3.508101, -4.992514, -0.254180) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.242719
Potential:     +249.496159
External:        +0.000000
XC:            -112.547031
Entropy (-ST):   -2.026005
Local:          -17.360230
--------------------------
Free energy:   -230.679826
Extrapolated:  -229.666823

Fermi level: -5.72066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.07461    0.21595
  0   297     -6.05827    0.21488
  0   298     -6.03898    0.21338
  0   299     -6.02583    0.21219

  1   296     -5.77192    0.27797
  1   297     -5.74981    0.25439
  1   298     -5.72527    0.22735
  1   299     -5.66264    0.15951



Forces in eV/Ang:
  0 Pt    0.03342   -0.01420   -0.07219
  1 Pt    0.02383    0.03040   -0.15159
  2 Pt   -0.01751   -0.00641   -0.07996
  3 Pt    0.00065   -0.01774   -0.09396
  4 Pt    0.00487   -0.02605   -0.07841
  5 Pt    0.02038    0.00984   -0.09193
  6 Pt    0.01213    0.00075   -0.08348
  7 Pt    0.00926    0.00953   -0.06804
  8 Pt   -0.01833   -0.00217   -0.07980
  9 Pt   -0.08182   -0.01212    0.02393
 10 Pt   -0.00500    0.03072    0.10392
 11 Pt    0.00918    0.00770    0.14307
 12 Pt    0.01746    0.06951    0.00401
 13 Pt   -0.02051    0.05631    0.12723
 14 Pt   -0.07945   -0.02513    0.08393
 15 Pt   -0.05840    0.00947    0.00874
 16 Pt   -0.08285    0.02624    0.11295
 17 Pt    0.04201    0.03316   -0.00611
 18 Pt    0.09370   -0.01045   -0.18016
 19 Pt   -0.01954   -0.01207    0.00592
 20 Pt   -0.10970   -0.01051   -0.18023
 21 Pt    0.01978    0.00001    0.00070
 22 Pt   -0.00778    0.00894    0.01136
 23 Pt    0.01737   -0.27113    0.30534
 24 Pt    0.00380   -0.01036   -0.09835
 25 Pt   -0.04428    0.00778    0.04826
 26 Pt    0.11967    0.05645    0.16742
 27 Pt    0.42304   -0.12010   -0.15571
 28 Pt   -0.51531   -0.26132   -0.22787
 29 Pt   -0.31687   -0.20026    0.23379
 30 Pt   -0.04534    0.03679    0.05977
 31 Pt   -0.08124    0.27932   -0.25842
 32 Pt   -0.11217    0.21752   -0.07090
 33 Pt    0.02389   -0.09957   -0.02983
 34 Pt    0.06170   -0.04301    0.11156
 35 Pt   -0.04353   -0.08684    0.05336
 36 N     0.32492    0.29672    0.04914
 37 O     0.02961    0.03813    0.33696
 38 C     0.36984    0.04822    0.07965
 39 N    -0.05818   -0.04444   -0.10401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.680304    1.392238   18.775522    ( 0.0000,  0.0000,  0.0000)
  37 O      5.063591    1.958511   20.479825    ( 0.0000,  0.0000,  0.0000)
  38 C      5.829316    1.705055   19.617636    ( 0.0000,  0.0000,  0.0000)
  39 N      4.107566    0.834175   17.947300    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:27:36  -2.89   +inf  -229.677480    3      1      
iter:   2  15:32:15  -3.91  -3.53  -229.676458    3      1      
iter:   3  15:36:53  -4.57  -3.55  -229.675258    3      1      
iter:   4  15:41:32  -4.59  -3.59  -229.673046    3      1      
iter:   5  15:46:10  -4.88  -3.67  -229.672924    3      1      
iter:   6  15:50:48  -5.30  -3.85  -229.672848    3      1      
iter:   7  15:55:27  -5.39  -3.88  -229.671861    3      1      
iter:   8  16:00:05  -5.64  -4.03  -229.671769    3      1      
iter:   9  16:04:44  -5.55  -4.07  -229.672062    2      1      
iter:  10  16:09:22  -6.03  -4.18  -229.672055    2      1      
iter:  11  16:14:01  -6.27  -4.22  -229.671918    2      1      
iter:  12  16:18:31  -6.58  -4.29  -229.671809    2      1      
iter:  13  16:23:01  -6.73  -4.43  -229.671797    2      1      
iter:  14  16:27:31  -7.09  -4.48  -229.671839    2      1      
iter:  15  16:32:01  -7.11  -4.53  -229.671888    2      1      
iter:  16  16:36:31  -7.33  -4.58  -229.671852    2      1      
iter:  17  16:41:02  -7.60  -4.65  -229.671820    2      1      

Converged after 17 iterations.

Dipole moment: (-3.502158, -4.976938, -0.261931) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.299767
Potential:     +249.523366
External:        +0.000000
XC:            -112.512835
Entropy (-ST):   -2.026283
Local:          -17.369442
--------------------------
Free energy:   -230.684961
Extrapolated:  -229.671820

Fermi level: -5.72797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.08182    0.21595
  0   297     -6.06552    0.21487
  0   298     -6.04616    0.21337
  0   299     -6.03251    0.21213

  1   296     -5.77924    0.27798
  1   297     -5.75730    0.25458
  1   298     -5.73269    0.22747
  1   299     -5.66989    0.15944



Forces in eV/Ang:
  0 Pt    0.03351   -0.01437   -0.07284
  1 Pt    0.02399    0.03012   -0.15283
  2 Pt   -0.01739   -0.00707   -0.08062
  3 Pt    0.00039   -0.01725   -0.09446
  4 Pt    0.00434   -0.02574   -0.07906
  5 Pt    0.02111    0.01022   -0.09243
  6 Pt    0.01214    0.00085   -0.08420
  7 Pt    0.00961    0.01016   -0.06799
  8 Pt   -0.01804   -0.00260   -0.08058
  9 Pt   -0.08192   -0.01264    0.02344
 10 Pt   -0.00543    0.03008    0.10292
 11 Pt    0.00967    0.00774    0.14192
 12 Pt    0.01660    0.07043    0.00305
 13 Pt   -0.01955    0.05676    0.12616
 14 Pt   -0.07992   -0.02410    0.08347
 15 Pt   -0.05827    0.00942    0.00884
 16 Pt   -0.08198    0.02586    0.10945
 17 Pt    0.04158    0.03197   -0.00652
 18 Pt    0.09319   -0.00857   -0.17611
 19 Pt   -0.02053   -0.01214    0.00590
 20 Pt   -0.10878   -0.00973   -0.17917
 21 Pt    0.01931    0.00059    0.00168
 22 Pt   -0.00819    0.01018    0.01306
 23 Pt    0.01896   -0.26860    0.30517
 24 Pt    0.00565   -0.01164   -0.09724
 25 Pt   -0.04188    0.00619    0.04683
 26 Pt    0.11381    0.05252    0.16003
 27 Pt    0.39868   -0.11374   -0.14548
 28 Pt   -0.51763   -0.26519   -0.23231
 29 Pt   -0.29699   -0.19820    0.23823
 30 Pt   -0.04373    0.03637    0.04990
 31 Pt   -0.08682    0.29134   -0.28008
 32 Pt   -0.11463    0.20485   -0.10232
 33 Pt    0.02248   -0.09364   -0.03131
 34 Pt    0.06212   -0.03893    0.09690
 35 Pt   -0.04212   -0.08423    0.04627
 36 N     0.25911    0.19798    0.09545
 37 O     0.06878   -0.07814    0.23485
 38 C     0.34985    0.12991    0.16485
 39 N    -0.03572   -0.06947   -0.06879

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.678006    1.409941   18.784755    ( 0.0000,  0.0000,  0.0000)
  37 O      5.049865    1.968770   20.482845    ( 0.0000,  0.0000,  0.0000)
  38 C      5.819717    1.715963   19.622973    ( 0.0000,  0.0000,  0.0000)
  39 N      4.109169    0.831692   17.945968    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:50:45  -2.80   +inf  -229.684047    3      1      
iter:   2  16:55:24  -3.85  -3.33  -229.681502    3      1      
iter:   3  17:00:02  -4.61  -3.42  -229.680037    3      1      
iter:   4  17:04:40  -4.85  -3.61  -229.677726    3      1      
iter:   5  17:09:18  -4.80  -3.68  -229.677140    3      1      
iter:   6  17:13:56  -5.06  -3.84  -229.677179    3      1      
iter:   7  17:18:34  -5.31  -3.87  -229.676356    3      1      
iter:   8  17:23:12  -5.41  -4.01  -229.676256    3      1      
iter:   9  17:27:50  -5.89  -4.00  -229.676261    2      1      
iter:  10  17:32:29  -5.99  -4.05  -229.676231    3      1      
iter:  11  17:37:07  -6.25  -4.19  -229.676314    2      1      
iter:  12  17:41:45  -6.46  -4.26  -229.676357    2      1      
iter:  13  17:46:19  -6.75  -4.39  -229.676322    2      1      
iter:  14  17:50:49  -7.02  -4.43  -229.676287    2      1      
iter:  15  17:55:19  -6.93  -4.48  -229.676341    2      1      
iter:  16  17:59:48  -6.86  -4.42  -229.676350    2      1      
iter:  17  18:04:18  -7.25  -4.69  -229.676329    2      1      
iter:  18  18:08:48  -7.33  -4.79  -229.676244    2      1      
iter:  19  18:13:18  -7.35  -4.76  -229.676267    2      1      
iter:  20  18:17:48  -7.92  -4.84  -229.676289    2      1      

Converged after 20 iterations.

Dipole moment: (-3.501669, -4.972929, -0.271305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -348.808645
Potential:     +249.949510
External:        +0.000000
XC:            -112.439682
Entropy (-ST):   -2.026582
Local:          -17.364181
--------------------------
Free energy:   -230.689580
Extrapolated:  -229.676289

Fermi level: -5.73681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.09046    0.21594
  0   297     -6.07472    0.21490
  0   298     -6.05495    0.21336
  0   299     -6.04076    0.21207

  1   296     -5.78798    0.27787
  1   297     -5.76649    0.25496
  1   298     -5.74159    0.22754
  1   299     -5.67858    0.15930



Forces in eV/Ang:
  0 Pt    0.03322   -0.01468   -0.07524
  1 Pt    0.02422    0.03037   -0.15664
  2 Pt   -0.01715   -0.00669   -0.08295
  3 Pt    0.00084   -0.01788   -0.09701
  4 Pt    0.00413   -0.02622   -0.08158
  5 Pt    0.02070    0.00926   -0.09542
  6 Pt    0.01274    0.00152   -0.08658
  7 Pt    0.00932    0.01090   -0.07038
  8 Pt   -0.01773   -0.00218   -0.08333
  9 Pt   -0.08168   -0.01296    0.02608
 10 Pt   -0.00481    0.03048    0.10553
 11 Pt    0.00872    0.00764    0.14440
 12 Pt    0.01717    0.06991    0.00529
 13 Pt   -0.02016    0.05539    0.12955
 14 Pt   -0.08029   -0.02475    0.08688
 15 Pt   -0.05805    0.00921    0.01148
 16 Pt   -0.08184    0.02631    0.10958
 17 Pt    0.04187    0.03286   -0.00452
 18 Pt    0.09234   -0.00858   -0.17508
 19 Pt   -0.01976   -0.01245    0.00335
 20 Pt   -0.11024   -0.01267   -0.18161
 21 Pt    0.01942    0.00139    0.00033
 22 Pt   -0.00764    0.01053    0.00953
 23 Pt    0.01921   -0.26543    0.29879
 24 Pt    0.00533   -0.00965   -0.09361
 25 Pt   -0.04173    0.00559    0.04317
 26 Pt    0.11099    0.05179    0.15320
 27 Pt    0.39750   -0.11172   -0.14681
 28 Pt   -0.52462   -0.27107   -0.23393
 29 Pt   -0.29196   -0.20704    0.20135
 30 Pt   -0.04362    0.03758    0.06391
 31 Pt   -0.08266    0.27923   -0.25569
 32 Pt   -0.13053    0.20014   -0.04699
 33 Pt    0.02236   -0.09545   -0.02724
 34 Pt    0.06210   -0.04279    0.11660
 35 Pt   -0.04118   -0.08406    0.05988
 36 N     0.23169    0.24457    0.18296
 37 O     0.12573   -0.12016    0.20949
 38 C     0.37529    0.20694    0.14817
 39 N    -0.05686   -0.01809   -0.06784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.673218    1.445105   18.803209    ( 0.0000,  0.0000,  0.0000)
  37 O      5.022696    1.988818   20.488928    ( 0.0000,  0.0000,  0.0000)
  38 C      5.800621    1.737773   19.633513    ( 0.0000,  0.0000,  0.0000)
  39 N      4.112265    0.827082   17.943436    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:31  -2.22   +inf  -229.701863    3      1      
iter:   2  18:32:10  -3.28  -3.19  -229.700261    3      1      
iter:   3  18:36:50  -4.03  -3.18  -229.696327    3      1      
iter:   4  18:41:29  -4.07  -3.36  -229.688344    3      1      
iter:   5  18:46:08  -4.26  -3.44  -229.686586    3      1      
iter:   6  18:50:46  -4.57  -3.60  -229.686463    3      1      
iter:   7  18:55:25  -4.74  -3.63  -229.684561    3      1      
iter:   8  19:00:03  -5.23  -3.76  -229.684377    2      1      
iter:   9  19:04:42  -5.27  -3.79  -229.684428    2      1      
iter:  10  19:09:21  -5.33  -3.69  -229.684430    2      1      
iter:  11  19:13:59  -5.53  -3.96  -229.684442    3      1      
iter:  12  19:18:38  -6.15  -4.11  -229.684384    2      1      
iter:  13  19:23:17  -6.21  -4.15  -229.684233    2      1      
iter:  14  19:27:56  -6.22  -4.26  -229.684117    3      1      
iter:  15  19:32:35  -6.38  -4.23  -229.684109    2      1      
iter:  16  19:37:13  -6.90  -4.29  -229.684132    2      1      
iter:  17  19:41:50  -6.37  -4.31  -229.684276    2      1      
iter:  18  19:46:19  -6.73  -4.45  -229.684230    2      1      
iter:  19  19:50:49  -7.29  -4.62  -229.684227    2      1      
iter:  20  19:55:19  -7.48  -4.68  -229.684227    2      1      

Converged after 20 iterations.

Dipole moment: (-3.503063, -4.966023, -0.288026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -349.460592
Potential:     +250.470999
External:        +0.000000
XC:            -112.315230
Entropy (-ST):   -2.027171
Local:          -17.365820
--------------------------
Free energy:   -230.697813
Extrapolated:  -229.684227

Fermi level: -5.75198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.10533    0.21592
  0   297     -6.09055    0.21495
  0   298     -6.07003    0.21335
  0   299     -6.05485    0.21197

  1   296     -5.80305    0.27776
  1   297     -5.78240    0.25577
  1   298     -5.75698    0.22777
  1   299     -5.69335    0.15888



Forces in eV/Ang:
  0 Pt    0.03362   -0.01413   -0.07428
  1 Pt    0.02455    0.03074   -0.15766
  2 Pt   -0.01739   -0.00573   -0.08230
  3 Pt    0.00083   -0.01814   -0.09606
  4 Pt    0.00341   -0.02655   -0.08101
  5 Pt    0.02115    0.00927   -0.09511
  6 Pt    0.01341    0.00105   -0.08566
  7 Pt    0.01013    0.01134   -0.06889
  8 Pt   -0.01788   -0.00339   -0.08268
  9 Pt   -0.08052   -0.01294    0.02652
 10 Pt   -0.00550    0.03096    0.10652
 11 Pt    0.00839    0.00964    0.14466
 12 Pt    0.01664    0.06927    0.00497
 13 Pt   -0.01936    0.05434    0.12960
 14 Pt   -0.08138   -0.02471    0.08675
 15 Pt   -0.05643    0.00775    0.01320
 16 Pt   -0.08088    0.02565    0.10510
 17 Pt    0.04074    0.03155   -0.00348
 18 Pt    0.08970   -0.00776   -0.16738
 19 Pt   -0.01893   -0.01350    0.00379
 20 Pt   -0.11100   -0.01611   -0.17998
 21 Pt    0.02022    0.00299    0.00031
 22 Pt   -0.00845    0.01137    0.00774
 23 Pt    0.02073   -0.25902    0.29025
 24 Pt    0.00648   -0.00783   -0.08430
 25 Pt   -0.03851    0.00488    0.03912
 26 Pt    0.10252    0.04914    0.14079
 27 Pt    0.37038   -0.10287   -0.14227
 28 Pt   -0.53646   -0.28025   -0.24501
 29 Pt   -0.25659   -0.21873    0.16305
 30 Pt   -0.04053    0.03577    0.06394
 31 Pt   -0.08366    0.25583   -0.24549
 32 Pt   -0.15658    0.16118    0.00076
 33 Pt    0.02162   -0.08934   -0.02470
 34 Pt    0.06009   -0.04229    0.11801
 35 Pt   -0.03712   -0.08029    0.06144
 36 N     0.08525    0.29912    0.32172
 37 O     0.18486   -0.17164    0.14032
 38 C     0.44822    0.27784    0.11448
 39 N    -0.07706    0.05035   -0.03753

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                      C                     
                                            
                 Pt     Nt     Pt           
            Pt    NPt     Pt                
                  Pt     Pt    Pt           
       Pt    PPt    PPt    Pt               
                                            
        Pt     Pt    PPt    Pt     Pt       
                                            
                Pt     Pt     Pt            
           Pt     Pt     Pt                 
                 Pt     Pt     Pt           
            Pt     Pt     Pt                
       Pt     Pt     Pt                     
                                            
                                            
                                            
                                            

Positions:
   0 Pt     0.000000    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     2.822770    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pt     5.645541    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pt     1.411385    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pt     4.234155    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 Pt     7.056926    2.444591   10.000000    ( 0.0000,  0.0000,  0.0000)
   6 Pt     2.822770    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   7 Pt     5.645541    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   8 Pt     8.468311    4.889182   10.000000    ( 0.0000,  0.0000,  0.0000)
   9 Pt     1.411385    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  10 Pt     4.234155    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  11 Pt     7.056926    0.814864   12.304782    ( 0.0000,  0.0000,  0.0000)
  12 Pt     2.822770    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  13 Pt     5.645541    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  14 Pt     8.468311    3.259454   12.304782    ( 0.0000,  0.0000,  0.0000)
  15 Pt     4.234155    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  16 Pt     7.056926    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  17 Pt     9.879696    5.704045   12.304782    ( 0.0000,  0.0000,  0.0000)
  18 Pt    -0.042319    1.653417   14.611105    ( 0.0000,  0.0000,  0.0000)
  19 Pt     2.804721    1.642171   14.582032    ( 0.0000,  0.0000,  0.0000)
  20 Pt     5.630160    1.653356   14.619172    ( 0.0000,  0.0000,  0.0000)
  21 Pt     1.388846    4.091149   14.567889    ( 0.0000,  0.0000,  0.0000)
  22 Pt     4.206394    4.074800   14.602870    ( 0.0000,  0.0000,  0.0000)
  23 Pt     7.026582    4.077567   14.603368    ( 0.0000,  0.0000,  0.0000)
  24 Pt     2.785519    6.543879   14.603005    ( 0.0000,  0.0000,  0.0000)
  25 Pt     5.631336    6.546132   14.590524    ( 0.0000,  0.0000,  0.0000)
  26 Pt     8.445148    6.545409   14.580074    ( 0.0000,  0.0000,  0.0000)
  27 Pt    -0.048359    0.008085   16.898699    ( 0.0000,  0.0000,  0.0000)
  28 Pt     2.698610   -0.011673   16.997092    ( 0.0000,  0.0000,  0.0000)
  29 Pt     5.646840   -0.012998   16.990836    ( 0.0000,  0.0000,  0.0000)
  30 Pt     1.361223    2.492411   16.862343    ( 0.0000,  0.0000,  0.0000)
  31 Pt     4.169616    2.539633   16.995093    ( 0.0000,  0.0000,  0.0000)
  32 Pt     7.030575    2.503873   17.024138    ( 0.0000,  0.0000,  0.0000)
  33 Pt     2.772682    4.920877   16.906288    ( 0.0000,  0.0000,  0.0000)
  34 Pt     5.573565    4.939316   16.889857    ( 0.0000,  0.0000,  0.0000)
  35 Pt     8.434782    4.910466   16.855928    ( 0.0000,  0.0000,  0.0000)
  36 N      6.671413    1.451217   18.805841    ( 0.0000,  0.0000,  0.0000)
  37 O      5.017492    1.990764   20.490865    ( 0.0000,  0.0000,  0.0000)
  38 C      5.797462    1.741501   19.635117    ( 0.0000,  0.0000,  0.0000)
  39 N      4.112204    0.825913   17.943807    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.468311    0.000000    0.000000    48     0.1528
  2. axis:    yes    4.234155    7.333772    0.000000    48     0.1528
  3. axis:    no     0.000000    0.000000   26.914347   144     0.1869

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1714

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:05:02  -3.71   +inf  -229.689267    3      1      
iter:   2  20:09:42  -4.67  -3.46  -229.688781    3      1      
iter:   3  20:14:22  -5.40  -3.47  -229.686731    2      1      
iter:   4  20:19:01  -5.20  -3.83  -229.685702    3      1      
iter:   5  20:23:40  -5.46  -4.05  -229.686097    3      1      
iter:   6  20:28:20  -5.81  -4.16  -229.686103    3      1      
iter:   7  20:32:59  -6.02  -4.17  -229.685628    3      1      
iter:   8  20:37:38  -6.54  -4.37  -229.685620    2      1      
iter:   9  20:42:17  -7.20  -4.37  -229.685694    2      1      
iter:  10  20:46:57  -6.72  -4.36  -229.685736    2      1      
iter:  11  20:51:35  -6.65  -4.56  -229.685581    2      1      
iter:  12  20:56:14  -7.09  -4.64  -229.685554    2      1      
iter:  13  21:00:43  -7.02  -4.69  -229.685608    2      1      
iter:  14  21:05:13  -7.36  -4.86  -229.685660    2      1      
iter:  15  21:09:42  -7.87  -4.86  -229.685681    2      1      

Converged after 15 iterations.

Dipole moment: (-3.504143, -4.966089, -0.291721) |e|*Ang

Energy contributions relative to reference atoms: (reference = -18020069.972898)

Kinetic:       -349.483072
Potential:     +250.470214
External:        +0.000000
XC:            -112.289684
Entropy (-ST):   -2.027248
Local:          -17.369515
--------------------------
Free energy:   -230.699305
Extrapolated:  -229.685681

Fermi level: -5.75462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.10790    0.21591
  0   297     -6.09337    0.21496
  0   298     -6.07264    0.21335
  0   299     -6.05734    0.21195

  1   296     -5.80564    0.27771
  1   297     -5.78520    0.25594
  1   298     -5.75963    0.22779
  1   299     -5.69580    0.15869


