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

User:   hao@node039.cluster
Date:   Fri May 21 19:15:38 2021
Arch:   x86_64
Pid:    64970
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: 110.05 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                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.903684    1.776696   18.917084    ( 0.0000,  0.0000,  0.0000)
  37 O      5.248566    1.659107   20.664785    ( 0.0000,  0.0000,  0.0000)
  38 C      6.015931    1.745973   19.765792    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141968    0.830145   17.947433    ( 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  19:22:31  +0.95   +inf  -245.909340    3      1      
iter:   2  19:27:51  -0.36  -1.42  -246.131298    36     1      
iter:   3  19:33:13  -1.10  -1.41  -243.698130    35     1      
iter:   4  19:38:25  -1.30  -1.43  -239.466384    36     1      
iter:   5  19:43:47  -1.29  -1.48  -233.197301    37     1      
iter:   6  19:49:08  -2.18  -1.64  -233.182176    3      1      
iter:   7  19:54:27  -2.59  -1.65  -232.422428    3      1      
iter:   8  19:59:48  -1.63  -1.68  -230.634658    37     1      
iter:   9  20:05:08  -2.22  -1.88  -230.179557    4      1      
iter:  10  20:10:19  -2.51  -1.98  -230.049062    4      1      
iter:  11  20:15:39  -2.22  -2.05  -230.480712    3      1      
iter:  12  20:21:01  -2.36  -2.13  -230.151310    34     1      
iter:  13  20:26:21  -2.74  -2.30  -230.157343    3      1      
iter:  14  20:31:42  -3.21  -2.34  -230.111714    3      1      
iter:  15  20:37:04  -3.38  -2.41  -230.045260    3      1      
iter:  16  20:42:22  -3.40  -2.46  -230.009420    3      1      
iter:  17  20:47:35  -2.92  -2.51  -229.978798    3      1      
iter:  18  20:52:57  -3.19  -2.65  -229.988214    3      1      
iter:  19  20:58:17  -3.19  -2.74  -229.993383    3      1      
iter:  20  21:03:37  -3.41  -2.99  -229.993018    3      1      
iter:  21  21:08:58  -4.15  -3.03  -229.988449    3      1      
iter:  22  21:14:17  -4.33  -3.09  -229.987881    2      1      
iter:  23  21:19:37  -4.59  -3.15  -229.987274    3      1      
iter:  24  21:24:52  -4.71  -3.17  -229.986967    3      1      
iter:  25  21:30:08  -5.44  -3.25  -229.986730    2      1      
iter:  26  21:35:28  -4.77  -3.27  -229.986490    2      1      
iter:  27  21:40:47  -4.80  -3.33  -229.988007    3      1      
iter:  28  21:46:07  -5.82  -3.32  -229.987847    2      1      
iter:  29  21:51:27  -5.54  -3.34  -229.987811    3      1      
iter:  30  21:56:38  -5.86  -3.37  -229.988267    2      1      
iter:  31  22:02:00  -4.86  -3.39  -229.989548    3      1      
iter:  32  22:07:22  -4.92  -3.46  -229.989279    2      1      
iter:  33  22:12:46  -5.45  -3.55  -229.989317    3      1      
iter:  34  22:18:09  -5.41  -3.57  -229.989440    2      1      
iter:  35  22:23:32  -5.10  -3.59  -229.989788    3      1      
iter:  36  22:28:55  -5.27  -3.76  -229.989701    3      1      
iter:  37  22:34:05  -5.28  -3.91  -229.989673    3      1      
iter:  38  22:39:27  -5.76  -4.02  -229.989586    2      1      
iter:  39  22:44:48  -6.16  -4.10  -229.989626    2      1      
iter:  40  22:50:08  -6.09  -4.15  -229.989665    2      1      
iter:  41  22:55:22  -6.36  -4.29  -229.989654    2      1      
iter:  42  23:00:28  -6.85  -4.31  -229.989613    2      1      
iter:  43  23:05:34  -7.23  -4.32  -229.989619    2      1      
iter:  44  23:10:33  -6.74  -4.34  -229.989722    2      1      
iter:  45  23:15:38  -7.10  -4.60  -229.989696    2      1      
iter:  46  23:20:41  -7.24  -4.68  -229.989648    2      1      
iter:  47  23:25:44  -7.87  -4.69  -229.989648    2      1      

Converged after 47 iterations.

Dipole moment: (-3.490745, -4.824054, -0.436086) |e|*Ang

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

Kinetic:       -350.972958
Potential:     +251.363167
External:        +0.000000
XC:            -111.980914
Entropy (-ST):   -2.029133
Local:          -17.384377
--------------------------
Free energy:   -231.004214
Extrapolated:  -229.989648

Fermi level: -5.88780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24166    0.21595
  0   297     -6.23149    0.21530
  0   298     -6.20578    0.21335
  0   299     -6.18075    0.21095

  1   296     -5.93899    0.27789
  1   297     -5.91723    0.25468
  1   298     -5.89168    0.22654
  1   299     -5.82732    0.15699



Forces in eV/Ang:
  0 Pt    0.03189   -0.01543   -0.07366
  1 Pt    0.02677    0.03409   -0.16830
  2 Pt   -0.02042   -0.00362   -0.07613
  3 Pt    0.00434   -0.01876   -0.09178
  4 Pt   -0.00072   -0.03330   -0.07840
  5 Pt    0.02473    0.00719   -0.09499
  6 Pt    0.02108    0.00526   -0.07774
  7 Pt    0.00757    0.01574   -0.06210
  8 Pt   -0.01117   -0.00503   -0.08230
  9 Pt   -0.08315   -0.01440    0.02098
 10 Pt   -0.00659    0.02882    0.11459
 11 Pt    0.00608    0.01189    0.14908
 12 Pt    0.01208    0.06974    0.00313
 13 Pt   -0.01625    0.04647    0.14156
 14 Pt   -0.08714   -0.02224    0.09038
 15 Pt   -0.04455    0.00711    0.01213
 16 Pt   -0.07466    0.02318    0.05208
 17 Pt    0.03531    0.02855    0.00171
 18 Pt    0.07860   -0.00294   -0.12867
 19 Pt   -0.01022   -0.00823    0.00978
 20 Pt   -0.09403   -0.01330   -0.13109
 21 Pt    0.01210    0.00320    0.01013
 22 Pt   -0.00857   -0.00036    0.01441
 23 Pt    0.01171   -0.21904    0.27594
 24 Pt    0.00639    0.00494   -0.03024
 25 Pt   -0.01620    0.00500    0.04612
 26 Pt    0.02961    0.02029    0.02906
 27 Pt    0.16350   -0.07166   -0.05552
 28 Pt   -0.23571   -0.13027   -0.09020
 29 Pt   -0.17584   -0.22087   -0.11351
 30 Pt   -0.00928    0.03729    0.02248
 31 Pt   -0.00182    0.13640   -0.08333
 32 Pt   -0.14256    0.04277   -0.03835
 33 Pt    0.00488   -0.04093   -0.00599
 34 Pt    0.04844   -0.03239    0.08771
 35 Pt   -0.01796   -0.03806    0.05778
 36 N     0.17996    0.29089    0.16336
 37 O     0.00793   -0.01075    0.13802
 38 C     0.28000    0.15311   -0.02232
 39 N     0.02709   -0.01029    0.02337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.904236    1.776224   18.917379    ( 0.0000,  0.0000,  0.0000)
  37 O      5.248290    1.660302   20.665448    ( 0.0000,  0.0000,  0.0000)
  38 C      6.018782    1.746463   19.763938    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141777    0.830116   17.947896    ( 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  23:51:24  -4.21   +inf  -229.997856    3      1      
iter:   2  23:56:46  -4.73  -3.23  -229.997313    3      1      
iter:   3  00:02:08  -5.54  -3.24  -229.991232    2      1      
iter:   4  00:07:31  -5.26  -4.01  -229.989556    3      1      
iter:   5  00:12:43  -5.38  -3.92  -229.990361    2      1      
iter:   6  00:18:06  -6.07  -4.12  -229.990316    2      1      
iter:   7  00:23:25  -6.46  -4.14  -229.989869    2      1      
iter:   8  00:28:46  -6.18  -4.39  -229.989747    3      1      
iter:   9  00:34:02  -6.32  -4.43  -229.989700    2      1      
iter:  10  00:39:17  -6.62  -4.40  -229.989869    2      1      
iter:  11  00:44:21  -6.86  -4.48  -229.989771    2      1      
iter:  12  00:49:15  -7.05  -4.54  -229.989797    2      1      
iter:  13  00:54:17  -7.13  -4.73  -229.989775    2      1      
iter:  14  00:59:18  -7.60  -4.84  -229.989770    2      1      

Converged after 14 iterations.

Dipole moment: (-3.487457, -4.820003, -0.446803) |e|*Ang

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

Kinetic:       -352.438949
Potential:     +252.743845
External:        +0.000000
XC:            -111.927953
Entropy (-ST):   -2.029074
Local:          -17.352176
--------------------------
Free energy:   -231.004307
Extrapolated:  -229.989770

Fermi level: -5.89719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.25114    0.21595
  0   297     -6.24111    0.21531
  0   298     -6.21504    0.21334
  0   299     -6.19022    0.21096

  1   296     -5.94835    0.27786
  1   297     -5.92662    0.25469
  1   298     -5.90107    0.22654
  1   299     -5.83668    0.15697



Forces in eV/Ang:
  0 Pt    0.03196   -0.01578   -0.07454
  1 Pt    0.02670    0.03392   -0.16953
  2 Pt   -0.02049   -0.00371   -0.07711
  3 Pt    0.00439   -0.01858   -0.09262
  4 Pt   -0.00068   -0.03301   -0.07943
  5 Pt    0.02463    0.00754   -0.09578
  6 Pt    0.02131    0.00517   -0.07872
  7 Pt    0.00740    0.01565   -0.06309
  8 Pt   -0.01135   -0.00511   -0.08318
  9 Pt   -0.08387   -0.01473    0.02069
 10 Pt   -0.00668    0.02882    0.11378
 11 Pt    0.00670    0.01178    0.14880
 12 Pt    0.01215    0.07043    0.00256
 13 Pt   -0.01614    0.04723    0.14089
 14 Pt   -0.08722   -0.02215    0.09034
 15 Pt   -0.04424    0.00696    0.01188
 16 Pt   -0.07531    0.02256    0.05174
 17 Pt    0.03574    0.02806    0.00140
 18 Pt    0.07965   -0.00316   -0.13159
 19 Pt   -0.01019   -0.00859    0.00990
 20 Pt   -0.09477   -0.01371   -0.13156
 21 Pt    0.01167    0.00294    0.00821
 22 Pt   -0.00873    0.00025    0.01142
 23 Pt    0.01209   -0.21864    0.27328
 24 Pt    0.00704    0.00472   -0.03304
 25 Pt   -0.01615    0.00495    0.04330
 26 Pt    0.02876    0.02027    0.02827
 27 Pt    0.16160   -0.06792   -0.05684
 28 Pt   -0.23404   -0.12888   -0.09209
 29 Pt   -0.18006   -0.21876   -0.11656
 30 Pt   -0.01029    0.03526    0.02080
 31 Pt   -0.00230    0.13123   -0.08313
 32 Pt   -0.13254    0.03556   -0.04153
 33 Pt    0.00405   -0.04076   -0.01006
 34 Pt    0.04878   -0.03203    0.08324
 35 Pt   -0.01788   -0.03665    0.05490
 36 N     0.32783    0.30288    0.00123
 37 O     0.20775    0.01416   -0.10229
 38 C    -0.06359    0.11826    0.36338
 39 N     0.03163   -0.00824   -0.00076

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.906948    1.775575   18.916278    ( 0.0000,  0.0000,  0.0000)
  37 O      5.249903    1.662835   20.664188    ( 0.0000,  0.0000,  0.0000)
  38 C      6.020629    1.747092   19.764541    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141491    0.830087   17.948524    ( 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  01:13:04  -4.24   +inf  -229.993175    3      1      
iter:   2  01:18:25  -4.97  -3.47  -229.992511    3      1      
iter:   3  01:23:40  -5.70  -3.48  -229.991083    2      1      
iter:   4  01:29:02  -5.50  -4.17  -229.991190    3      1      
iter:   5  01:34:24  -5.74  -4.24  -229.990844    2      1      
iter:   6  01:39:47  -6.37  -4.44  -229.990789    2      1      
iter:   7  01:45:09  -6.86  -4.51  -229.990859    2      1      
iter:   8  01:50:30  -6.74  -4.66  -229.990901    2      1      
iter:   9  01:55:43  -6.85  -4.55  -229.990913    2      1      
iter:  10  02:00:59  -7.39  -4.72  -229.990919    2      1      
iter:  11  02:06:14  -7.03  -4.75  -229.990867    2      1      
iter:  12  02:11:29  -7.36  -4.86  -229.990840    2      1      
iter:  13  02:16:34  -7.84  -4.97  -229.990820    2      1      

Converged after 13 iterations.

Dipole moment: (-3.488225, -4.822664, -0.441040) |e|*Ang

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

Kinetic:       -352.593749
Potential:     +252.871845
External:        +0.000000
XC:            -111.911411
Entropy (-ST):   -2.029094
Local:          -17.342957
--------------------------
Free energy:   -231.005367
Extrapolated:  -229.990820

Fermi level: -5.89199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24588    0.21595
  0   297     -6.23583    0.21531
  0   298     -6.20986    0.21334
  0   299     -6.18499    0.21096

  1   296     -5.94319    0.27790
  1   297     -5.92142    0.25469
  1   298     -5.89586    0.22652
  1   299     -5.83145    0.15693



Forces in eV/Ang:
  0 Pt    0.03207   -0.01528   -0.07655
  1 Pt    0.02667    0.03435   -0.17121
  2 Pt   -0.02057   -0.00393   -0.07858
  3 Pt    0.00418   -0.01863   -0.09456
  4 Pt   -0.00104   -0.03349   -0.08082
  5 Pt    0.02526    0.00740   -0.09760
  6 Pt    0.02059    0.00516   -0.08049
  7 Pt    0.00771    0.01585   -0.06509
  8 Pt   -0.01095   -0.00526   -0.08516
  9 Pt   -0.08332   -0.01439    0.02104
 10 Pt   -0.00625    0.02896    0.11604
 11 Pt    0.00582    0.01178    0.15005
 12 Pt    0.01228    0.06978    0.00352
 13 Pt   -0.01644    0.04619    0.14268
 14 Pt   -0.08700   -0.02224    0.09026
 15 Pt   -0.04467    0.00714    0.01266
 16 Pt   -0.07466    0.02337    0.05251
 17 Pt    0.03543    0.02874    0.00222
 18 Pt    0.07907   -0.00357   -0.13240
 19 Pt   -0.00884   -0.00911    0.00874
 20 Pt   -0.09551   -0.01370   -0.13275
 21 Pt    0.01199    0.00318    0.00818
 22 Pt   -0.00846   -0.00045    0.01077
 23 Pt    0.01123   -0.21923    0.27366
 24 Pt    0.00663    0.00518   -0.03410
 25 Pt   -0.01618    0.00519    0.04384
 26 Pt    0.02903    0.02167    0.02722
 27 Pt    0.16533   -0.07460   -0.05261
 28 Pt   -0.23339   -0.12915   -0.08615
 29 Pt   -0.18535   -0.21467   -0.10318
 30 Pt   -0.00629    0.03758    0.02465
 31 Pt    0.00170    0.12802   -0.07383
 32 Pt   -0.14340    0.04755   -0.04604
 33 Pt    0.00437   -0.04169   -0.00125
 34 Pt    0.04877   -0.03286    0.09311
 35 Pt   -0.01812   -0.03637    0.06287
 36 N     0.20102    0.29241    0.13432
 37 O     0.13137   -0.00797   -0.00096
 38 C     0.07432    0.13069    0.18546
 39 N     0.03779   -0.00564    0.00006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.911857    1.773787   18.915609    ( 0.0000,  0.0000,  0.0000)
  37 O      5.253700    1.668920   20.661547    ( 0.0000,  0.0000,  0.0000)
  38 C      6.025963    1.748778   19.764780    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141048    0.830145   17.949919    ( 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  02:27:54  -3.59   +inf  -229.992416    3      1      
iter:   2  02:33:15  -4.58  -3.70  -229.992853    3      1      
iter:   3  02:38:36  -5.26  -3.77  -229.992537    3      1      
iter:   4  02:43:58  -5.14  -3.91  -229.992801    3      1      
iter:   5  02:49:17  -5.40  -4.03  -229.992147    3      1      
iter:   6  02:54:31  -5.96  -4.29  -229.992041    2      1      
iter:   7  02:59:53  -6.31  -4.31  -229.992135    2      1      
iter:   8  03:05:15  -6.25  -4.39  -229.992063    3      1      
iter:   9  03:10:38  -6.52  -4.37  -229.992088    2      1      
iter:  10  03:15:59  -6.69  -4.37  -229.992094    2      1      
iter:  11  03:21:15  -7.04  -4.60  -229.992116    2      1      
iter:  12  03:26:33  -7.06  -4.64  -229.992104    2      1      
iter:  13  03:31:55  -7.41  -4.80  -229.992094    2      1      

Converged after 13 iterations.

Dipole moment: (-3.488848, -4.823856, -0.436458) |e|*Ang

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

Kinetic:       -352.623836
Potential:     +252.906930
External:        +0.000000
XC:            -111.922172
Entropy (-ST):   -2.029129
Local:          -17.338453
--------------------------
Free energy:   -231.006659
Extrapolated:  -229.992094

Fermi level: -5.88795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24199    0.21596
  0   297     -6.23181    0.21531
  0   298     -6.20585    0.21334
  0   299     -6.18091    0.21095

  1   296     -5.93911    0.27786
  1   297     -5.91735    0.25465
  1   298     -5.89180    0.22650
  1   299     -5.82732    0.15684



Forces in eV/Ang:
  0 Pt    0.03227   -0.01558   -0.07766
  1 Pt    0.02607    0.03416   -0.17249
  2 Pt   -0.02018   -0.00433   -0.07998
  3 Pt    0.00410   -0.01827   -0.09578
  4 Pt   -0.00114   -0.03269   -0.08232
  5 Pt    0.02552    0.00791   -0.09861
  6 Pt    0.02075    0.00492   -0.08182
  7 Pt    0.00756    0.01583   -0.06613
  8 Pt   -0.01104   -0.00577   -0.08633
  9 Pt   -0.08462   -0.01415    0.02274
 10 Pt   -0.00683    0.02872    0.11633
 11 Pt    0.00754    0.01171    0.15113
 12 Pt    0.01131    0.07075    0.00487
 13 Pt   -0.01570    0.04767    0.14327
 14 Pt   -0.08659   -0.02211    0.09216
 15 Pt   -0.04453    0.00720    0.01378
 16 Pt   -0.07528    0.02248    0.05398
 17 Pt    0.03588    0.02734    0.00377
 18 Pt    0.08108   -0.00375   -0.13535
 19 Pt   -0.01158   -0.00849    0.00806
 20 Pt   -0.09407   -0.01302   -0.13194
 21 Pt    0.01149    0.00220    0.00625
 22 Pt   -0.00924    0.00085    0.00891
 23 Pt    0.01212   -0.21933    0.27221
 24 Pt    0.00794    0.00454   -0.03575
 25 Pt   -0.01742    0.00593    0.04278
 26 Pt    0.02871    0.02004    0.02633
 27 Pt    0.16562   -0.07632   -0.05226
 28 Pt   -0.22660   -0.12579   -0.08076
 29 Pt   -0.19580   -0.20726   -0.09247
 30 Pt   -0.00544    0.03859    0.02508
 31 Pt    0.00473    0.11905   -0.06430
 32 Pt   -0.14303    0.04962   -0.04671
 33 Pt    0.00421   -0.04171    0.00192
 34 Pt    0.04855   -0.03391    0.09658
 35 Pt   -0.01813   -0.03631    0.06586
 36 N     0.16801    0.29238    0.14811
 37 O     0.03564   -0.04386    0.12060
 38 C     0.13256    0.13764    0.07590
 39 N     0.04658   -0.00432   -0.01354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.912992    1.773200   18.915726    ( 0.0000,  0.0000,  0.0000)
  37 O      5.254791    1.670561   20.660935    ( 0.0000,  0.0000,  0.0000)
  38 C      6.027032    1.749302   19.764994    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141158    0.830261   17.950069    ( 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  03:59:00  -4.67   +inf  -229.994272    3      1      
iter:   2  04:04:21  -5.10  -3.42  -229.994891    2      1      
iter:   3  04:09:35  -5.96  -3.45  -229.992211    2      1      
iter:   4  04:14:57  -6.22  -4.20  -229.992352    3      1      
iter:   5  04:20:19  -6.31  -4.43  -229.992219    2      1      
iter:   6  04:25:40  -6.42  -4.51  -229.992150    2      1      
iter:   7  04:31:01  -6.91  -4.66  -229.992270    2      1      
iter:   8  04:36:21  -7.65  -4.85  -229.992278    2      1      

Converged after 8 iterations.

Dipole moment: (-3.489284, -4.822590, -0.436151) |e|*Ang

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

Kinetic:       -352.267494
Potential:     +252.575954
External:        +0.000000
XC:            -111.952331
Entropy (-ST):   -2.029162
Local:          -17.333826
--------------------------
Free energy:   -231.006859
Extrapolated:  -229.992278

Fermi level: -5.88721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24126    0.21596
  0   297     -6.23106    0.21531
  0   298     -6.20509    0.21334
  0   299     -6.18024    0.21096

  1   296     -5.93839    0.27788
  1   297     -5.91663    0.25468
  1   298     -5.89107    0.22651
  1   299     -5.82658    0.15684



Forces in eV/Ang:
  0 Pt    0.03207   -0.01560   -0.07413
  1 Pt    0.02680    0.03429   -0.16897
  2 Pt   -0.02081   -0.00382   -0.07640
  3 Pt    0.00454   -0.01855   -0.09225
  4 Pt   -0.00084   -0.03325   -0.07888
  5 Pt    0.02469    0.00761   -0.09506
  6 Pt    0.02098    0.00499   -0.07834
  7 Pt    0.00751    0.01557   -0.06284
  8 Pt   -0.01124   -0.00501   -0.08279
  9 Pt   -0.08370   -0.01459    0.02103
 10 Pt   -0.00629    0.02893    0.11505
 11 Pt    0.00603    0.01168    0.14958
 12 Pt    0.01256    0.06996    0.00325
 13 Pt   -0.01630    0.04673    0.14187
 14 Pt   -0.08729   -0.02211    0.09062
 15 Pt   -0.04434    0.00707    0.01204
 16 Pt   -0.07504    0.02314    0.05239
 17 Pt    0.03552    0.02875    0.00214
 18 Pt    0.07988   -0.00417   -0.13419
 19 Pt   -0.00915   -0.00904    0.00912
 20 Pt   -0.09503   -0.01340   -0.13043
 21 Pt    0.01202    0.00314    0.00725
 22 Pt   -0.00850   -0.00069    0.01084
 23 Pt    0.01067   -0.21935    0.27382
 24 Pt    0.00610    0.00536   -0.03421
 25 Pt   -0.01570    0.00542    0.04348
 26 Pt    0.02913    0.02149    0.02782
 27 Pt    0.16087   -0.06719   -0.05155
 28 Pt   -0.22440   -0.12285   -0.08566
 29 Pt   -0.19250   -0.21110   -0.10800
 30 Pt   -0.00990    0.03479    0.02247
 31 Pt   -0.00241    0.11858   -0.07851
 32 Pt   -0.12781    0.04443   -0.05910
 33 Pt    0.00386   -0.04084   -0.00900
 34 Pt    0.04923   -0.03303    0.08370
 35 Pt   -0.01846   -0.03618    0.05574
 36 N     0.22609    0.28341    0.18081
 37 O     0.04489   -0.00281    0.15845
 38 C     0.18594    0.16749    0.08573
 39 N     0.03764   -0.00309   -0.01011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.918238    1.770724   18.915427    ( 0.0000,  0.0000,  0.0000)
  37 O      5.258040    1.676831   20.659654    ( 0.0000,  0.0000,  0.0000)
  38 C      6.031757    1.751316   19.765436    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141099    0.830564   17.950833    ( 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  05:44:45  -3.64   +inf  -229.993833    3      1      
iter:   2  05:50:07  -4.64  -3.80  -229.993591    2      1      
iter:   3  05:55:21  -5.31  -3.88  -229.993551    2      1      
iter:   4  06:00:43  -5.15  -3.99  -229.993301    3      1      
iter:   5  06:06:05  -5.75  -4.09  -229.993152    2      1      
iter:   6  06:11:26  -5.88  -4.34  -229.993106    3      1      
iter:   7  06:16:46  -6.19  -4.45  -229.993160    3      1      
iter:   8  06:22:02  -6.64  -4.53  -229.993122    2      1      
iter:   9  06:27:23  -6.77  -4.55  -229.993077    2      1      
iter:  10  06:32:45  -7.00  -4.51  -229.993056    2      1      
iter:  11  06:38:06  -7.04  -4.55  -229.993074    2      1      
iter:  12  06:43:20  -7.42  -4.85  -229.993104    2      1      

Converged after 12 iterations.

Dipole moment: (-3.488028, -4.822367, -0.431287) |e|*Ang

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

Kinetic:       -352.512693
Potential:     +252.803100
External:        +0.000000
XC:            -111.926379
Entropy (-ST):   -2.029154
Local:          -17.342556
--------------------------
Free energy:   -231.007681
Extrapolated:  -229.993104

Fermi level: -5.88301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23705    0.21596
  0   297     -6.22691    0.21531
  0   298     -6.20089    0.21334
  0   299     -6.17606    0.21096

  1   296     -5.93417    0.27786
  1   297     -5.91240    0.25465
  1   298     -5.88685    0.22649
  1   299     -5.82232    0.15679



Forces in eV/Ang:
  0 Pt    0.03210   -0.01553   -0.07626
  1 Pt    0.02638    0.03450   -0.17097
  2 Pt   -0.02054   -0.00399   -0.07868
  3 Pt    0.00432   -0.01834   -0.09389
  4 Pt   -0.00091   -0.03313   -0.08096
  5 Pt    0.02516    0.00769   -0.09744
  6 Pt    0.02068    0.00499   -0.07995
  7 Pt    0.00742    0.01566   -0.06472
  8 Pt   -0.01093   -0.00545   -0.08455
  9 Pt   -0.08416   -0.01430    0.02138
 10 Pt   -0.00644    0.02887    0.11656
 11 Pt    0.00650    0.01160    0.15091
 12 Pt    0.01201    0.07029    0.00373
 13 Pt   -0.01622    0.04700    0.14332
 14 Pt   -0.08654   -0.02184    0.09108
 15 Pt   -0.04440    0.00715    0.01232
 16 Pt   -0.07502    0.02291    0.05354
 17 Pt    0.03551    0.02795    0.00285
 18 Pt    0.08071   -0.00490   -0.13650
 19 Pt   -0.00903   -0.00860    0.00893
 20 Pt   -0.09520   -0.01319   -0.13026
 21 Pt    0.01138    0.00285    0.00707
 22 Pt   -0.00852   -0.00115    0.01019
 23 Pt    0.01074   -0.22018    0.27366
 24 Pt    0.00636    0.00586   -0.03486
 25 Pt   -0.01703    0.00594    0.04415
 26 Pt    0.02975    0.02149    0.02741
 27 Pt    0.16577   -0.07598   -0.05631
 28 Pt   -0.21656   -0.12006   -0.07848
 29 Pt   -0.20270   -0.20308   -0.09201
 30 Pt   -0.00532    0.03812    0.02054
 31 Pt    0.00606    0.11509   -0.06468
 32 Pt   -0.13937    0.05073   -0.04925
 33 Pt    0.00370   -0.04201   -0.00463
 34 Pt    0.04898   -0.03464    0.09191
 35 Pt   -0.01847   -0.03518    0.06234
 36 N     0.10666    0.30481    0.17930
 37 O    -0.02414   -0.04055    0.21049
 38 C     0.22610    0.14859   -0.05026
 39 N     0.04501   -0.00945   -0.01857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.918850    1.770134   18.915609    ( 0.0000,  0.0000,  0.0000)
  37 O      5.257738    1.678138   20.660875    ( 0.0000,  0.0000,  0.0000)
  38 C      6.033143    1.751980   19.764362    ( 0.0000,  0.0000,  0.0000)
  39 N      4.141406    0.830707   17.950545    ( 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  07:10:48  -4.50   +inf  -229.996196    3      1      
iter:   2  07:16:10  -5.24  -3.54  -229.995990    3      1      
iter:   3  07:21:18  -5.95  -3.54  -229.994387    2      1      
iter:   4  07:25:56  -5.58  -4.03  -229.993447    3      1      
iter:   5  07:30:36  -5.69  -4.12  -229.993832    2      1      
iter:   6  07:35:15  -6.42  -4.26  -229.993812    2      1      
iter:   7  07:39:53  -6.59  -4.27  -229.993506    2      1      
iter:   8  07:44:33  -6.52  -4.50  -229.993396    2      1      
iter:   9  07:49:12  -7.00  -4.48  -229.993494    2      1      
iter:  10  07:53:49  -6.92  -4.45  -229.993458    2      1      
iter:  11  07:58:26  -6.90  -4.62  -229.993442    2      1      
iter:  12  08:03:03  -7.18  -4.72  -229.993391    2      1      
iter:  13  08:07:34  -7.35  -4.74  -229.993375    2      1      
iter:  14  08:12:05  -7.28  -4.80  -229.993433    2      1      
iter:  15  08:16:36  -7.60  -4.97  -229.993435    2      1      

Converged after 15 iterations.

Dipole moment: (-3.486047, -4.818979, -0.438682) |e|*Ang

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

Kinetic:       -352.575007
Potential:     +252.847015
External:        +0.000000
XC:            -111.899900
Entropy (-ST):   -2.029092
Local:          -17.350998
--------------------------
Free energy:   -231.007981
Extrapolated:  -229.993435

Fermi level: -5.88955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24359    0.21596
  0   297     -6.23355    0.21532
  0   298     -6.20747    0.21334
  0   299     -6.18264    0.21097

  1   296     -5.94073    0.27788
  1   297     -5.91892    0.25463
  1   298     -5.89337    0.22647
  1   299     -5.82882    0.15674



Forces in eV/Ang:
  0 Pt    0.03200   -0.01551   -0.07485
  1 Pt    0.02651    0.03445   -0.16943
  2 Pt   -0.02063   -0.00377   -0.07714
  3 Pt    0.00437   -0.01845   -0.09256
  4 Pt   -0.00072   -0.03329   -0.07941
  5 Pt    0.02492    0.00760   -0.09614
  6 Pt    0.02086    0.00508   -0.07845
  7 Pt    0.00747    0.01561   -0.06316
  8 Pt   -0.01114   -0.00523   -0.08309
  9 Pt   -0.08408   -0.01446    0.02133
 10 Pt   -0.00661    0.02867    0.11614
 11 Pt    0.00659    0.01154    0.15091
 12 Pt    0.01201    0.07040    0.00397
 13 Pt   -0.01625    0.04702    0.14313
 14 Pt   -0.08660   -0.02188    0.09127
 15 Pt   -0.04428    0.00718    0.01260
 16 Pt   -0.07505    0.02299    0.05360
 17 Pt    0.03557    0.02796    0.00303
 18 Pt    0.08107   -0.00518   -0.13626
 19 Pt   -0.00910   -0.00863    0.01017
 20 Pt   -0.09500   -0.01294   -0.12838
 21 Pt    0.01159    0.00299    0.00817
 22 Pt   -0.00870   -0.00105    0.01166
 23 Pt    0.01035   -0.22036    0.27564
 24 Pt    0.00625    0.00552   -0.03376
 25 Pt   -0.01665    0.00584    0.04508
 26 Pt    0.02942    0.02141    0.02832
 27 Pt    0.16346   -0.07159   -0.05315
 28 Pt   -0.21574   -0.11873   -0.07746
 29 Pt   -0.19918   -0.20798   -0.10173
 30 Pt   -0.00774    0.03643    0.02239
 31 Pt    0.00199    0.11789   -0.06893
 32 Pt   -0.12550    0.04650   -0.05865
 33 Pt    0.00362   -0.04175   -0.00574
 34 Pt    0.04907   -0.03396    0.08876
 35 Pt   -0.01865   -0.03526    0.06014
 36 N     0.19421    0.30659    0.10877
 37 O     0.12542   -0.00942    0.04944
 38 C     0.04436    0.14031    0.19783
 39 N     0.03591   -0.01146   -0.01075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.921443    1.768635   18.915252    ( 0.0000,  0.0000,  0.0000)
  37 O      5.259320    1.682712   20.661831    ( 0.0000,  0.0000,  0.0000)
  38 C      6.034875    1.753901   19.764547    ( 0.0000,  0.0000,  0.0000)
  39 N      4.142182    0.830997   17.949903    ( 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  08:26:38  -4.03   +inf  -230.004006    3      1      
iter:   2  08:31:17  -4.51  -3.15  -230.004040    3      1      
iter:   3  08:35:56  -5.36  -3.17  -229.994602    2      1      
iter:   4  08:40:34  -5.71  -4.13  -229.994007    3      1      
iter:   5  08:45:13  -6.17  -4.23  -229.994341    2      1      
iter:   6  08:49:52  -6.30  -4.37  -229.994406    2      1      
iter:   7  08:54:31  -6.32  -4.35  -229.994046    2      1      
iter:   8  08:59:09  -6.89  -4.60  -229.994040    2      1      
iter:   9  09:03:48  -6.98  -4.60  -229.994110    2      1      
iter:  10  09:08:27  -6.97  -4.77  -229.994054    2      1      
iter:  11  09:13:05  -7.82  -4.90  -229.994082    2      1      

Converged after 11 iterations.

Dipole moment: (-3.485233, -4.817679, -0.438203) |e|*Ang

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

Kinetic:       -352.752758
Potential:     +252.994130
External:        +0.000000
XC:            -111.869286
Entropy (-ST):   -2.029066
Local:          -17.351635
--------------------------
Free energy:   -231.008614
Extrapolated:  -229.994082

Fermi level: -5.88894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24300    0.21596
  0   297     -6.23291    0.21532
  0   298     -6.20687    0.21334
  0   299     -6.18209    0.21097

  1   296     -5.94018    0.27793
  1   297     -5.91830    0.25461
  1   298     -5.89274    0.22644
  1   299     -5.82826    0.15679



Forces in eV/Ang:
  0 Pt    0.03216   -0.01585   -0.07401
  1 Pt    0.02617    0.03443   -0.16854
  2 Pt   -0.02057   -0.00436   -0.07568
  3 Pt    0.00464   -0.01825   -0.09208
  4 Pt   -0.00132   -0.03298   -0.07819
  5 Pt    0.02529    0.00783   -0.09430
  6 Pt    0.02081    0.00502   -0.07815
  7 Pt    0.00722    0.01592   -0.06231
  8 Pt   -0.01084   -0.00528   -0.08241
  9 Pt   -0.08436   -0.01405    0.02022
 10 Pt   -0.00626    0.02886    0.11554
 11 Pt    0.00650    0.01173    0.14998
 12 Pt    0.01215    0.07009    0.00262
 13 Pt   -0.01594    0.04689    0.14251
 14 Pt   -0.08698   -0.02205    0.09034
 15 Pt   -0.04413    0.00725    0.01127
 16 Pt   -0.07501    0.02253    0.05279
 17 Pt    0.03549    0.02827    0.00176
 18 Pt    0.08111   -0.00530   -0.13709
 19 Pt   -0.00940   -0.00868    0.00970
 20 Pt   -0.09438   -0.01268   -0.12910
 21 Pt    0.01108    0.00258    0.00771
 22 Pt   -0.00807   -0.00142    0.01126
 23 Pt    0.01000   -0.22069    0.27574
 24 Pt    0.00603    0.00630   -0.03378
 25 Pt   -0.01652    0.00609    0.04536
 26 Pt    0.02939    0.02141    0.02787
 27 Pt    0.16267   -0.07258   -0.05161
 28 Pt   -0.21520   -0.11890   -0.07600
 29 Pt   -0.18999   -0.21027   -0.09898
 30 Pt   -0.00695    0.03688    0.02252
 31 Pt    0.00591    0.12542   -0.06897
 32 Pt   -0.12774    0.04991   -0.06297
 33 Pt    0.00322   -0.04132   -0.00403
 34 Pt    0.05005   -0.03580    0.09141
 35 Pt   -0.01939   -0.03525    0.06144
 36 N     0.13985    0.30539    0.15049
 37 O     0.17249    0.05293    0.01674
 38 C     0.05792    0.14853    0.20892
 39 N     0.04169   -0.01240   -0.00759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.925624    1.766358   18.915407    ( 0.0000,  0.0000,  0.0000)
  37 O      5.263267    1.691026   20.661199    ( 0.0000,  0.0000,  0.0000)
  38 C      6.039744    1.756822   19.764688    ( 0.0000,  0.0000,  0.0000)
  39 N      4.142782    0.831256   17.950007    ( 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  09:46:08  -3.53   +inf  -229.996949    3      1      
iter:   2  09:50:47  -4.51  -3.51  -229.997559    2      1      
iter:   3  09:55:26  -5.23  -3.51  -229.995919    2      1      
iter:   4  10:00:04  -5.29  -3.99  -229.996043    3      1      
iter:   5  10:04:43  -5.63  -4.17  -229.995877    3      1      
iter:   6  10:09:21  -5.99  -4.23  -229.995681    2      1      
iter:   7  10:13:59  -6.30  -4.37  -229.995819    3      1      
iter:   8  10:18:37  -6.77  -4.47  -229.995818    2      1      
iter:   9  10:23:16  -6.45  -4.46  -229.995763    2      1      
iter:  10  10:27:55  -6.84  -4.43  -229.995708    2      1      
iter:  11  10:32:33  -7.03  -4.58  -229.995704    2      1      
iter:  12  10:37:09  -7.28  -4.72  -229.995757    2      1      
iter:  13  10:41:46  -7.57  -4.82  -229.995787    2      1      

Converged after 13 iterations.

Dipole moment: (-3.483825, -4.815881, -0.436750) |e|*Ang

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

Kinetic:       -352.737781
Potential:     +252.981050
External:        +0.000000
XC:            -111.883254
Entropy (-ST):   -2.028960
Local:          -17.341322
--------------------------
Free energy:   -231.010267
Extrapolated:  -229.995787

Fermi level: -5.88807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24222    0.21597
  0   297     -6.23206    0.21532
  0   298     -6.20606    0.21335
  0   299     -6.18119    0.21097

  1   296     -5.93915    0.27777
  1   297     -5.91737    0.25455
  1   298     -5.89185    0.22643
  1   299     -5.82747    0.15688



Forces in eV/Ang:
  0 Pt    0.03185   -0.01557   -0.07665
  1 Pt    0.02653    0.03453   -0.17095
  2 Pt   -0.02066   -0.00368   -0.07861
  3 Pt    0.00446   -0.01856   -0.09420
  4 Pt   -0.00049   -0.03352   -0.08097
  5 Pt    0.02474    0.00752   -0.09761
  6 Pt    0.02098    0.00541   -0.07974
  7 Pt    0.00758    0.01556   -0.06490
  8 Pt   -0.01128   -0.00499   -0.08467
  9 Pt   -0.08405   -0.01452    0.02164
 10 Pt   -0.00661    0.02845    0.11638
 11 Pt    0.00644    0.01120    0.15068
 12 Pt    0.01222    0.07038    0.00497
 13 Pt   -0.01638    0.04715    0.14327
 14 Pt   -0.08657   -0.02172    0.09158
 15 Pt   -0.04401    0.00727    0.01361
 16 Pt   -0.07509    0.02327    0.05435
 17 Pt    0.03558    0.02821    0.00395
 18 Pt    0.08334   -0.00630   -0.14057
 19 Pt   -0.01031   -0.00800    0.00787
 20 Pt   -0.09488   -0.01256   -0.13153
 21 Pt    0.01250    0.00310    0.00657
 22 Pt   -0.01013    0.00018    0.00952
 23 Pt    0.01001   -0.22016    0.27418
 24 Pt    0.00690    0.00393   -0.03559
 25 Pt   -0.01797    0.00609    0.04360
 26 Pt    0.02957    0.02062    0.02542
 27 Pt    0.16561   -0.07732   -0.05609
 28 Pt   -0.20846   -0.11496   -0.07116
 29 Pt   -0.19068   -0.21161   -0.09916
 30 Pt   -0.00493    0.03849    0.02043
 31 Pt    0.00605    0.12670   -0.06784
 32 Pt   -0.12677    0.04908   -0.05507
 33 Pt    0.00374   -0.04235   -0.00415
 34 Pt    0.04817   -0.03451    0.09125
 35 Pt   -0.01866   -0.03521    0.06160
 36 N     0.16702    0.31303    0.08453
 37 O     0.16280    0.04812    0.00600
 38 C     0.01120    0.11934    0.20267
 39 N     0.02612   -0.01922   -0.00245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.933111    1.763113   18.915150    ( 0.0000,  0.0000,  0.0000)
  37 O      5.270561    1.706750   20.659643    ( 0.0000,  0.0000,  0.0000)
  38 C      6.048561    1.761827   19.764391    ( 0.0000,  0.0000,  0.0000)
  39 N      4.143608    0.831429   17.950373    ( 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  11:01:34  -3.00   +inf  -230.001646    3      1      
iter:   2  11:06:13  -4.01  -3.34  -230.001017    3      1      
iter:   3  11:10:52  -4.70  -3.38  -229.999732    3      1      
iter:   4  11:15:30  -5.05  -3.74  -229.999980    3      1      
iter:   5  11:20:09  -4.98  -3.90  -229.998833    3      1      
iter:   6  11:24:48  -5.54  -4.01  -229.998795    2      1      
iter:   7  11:29:27  -5.76  -4.02  -229.999043    2      1      
iter:   8  11:34:06  -5.77  -4.18  -229.999120    3      1      
iter:   9  11:38:45  -5.76  -4.13  -229.998853    2      1      
iter:  10  11:43:24  -6.05  -4.42  -229.998884    2      1      
iter:  11  11:48:03  -6.51  -4.40  -229.998864    2      1      
iter:  12  11:52:42  -7.15  -4.48  -229.998877    2      1      
iter:  13  11:57:21  -7.04  -4.56  -229.998856    2      1      
iter:  14  12:01:59  -7.31  -4.69  -229.998853    2      1      
iter:  15  12:06:39  -7.56  -4.75  -229.998852    2      1      

Converged after 15 iterations.

Dipole moment: (-3.482077, -4.814146, -0.434944) |e|*Ang

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

Kinetic:       -352.641971
Potential:     +252.911563
External:        +0.000000
XC:            -111.911783
Entropy (-ST):   -2.029029
Local:          -17.342147
--------------------------
Free energy:   -231.013366
Extrapolated:  -229.998852

Fermi level: -5.88671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24088    0.21597
  0   297     -6.23069    0.21532
  0   298     -6.20462    0.21334
  0   299     -6.17995    0.21098

  1   296     -5.93792    0.27791
  1   297     -5.91592    0.25445
  1   298     -5.89043    0.22636
  1   299     -5.82604    0.15681



Forces in eV/Ang:
  0 Pt    0.03192   -0.01518   -0.07769
  1 Pt    0.02652    0.03484   -0.17195
  2 Pt   -0.02093   -0.00296   -0.07974
  3 Pt    0.00432   -0.01887   -0.09523
  4 Pt    0.00003   -0.03406   -0.08203
  5 Pt    0.02449    0.00754   -0.09857
  6 Pt    0.02107    0.00545   -0.08069
  7 Pt    0.00796    0.01526   -0.06590
  8 Pt   -0.01178   -0.00511   -0.08565
  9 Pt   -0.08433   -0.01425    0.02032
 10 Pt   -0.00639    0.02856    0.11547
 11 Pt    0.00631    0.01196    0.15001
 12 Pt    0.01237    0.06977    0.00393
 13 Pt   -0.01575    0.04669    0.14243
 14 Pt   -0.08719   -0.02206    0.09068
 15 Pt   -0.04321    0.00750    0.01260
 16 Pt   -0.07516    0.02314    0.05377
 17 Pt    0.03509    0.02849    0.00331
 18 Pt    0.08350   -0.00672   -0.14234
 19 Pt   -0.00994   -0.00854    0.00890
 20 Pt   -0.09411   -0.01212   -0.12967
 21 Pt    0.01148    0.00281    0.00681
 22 Pt   -0.00968   -0.00078    0.00965
 23 Pt    0.00956   -0.22195    0.27623
 24 Pt    0.00616    0.00525   -0.03522
 25 Pt   -0.01794    0.00697    0.04479
 26 Pt    0.02965    0.02128    0.02604
 27 Pt    0.16779   -0.07975   -0.05782
 28 Pt   -0.20018   -0.11052   -0.06517
 29 Pt   -0.19009   -0.21167   -0.09803
 30 Pt   -0.00434    0.03897    0.01962
 31 Pt    0.00909    0.12484   -0.06462
 32 Pt   -0.12140    0.05180   -0.06098
 33 Pt    0.00313   -0.04293   -0.00198
 34 Pt    0.04947   -0.03527    0.09326
 35 Pt   -0.02000   -0.03541    0.06354
 36 N     0.21632    0.30178    0.00673
 37 O     0.11337   -0.02422    0.01826
 38 C    -0.05422    0.10243    0.20585
 39 N     0.01867   -0.01982   -0.00846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.940512    1.760812   18.913568    ( 0.0000,  0.0000,  0.0000)
  37 O      5.277132    1.721456   20.658223    ( 0.0000,  0.0000,  0.0000)
  38 C      6.054719    1.766584   19.764696    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144517    0.831361   17.950222    ( 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  12:17:27  -3.07   +inf  -230.004286    3      1      
iter:   2  12:22:06  -4.09  -3.47  -230.003737    3      1      
iter:   3  12:26:45  -4.79  -3.47  -230.002733    2      1      
iter:   4  12:31:23  -4.63  -3.83  -230.001625    3      1      
iter:   5  12:36:02  -5.10  -3.88  -230.000979    2      1      
iter:   6  12:40:41  -5.55  -4.04  -230.000787    2      1      
iter:   7  12:45:19  -5.77  -4.13  -230.001250    3      1      
iter:   8  12:49:58  -5.64  -4.15  -230.000937    3      1      
iter:   9  12:54:37  -6.03  -4.26  -230.000971    2      1      
iter:  10  12:59:15  -6.51  -4.24  -230.000865    2      1      
iter:  11  13:03:54  -6.86  -4.41  -230.000881    2      1      
iter:  12  13:08:33  -6.84  -4.48  -230.000853    2      1      
iter:  13  13:13:09  -7.21  -4.63  -230.000825    2      1      
iter:  14  13:17:46  -7.41  -4.69  -230.000807    2      1      

Converged after 14 iterations.

Dipole moment: (-3.483230, -4.816870, -0.426876) |e|*Ang

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

Kinetic:       -352.605948
Potential:     +252.876933
External:        +0.000000
XC:            -111.914749
Entropy (-ST):   -2.028984
Local:          -17.342552
--------------------------
Free energy:   -231.015299
Extrapolated:  -230.000807

Fermi level: -5.87937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23362    0.21597
  0   297     -6.22315    0.21530
  0   298     -6.19738    0.21335
  0   299     -6.17262    0.21098

  1   296     -5.93060    0.27792
  1   297     -5.90851    0.25437
  1   298     -5.88304    0.22630
  1   299     -5.81877    0.15688



Forces in eV/Ang:
  0 Pt    0.03194   -0.01566   -0.07857
  1 Pt    0.02619    0.03505   -0.17253
  2 Pt   -0.02081   -0.00357   -0.08047
  3 Pt    0.00465   -0.01850   -0.09608
  4 Pt   -0.00041   -0.03366   -0.08278
  5 Pt    0.02471    0.00773   -0.09946
  6 Pt    0.02101    0.00546   -0.08115
  7 Pt    0.00757    0.01543   -0.06672
  8 Pt   -0.01127   -0.00514   -0.08651
  9 Pt   -0.08440   -0.01417    0.02009
 10 Pt   -0.00649    0.02842    0.11602
 11 Pt    0.00646    0.01111    0.15013
 12 Pt    0.01229    0.07019    0.00375
 13 Pt   -0.01625    0.04728    0.14270
 14 Pt   -0.08651   -0.02154    0.09061
 15 Pt   -0.04337    0.00728    0.01242
 16 Pt   -0.07520    0.02329    0.05383
 17 Pt    0.03537    0.02817    0.00321
 18 Pt    0.08462   -0.00757   -0.14429
 19 Pt   -0.01041   -0.00824    0.00818
 20 Pt   -0.09357   -0.01145   -0.12894
 21 Pt    0.01155    0.00275    0.00656
 22 Pt   -0.01014   -0.00047    0.00910
 23 Pt    0.00900   -0.22235    0.27708
 24 Pt    0.00642    0.00495   -0.03560
 25 Pt   -0.01909    0.00727    0.04540
 26 Pt    0.02994    0.02097    0.02481
 27 Pt    0.16883   -0.08365   -0.05562
 28 Pt   -0.19625   -0.10813   -0.06001
 29 Pt   -0.18329   -0.21345   -0.09237
 30 Pt   -0.00166    0.04030    0.01943
 31 Pt    0.01280    0.12487   -0.05894
 32 Pt   -0.12282    0.06196   -0.07800
 33 Pt    0.00285   -0.04287    0.00071
 34 Pt    0.04966   -0.03606    0.09644
 35 Pt   -0.02027   -0.03547    0.06573
 36 N     0.10568    0.25423    0.16332
 37 O    -0.01458   -0.08805    0.14005
 38 C     0.14338    0.13017   -0.00767
 39 N     0.01480   -0.01459    0.00794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.941845    1.760271   18.913619    ( 0.0000,  0.0000,  0.0000)
  37 O      5.277760    1.723763   20.658034    ( 0.0000,  0.0000,  0.0000)
  38 C      6.056008    1.767749   19.764259    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144529    0.831225   17.950327    ( 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  13:32:57  -4.59   +inf  -230.001971    3      1      
iter:   2  13:37:36  -5.59  -4.04  -230.001467    3      1      
iter:   3  13:42:13  -6.27  -4.22  -230.001378    2      1      
iter:   4  13:46:50  -6.58  -4.31  -230.001096    2      1      
iter:   5  13:51:27  -6.55  -4.48  -230.001224    2      1      
iter:   6  13:56:04  -7.53  -4.64  -230.001223    2      1      

Converged after 6 iterations.

Dipole moment: (-3.484438, -4.817002, -0.429339) |e|*Ang

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

Kinetic:       -352.511907
Potential:     +252.790514
External:        +0.000000
XC:            -111.912967
Entropy (-ST):   -2.028837
Local:          -17.352445
--------------------------
Free energy:   -231.015642
Extrapolated:  -230.001223

Fermi level: -5.88082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23519    0.21598
  0   297     -6.22474    0.21531
  0   298     -6.19898    0.21336
  0   299     -6.17405    0.21098

  1   296     -5.93190    0.27777
  1   297     -5.90998    0.25439
  1   298     -5.88450    0.22630
  1   299     -5.82019    0.15685



Forces in eV/Ang:
  0 Pt    0.03181   -0.01536   -0.07350
  1 Pt    0.02668    0.03470   -0.16787
  2 Pt   -0.02116   -0.00310   -0.07579
  3 Pt    0.00449   -0.01861   -0.09101
  4 Pt    0.00009   -0.03382   -0.07834
  5 Pt    0.02428    0.00780   -0.09515
  6 Pt    0.02117    0.00538   -0.07638
  7 Pt    0.00797    0.01512   -0.06220
  8 Pt   -0.01192   -0.00493   -0.08177
  9 Pt   -0.08448   -0.01430    0.02042
 10 Pt   -0.00701    0.02827    0.11582
 11 Pt    0.00694    0.01060    0.15051
 12 Pt    0.01208    0.07040    0.00466
 13 Pt   -0.01660    0.04757    0.14272
 14 Pt   -0.08590   -0.02161    0.09090
 15 Pt   -0.04355    0.00739    0.01331
 16 Pt   -0.07539    0.02363    0.05383
 17 Pt    0.03573    0.02796    0.00392
 18 Pt    0.08350   -0.00738   -0.14160
 19 Pt   -0.00851   -0.00828    0.01037
 20 Pt   -0.09434   -0.01173   -0.12330
 21 Pt    0.01223    0.00335    0.00667
 22 Pt   -0.01036   -0.00128    0.01139
 23 Pt    0.00817   -0.22264    0.28024
 24 Pt    0.00520    0.00483   -0.03475
 25 Pt   -0.01799    0.00640    0.04434
 26 Pt    0.03005    0.02204    0.02810
 27 Pt    0.16348   -0.06688   -0.04595
 28 Pt   -0.19123   -0.10534   -0.06661
 29 Pt   -0.18973   -0.21612   -0.11870
 30 Pt   -0.01410    0.03478    0.02512
 31 Pt    0.00473    0.12047   -0.07148
 32 Pt   -0.09248    0.05809   -0.09536
 33 Pt    0.00463   -0.04343   -0.00734
 34 Pt    0.04980   -0.03577    0.09016
 35 Pt   -0.02221   -0.03821    0.05949
 36 N     0.21254    0.26909    0.21459
 37 O     0.03675    0.05791    0.15674
 38 C     0.16352    0.23866    0.10148
 39 N     0.01158   -0.02169   -0.00287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.960387    1.752614   18.913595    ( 0.0000,  0.0000,  0.0000)
  37 O      5.288662    1.757223   20.655481    ( 0.0000,  0.0000,  0.0000)
  38 C      6.074054    1.782719   19.760245    ( 0.0000,  0.0000,  0.0000)
  39 N      4.145316    0.830062   17.951325    ( 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  14:41:09  -2.34   +inf  -230.015328    3      1      
iter:   2  14:45:47  -3.36  -3.11  -230.016887    3      1      
iter:   3  14:50:24  -4.07  -3.11  -230.008523    3      1      
iter:   4  14:55:02  -4.39  -3.53  -230.006989    2      1      
iter:   5  14:59:40  -4.70  -3.73  -230.006599    2      1      
iter:   6  15:04:17  -4.68  -3.73  -230.005519    3      1      
iter:   7  15:08:55  -4.65  -3.82  -230.005734    3      1      
iter:   8  15:13:32  -5.45  -3.95  -230.005439    2      1      
iter:   9  15:18:09  -5.68  -4.05  -230.005203    2      1      
iter:  10  15:22:46  -5.96  -4.07  -230.005380    2      1      
iter:  11  15:27:23  -6.04  -4.02  -230.005178    2      1      
iter:  12  15:32:01  -6.43  -4.21  -230.005265    2      1      
iter:  13  15:36:38  -6.68  -4.31  -230.005310    2      1      
iter:  14  15:41:16  -6.69  -4.45  -230.005277    2      1      
iter:  15  15:45:53  -7.09  -4.44  -230.005220    2      1      
iter:  16  15:50:30  -7.27  -4.50  -230.005220    2      1      
iter:  17  15:55:07  -7.44  -4.60  -230.005235    2      1      

Converged after 17 iterations.

Dipole moment: (-3.480348, -4.813866, -0.436606) |e|*Ang

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

Kinetic:       -352.910835
Potential:     +253.098296
External:        +0.000000
XC:            -111.826695
Entropy (-ST):   -2.028695
Local:          -17.351653
--------------------------
Free energy:   -231.019582
Extrapolated:  -230.005235

Fermi level: -5.88840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24294    0.21599
  0   297     -6.23249    0.21532
  0   298     -6.20640    0.21335
  0   299     -6.18191    0.21101

  1   296     -5.93963    0.27794
  1   297     -5.91741    0.25424
  1   298     -5.89190    0.22612
  1   299     -5.82772    0.15680



Forces in eV/Ang:
  0 Pt    0.03182   -0.01572   -0.07828
  1 Pt    0.02563    0.03522   -0.17185
  2 Pt   -0.02068   -0.00375   -0.07985
  3 Pt    0.00450   -0.01820   -0.09566
  4 Pt   -0.00042   -0.03351   -0.08236
  5 Pt    0.02514    0.00794   -0.09864
  6 Pt    0.02079    0.00554   -0.08125
  7 Pt    0.00760    0.01542   -0.06660
  8 Pt   -0.01124   -0.00541   -0.08599
  9 Pt   -0.08495   -0.01380    0.01779
 10 Pt   -0.00690    0.02780    0.11464
 11 Pt    0.00695    0.01133    0.14947
 12 Pt    0.01147    0.07053    0.00285
 13 Pt   -0.01540    0.04744    0.14215
 14 Pt   -0.08603   -0.02129    0.08938
 15 Pt   -0.04283    0.00728    0.01147
 16 Pt   -0.07535    0.02316    0.05342
 17 Pt    0.03537    0.02747    0.00283
 18 Pt    0.08739   -0.00961   -0.15093
 19 Pt   -0.00975   -0.00801    0.00962
 20 Pt   -0.09316   -0.01073   -0.12484
 21 Pt    0.01101    0.00307    0.00521
 22 Pt   -0.01088   -0.00118    0.00891
 23 Pt    0.00741   -0.22389    0.27930
 24 Pt    0.00498    0.00523   -0.03538
 25 Pt   -0.01961    0.00830    0.04616
 26 Pt    0.03016    0.02097    0.02428
 27 Pt    0.17251   -0.08275   -0.06447
 28 Pt   -0.18542   -0.10020   -0.06003
 29 Pt   -0.19059   -0.21228   -0.10698
 30 Pt   -0.00710    0.03945    0.01643
 31 Pt    0.01346    0.09999   -0.04938
 32 Pt   -0.08618    0.06124   -0.09017
 33 Pt    0.00303   -0.04503   -0.00656
 34 Pt    0.05031   -0.03650    0.09192
 35 Pt   -0.02306   -0.03969    0.06111
 36 N     0.17968    0.33149   -0.04189
 37 O     0.36433   -0.09666   -0.26624
 38 C    -0.32775    0.03017    0.49406
 39 N     0.00670    0.01757   -0.02394

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.944523    1.759231   18.914082    ( 0.0000,  0.0000,  0.0000)
  37 O      5.279248    1.729205   20.657378    ( 0.0000,  0.0000,  0.0000)
  38 C      6.058699    1.770615   19.763149    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144504    0.830844   17.950513    ( 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  16:44:59  -2.48   +inf  -230.064662    3      1      
iter:   2  16:49:37  -3.35  -2.74  -230.056546    3      1      
iter:   3  16:54:15  -4.10  -2.76  -230.004440    3      1      
iter:   4  16:58:52  -4.62  -3.59  -230.003845    3      1      
iter:   5  17:03:29  -4.72  -3.72  -230.003018    3      1      
iter:   6  17:08:07  -4.83  -3.75  -230.001525    3      1      
iter:   7  17:12:44  -4.99  -3.73  -230.002279    3      1      
iter:   8  17:17:22  -5.55  -3.90  -230.002427    2      1      
iter:   9  17:21:59  -5.92  -3.94  -230.002351    2      1      
iter:  10  17:26:37  -5.81  -3.95  -230.002022    3      1      
iter:  11  17:31:14  -5.93  -4.19  -230.001766    3      1      
iter:  12  17:35:52  -6.57  -4.29  -230.001728    2      1      
iter:  13  17:40:29  -6.33  -4.30  -230.001751    2      1      
iter:  14  17:45:07  -6.26  -4.34  -230.001867    2      1      
iter:  15  17:49:44  -6.81  -4.57  -230.001856    2      1      
iter:  16  17:54:22  -7.20  -4.63  -230.001826    2      1      
iter:  17  17:59:00  -7.02  -4.69  -230.001746    2      1      
iter:  18  18:03:38  -7.08  -4.60  -230.001768    2      1      
iter:  19  18:08:14  -7.44  -4.79  -230.001829    2      1      

Converged after 19 iterations.

Dipole moment: (-3.483086, -4.815842, -0.431828) |e|*Ang

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

Kinetic:       -352.435185
Potential:     +252.707971
External:        +0.000000
XC:            -111.917642
Entropy (-ST):   -2.028902
Local:          -17.342521
--------------------------
Free energy:   -231.016280
Extrapolated:  -230.001829

Fermi level: -5.88332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23764    0.21598
  0   297     -6.22724    0.21531
  0   298     -6.20135    0.21335
  0   299     -6.17667    0.21100

  1   296     -5.93454    0.27792
  1   297     -5.91245    0.25436
  1   298     -5.88694    0.22625
  1   299     -5.82266    0.15682



Forces in eV/Ang:
  0 Pt    0.03176   -0.01556   -0.07474
  1 Pt    0.02668    0.03515   -0.16883
  2 Pt   -0.02124   -0.00264   -0.07652
  3 Pt    0.00483   -0.01902   -0.09200
  4 Pt    0.00024   -0.03434   -0.07898
  5 Pt    0.02382    0.00734   -0.09547
  6 Pt    0.02142    0.00563   -0.07748
  7 Pt    0.00764    0.01523   -0.06285
  8 Pt   -0.01185   -0.00460   -0.08231
  9 Pt   -0.08418   -0.01441    0.01909
 10 Pt   -0.00616    0.02847    0.11499
 11 Pt    0.00589    0.01158    0.14956
 12 Pt    0.01299    0.06966    0.00340
 13 Pt   -0.01606    0.04674    0.14217
 14 Pt   -0.08725   -0.02174    0.09043
 15 Pt   -0.04288    0.00721    0.01195
 16 Pt   -0.07521    0.02339    0.05325
 17 Pt    0.03497    0.02899    0.00292
 18 Pt    0.08548   -0.00855   -0.14476
 19 Pt   -0.00935   -0.00879    0.01121
 20 Pt   -0.09450   -0.01107   -0.12458
 21 Pt    0.01151    0.00258    0.00829
 22 Pt   -0.00962   -0.00103    0.01082
 23 Pt    0.00776   -0.22242    0.27905
 24 Pt    0.00643    0.00531   -0.03410
 25 Pt   -0.01849    0.00723    0.04720
 26 Pt    0.02897    0.02179    0.02653
 27 Pt    0.16245   -0.07562   -0.05583
 28 Pt   -0.19302   -0.10753   -0.07133
 29 Pt   -0.18618   -0.20874   -0.10386
 30 Pt   -0.00493    0.03764    0.01329
 31 Pt    0.01520    0.11520   -0.06277
 32 Pt   -0.10947    0.05247   -0.08893
 33 Pt    0.00327   -0.04239   -0.00904
 34 Pt    0.04952   -0.03782    0.08687
 35 Pt   -0.02089   -0.03411    0.05603
 36 N     0.21394    0.25165    0.11316
 37 O     0.07998   -0.01865    0.04892
 38 C     0.03608    0.18731    0.19988
 39 N     0.02761   -0.00576   -0.00327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.944677    1.759388   18.913823    ( 0.0000,  0.0000,  0.0000)
  37 O      5.279052    1.728659   20.656651    ( 0.0000,  0.0000,  0.0000)
  38 C      6.057833    1.771076   19.763521    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144621    0.830804   17.950566    ( 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  18:36:14  -4.92   +inf  -230.004001    3      1      
iter:   2  18:40:52  -5.38  -3.55  -230.003122    3      1      
iter:   3  18:45:29  -6.19  -3.56  -230.002114    2      1      
iter:   4  18:50:06  -5.84  -4.11  -230.001953    3      1      
iter:   5  18:54:42  -6.15  -4.37  -230.001860    2      1      
iter:   6  18:59:19  -6.44  -4.63  -230.001866    2      1      
iter:   7  19:03:56  -7.06  -4.67  -230.001911    2      1      
iter:   8  19:08:33  -7.34  -4.88  -230.001907    2      1      
iter:   9  19:13:08  -7.47  -4.86  -230.001839    2      1      

Converged after 9 iterations.

Dipole moment: (-3.484068, -4.817279, -0.428411) |e|*Ang

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

Kinetic:       -352.544608
Potential:     +252.807785
External:        +0.000000
XC:            -111.911144
Entropy (-ST):   -2.028969
Local:          -17.339388
--------------------------
Free energy:   -231.016323
Extrapolated:  -230.001839

Fermi level: -5.88061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23481    0.21597
  0   297     -6.22449    0.21531
  0   298     -6.19855    0.21334
  0   299     -6.17390    0.21099

  1   296     -5.93193    0.27802
  1   297     -5.90976    0.25437
  1   298     -5.88425    0.22626
  1   299     -5.81999    0.15685



Forces in eV/Ang:
  0 Pt    0.03211   -0.01590   -0.07728
  1 Pt    0.02557    0.03496   -0.17084
  2 Pt   -0.02039   -0.00474   -0.07792
  3 Pt    0.00456   -0.01776   -0.09521
  4 Pt   -0.00147   -0.03273   -0.08037
  5 Pt    0.02587    0.00810   -0.09676
  6 Pt    0.02058    0.00513   -0.08114
  7 Pt    0.00720    0.01588   -0.06553
  8 Pt   -0.01056   -0.00570   -0.08551
  9 Pt   -0.08478   -0.01338    0.01849
 10 Pt   -0.00583    0.02883    0.11557
 11 Pt    0.00633    0.01181    0.14990
 12 Pt    0.01213    0.06990    0.00203
 13 Pt   -0.01563    0.04638    0.14251
 14 Pt   -0.08683   -0.02204    0.08935
 15 Pt   -0.04373    0.00728    0.01116
 16 Pt   -0.07478    0.02276    0.05270
 17 Pt    0.03545    0.02834    0.00179
 18 Pt    0.08506   -0.00839   -0.14515
 19 Pt   -0.01009   -0.00875    0.01027
 20 Pt   -0.09336   -0.01109   -0.12784
 21 Pt    0.01122    0.00271    0.00844
 22 Pt   -0.00977   -0.00060    0.01107
 23 Pt    0.00818   -0.22238    0.27835
 24 Pt    0.00632    0.00549   -0.03404
 25 Pt   -0.01863    0.00734    0.04777
 26 Pt    0.02920    0.02121    0.02644
 27 Pt    0.16786   -0.07793   -0.05013
 28 Pt   -0.19526   -0.10727   -0.06437
 29 Pt   -0.18684   -0.21617   -0.10747
 30 Pt   -0.00687    0.03825    0.02276
 31 Pt    0.00716    0.11701   -0.06417
 32 Pt   -0.10095    0.05806   -0.08364
 33 Pt    0.00359   -0.04309   -0.00168
 34 Pt    0.04863   -0.03313    0.09338
 35 Pt   -0.02020   -0.03670    0.06298
 36 N     0.18940    0.27370    0.13041
 37 O     0.03317   -0.04569    0.08983
 38 C     0.11542    0.16116    0.08496
 39 N     0.01266   -0.00952   -0.01216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.944445    1.760097   18.913664    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276940    1.726127   20.655139    ( 0.0000,  0.0000,  0.0000)
  38 C      6.055798    1.772372   19.763011    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144624    0.830556   17.950434    ( 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  19:36:02  -4.26   +inf  -230.004712    3      1      
iter:   2  19:40:40  -5.08  -3.63  -230.003013    3      1      
iter:   3  19:45:17  -5.70  -3.71  -230.002304    2      1      
iter:   4  19:49:54  -5.94  -4.09  -230.001700    3      1      
iter:   5  19:54:30  -6.02  -4.35  -230.001778    2      1      
iter:   6  19:59:07  -6.69  -4.58  -230.001772    2      1      
iter:   7  20:03:43  -6.84  -4.58  -230.001718    2      1      
iter:   8  20:08:20  -6.87  -4.78  -230.001710    2      1      
iter:   9  20:12:56  -7.28  -4.73  -230.001716    2      1      
iter:  10  20:17:32  -7.67  -4.87  -230.001723    2      1      

Converged after 10 iterations.

Dipole moment: (-3.485855, -4.818655, -0.425303) |e|*Ang

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

Kinetic:       -352.607411
Potential:     +252.866245
External:        +0.000000
XC:            -111.900351
Entropy (-ST):   -2.028820
Local:          -17.345796
--------------------------
Free energy:   -231.016133
Extrapolated:  -230.001723

Fermi level: -5.87747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23177    0.21598
  0   297     -6.22138    0.21531
  0   298     -6.19558    0.21336
  0   299     -6.17066    0.21098

  1   296     -5.92862    0.27786
  1   297     -5.90659    0.25435
  1   298     -5.88109    0.22624
  1   299     -5.81685    0.15686



Forces in eV/Ang:
  0 Pt    0.03153   -0.01541   -0.07620
  1 Pt    0.02613    0.03507   -0.17021
  2 Pt   -0.02037   -0.00371   -0.07853
  3 Pt    0.00424   -0.01820   -0.09352
  4 Pt   -0.00047   -0.03337   -0.08091
  5 Pt    0.02513    0.00760   -0.09737
  6 Pt    0.02074    0.00547   -0.07904
  7 Pt    0.00747    0.01532   -0.06441
  8 Pt   -0.01100   -0.00553   -0.08398
  9 Pt   -0.08532   -0.01364    0.02032
 10 Pt   -0.00659    0.02819    0.11619
 11 Pt    0.00762    0.01100    0.15078
 12 Pt    0.01108    0.07098    0.00458
 13 Pt   -0.01559    0.04784    0.14344
 14 Pt   -0.08575   -0.02152    0.09151
 15 Pt   -0.04388    0.00739    0.01330
 16 Pt   -0.07520    0.02262    0.05414
 17 Pt    0.03590    0.02706    0.00395
 18 Pt    0.08592   -0.00804   -0.14506
 19 Pt   -0.01093   -0.00767    0.01049
 20 Pt   -0.09319   -0.01097   -0.12540
 21 Pt    0.01159    0.00259    0.00716
 22 Pt   -0.01082   -0.00029    0.01079
 23 Pt    0.00891   -0.22152    0.27770
 24 Pt    0.00642    0.00440   -0.03473
 25 Pt   -0.01918    0.00705    0.04612
 26 Pt    0.02948    0.02008    0.02613
 27 Pt    0.16559   -0.07594   -0.04859
 28 Pt   -0.19669   -0.10745   -0.06502
 29 Pt   -0.18304   -0.21447   -0.10506
 30 Pt   -0.00752    0.03768    0.02283
 31 Pt    0.00829    0.11614   -0.06298
 32 Pt   -0.10192    0.05896   -0.08589
 33 Pt    0.00367   -0.04285   -0.00238
 34 Pt    0.04896   -0.03477    0.09365
 35 Pt   -0.02057   -0.03760    0.06255
 36 N     0.13225    0.28940    0.18099
 37 O    -0.01592   -0.05234    0.13334
 38 C     0.20335    0.15264   -0.02107
 39 N     0.01287   -0.00752   -0.01092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.945632    1.759962   18.914046    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276333    1.727754   20.654033    ( 0.0000,  0.0000,  0.0000)
  38 C      6.056778    1.774730   19.761518    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144794    0.830448   17.950312    ( 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  20:45:21  -4.42   +inf  -230.004801    3      1      
iter:   2  20:49:59  -4.96  -3.39  -230.005395    3      1      
iter:   3  20:54:36  -5.78  -3.41  -230.002249    2      1      
iter:   4  20:59:14  -6.10  -4.20  -230.002286    2      1      
iter:   5  21:03:52  -6.44  -4.53  -230.002194    3      1      
iter:   6  21:08:29  -6.71  -4.52  -230.002101    3      1      
iter:   7  21:13:06  -6.86  -4.62  -230.002211    2      1      
iter:   8  21:17:43  -7.31  -4.68  -230.002197    2      1      
iter:   9  21:22:20  -7.13  -4.74  -230.002108    2      1      
iter:  10  21:26:57  -7.47  -4.83  -230.002096    2      1      

Converged after 10 iterations.

Dipole moment: (-3.484876, -4.817097, -0.428685) |e|*Ang

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

Kinetic:       -352.511451
Potential:     +252.777333
External:        +0.000000
XC:            -111.902395
Entropy (-ST):   -2.028860
Local:          -17.351153
--------------------------
Free energy:   -231.016526
Extrapolated:  -230.002096

Fermi level: -5.88104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23532    0.21597
  0   297     -6.22504    0.21532
  0   298     -6.19899    0.21334
  0   299     -6.17434    0.21099

  1   296     -5.93233    0.27799
  1   297     -5.91018    0.25437
  1   298     -5.88464    0.22622
  1   299     -5.82046    0.15690



Forces in eV/Ang:
  0 Pt    0.03186   -0.01586   -0.07721
  1 Pt    0.02544    0.03506   -0.17064
  2 Pt   -0.02007   -0.00473   -0.07785
  3 Pt    0.00442   -0.01771   -0.09504
  4 Pt   -0.00155   -0.03261   -0.08041
  5 Pt    0.02611    0.00791   -0.09655
  6 Pt    0.02052    0.00522   -0.08108
  7 Pt    0.00696    0.01589   -0.06527
  8 Pt   -0.01029   -0.00592   -0.08511
  9 Pt   -0.08517   -0.01328    0.01821
 10 Pt   -0.00597    0.02857    0.11501
 11 Pt    0.00676    0.01176    0.14931
 12 Pt    0.01160    0.07029    0.00206
 13 Pt   -0.01534    0.04674    0.14223
 14 Pt   -0.08657   -0.02202    0.08921
 15 Pt   -0.04382    0.00731    0.01106
 16 Pt   -0.07480    0.02259    0.05230
 17 Pt    0.03564    0.02787    0.00174
 18 Pt    0.08586   -0.00837   -0.14569
 19 Pt   -0.01063   -0.00826    0.01014
 20 Pt   -0.09344   -0.01117   -0.12818
 21 Pt    0.01136    0.00260    0.00767
 22 Pt   -0.01028   -0.00027    0.01042
 23 Pt    0.00860   -0.22129    0.27675
 24 Pt    0.00660    0.00488   -0.03443
 25 Pt   -0.01871    0.00721    0.04689
 26 Pt    0.02900    0.02045    0.02518
 27 Pt    0.16606   -0.07692   -0.05146
 28 Pt   -0.19899   -0.10878   -0.06647
 29 Pt   -0.18067   -0.21803   -0.10774
 30 Pt   -0.00669    0.03783    0.02115
 31 Pt    0.00677    0.11766   -0.06190
 32 Pt   -0.09773    0.05719   -0.09266
 33 Pt    0.00340   -0.04278   -0.00240
 34 Pt    0.04781   -0.03251    0.09168
 35 Pt   -0.01957   -0.03661    0.06105
 36 N     0.16057    0.28124    0.15294
 37 O     0.05273   -0.00364    0.08375
 38 C     0.09690    0.13421    0.12571
 39 N     0.01381   -0.00308   -0.00965

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.949210    1.759792   18.914992    ( 0.0000,  0.0000,  0.0000)
  37 O      5.275670    1.733689   20.650704    ( 0.0000,  0.0000,  0.0000)
  38 C      6.058114    1.780527   19.759518    ( 0.0000,  0.0000,  0.0000)
  39 N      4.145115    0.830351   17.949818    ( 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  21:54:53  -3.66   +inf  -230.010149    2      1      
iter:   2  21:59:30  -4.45  -3.25  -230.008022    3      1      
iter:   3  22:04:07  -5.20  -3.29  -230.003517    3      1      
iter:   4  22:08:44  -5.56  -4.04  -230.002998    2      1      
iter:   5  22:13:21  -5.95  -4.25  -230.003166    3      1      
iter:   6  22:17:58  -6.23  -4.37  -230.003248    2      1      
iter:   7  22:22:34  -6.12  -4.36  -230.002962    2      1      
iter:   8  22:27:11  -6.51  -4.46  -230.002971    2      1      
iter:   9  22:31:48  -6.56  -4.54  -230.003077    2      1      
iter:  10  22:36:25  -7.10  -4.70  -230.003067    2      1      
iter:  11  22:41:02  -7.03  -4.72  -230.002997    2      1      
iter:  12  22:45:39  -7.62  -4.95  -230.003019    2      1      

Converged after 12 iterations.

Dipole moment: (-3.484122, -4.814446, -0.429255) |e|*Ang

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

Kinetic:       -352.487606
Potential:     +252.752082
External:        +0.000000
XC:            -111.907134
Entropy (-ST):   -2.028691
Local:          -17.346016
--------------------------
Free energy:   -231.017365
Extrapolated:  -230.003019

Fermi level: -5.88127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23551    0.21597
  0   297     -6.22545    0.21533
  0   298     -6.19930    0.21335
  0   299     -6.17454    0.21099

  1   296     -5.93254    0.27797
  1   297     -5.91036    0.25431
  1   298     -5.88481    0.22615
  1   299     -5.82066    0.15686



Forces in eV/Ang:
  0 Pt    0.03183   -0.01592   -0.07696
  1 Pt    0.02576    0.03548   -0.17061
  2 Pt   -0.02045   -0.00408   -0.07807
  3 Pt    0.00506   -0.01805   -0.09465
  4 Pt   -0.00139   -0.03301   -0.08068
  5 Pt    0.02534    0.00761   -0.09679
  6 Pt    0.02094    0.00507   -0.08048
  7 Pt    0.00673    0.01561   -0.06501
  8 Pt   -0.01042   -0.00549   -0.08454
  9 Pt   -0.08467   -0.01362    0.01890
 10 Pt   -0.00610    0.02866    0.11584
 11 Pt    0.00645    0.01167    0.15085
 12 Pt    0.01214    0.07007    0.00279
 13 Pt   -0.01580    0.04667    0.14345
 14 Pt   -0.08663   -0.02188    0.09092
 15 Pt   -0.04332    0.00714    0.01238
 16 Pt   -0.07505    0.02302    0.05320
 17 Pt    0.03547    0.02814    0.00309
 18 Pt    0.08575   -0.00899   -0.14507
 19 Pt   -0.01099   -0.00815    0.00995
 20 Pt   -0.09244   -0.01079   -0.12676
 21 Pt    0.01078    0.00271    0.00886
 22 Pt   -0.00983   -0.00010    0.01095
 23 Pt    0.00828   -0.22111    0.27758
 24 Pt    0.00672    0.00544   -0.03306
 25 Pt   -0.01934    0.00726    0.04770
 26 Pt    0.02902    0.01991    0.02471
 27 Pt    0.16418   -0.07818   -0.05334
 28 Pt   -0.19912   -0.10972   -0.06670
 29 Pt   -0.17389   -0.21649   -0.10507
 30 Pt   -0.00651    0.03890    0.01782
 31 Pt    0.00973    0.11879   -0.06472
 32 Pt   -0.09619    0.05343   -0.09106
 33 Pt    0.00309   -0.04218   -0.00344
 34 Pt    0.04840   -0.03358    0.08996
 35 Pt   -0.02034   -0.03717    0.06062
 36 N     0.17307    0.27234    0.08689
 37 O     0.08340    0.01786    0.05947
 38 C     0.04614    0.06544    0.19529
 39 N     0.01373   -0.00236    0.00298

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.948825    1.760065   18.914659    ( 0.0000,  0.0000,  0.0000)
  37 O      5.275897    1.733358   20.651369    ( 0.0000,  0.0000,  0.0000)
  38 C      6.058450    1.778798   19.759923    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144893    0.830490   17.950085    ( 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  23:13:55  -4.89   +inf  -230.004130    3      1      
iter:   2  23:18:33  -5.53  -3.78  -230.003934    3      1      
iter:   3  23:23:10  -6.13  -3.82  -230.003252    2      1      
iter:   4  23:27:47  -6.37  -4.33  -230.002946    2      1      
iter:   5  23:32:24  -6.60  -4.63  -230.002989    2      1      
iter:   6  23:37:01  -7.15  -4.81  -230.002983    2      1      
iter:   7  23:41:38  -7.38  -4.83  -230.002969    2      1      
iter:   8  23:46:15  -7.92  -4.96  -230.002972    2      1      

Converged after 8 iterations.

Dipole moment: (-3.483148, -4.814934, -0.429621) |e|*Ang

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

Kinetic:       -352.593168
Potential:     +252.849918
External:        +0.000000
XC:            -111.895839
Entropy (-ST):   -2.028679
Local:          -17.349543
--------------------------
Free energy:   -231.017312
Extrapolated:  -230.002972

Fermi level: -5.88161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23595    0.21598
  0   297     -6.22578    0.21533
  0   298     -6.19966    0.21335
  0   299     -6.17490    0.21099

  1   296     -5.93282    0.27790
  1   297     -5.91072    0.25433
  1   298     -5.88517    0.22617
  1   299     -5.82102    0.15688



Forces in eV/Ang:
  0 Pt    0.03192   -0.01595   -0.07687
  1 Pt    0.02610    0.03511   -0.17012
  2 Pt   -0.02088   -0.00375   -0.07766
  3 Pt    0.00491   -0.01847   -0.09440
  4 Pt   -0.00071   -0.03358   -0.07987
  5 Pt    0.02481    0.00761   -0.09686
  6 Pt    0.02112    0.00549   -0.08002
  7 Pt    0.00724    0.01574   -0.06464
  8 Pt   -0.01113   -0.00490   -0.08440
  9 Pt   -0.08366   -0.01430    0.01865
 10 Pt   -0.00619    0.02855    0.11598
 11 Pt    0.00555    0.01174    0.15038
 12 Pt    0.01299    0.06936    0.00308
 13 Pt   -0.01614    0.04636    0.14338
 14 Pt   -0.08719   -0.02166    0.09063
 15 Pt   -0.04268    0.00707    0.01208
 16 Pt   -0.07503    0.02380    0.05277
 17 Pt    0.03481    0.02901    0.00269
 18 Pt    0.08514   -0.00863   -0.14599
 19 Pt   -0.00905   -0.00882    0.00933
 20 Pt   -0.09358   -0.01056   -0.12638
 21 Pt    0.01091    0.00277    0.00765
 22 Pt   -0.00914   -0.00118    0.00987
 23 Pt    0.00725   -0.22175    0.27726
 24 Pt    0.00570    0.00584   -0.03381
 25 Pt   -0.01827    0.00683    0.04589
 26 Pt    0.02884    0.02148    0.02472
 27 Pt    0.16688   -0.07742   -0.05353
 28 Pt   -0.19614   -0.10810   -0.06511
 29 Pt   -0.18290   -0.21753   -0.11416
 30 Pt   -0.00737    0.03785    0.02259
 31 Pt    0.00984    0.11766   -0.05858
 32 Pt   -0.09459    0.05853   -0.08309
 33 Pt    0.00380   -0.04327   -0.00253
 34 Pt    0.04891   -0.03558    0.09502
 35 Pt   -0.02118   -0.03689    0.06291
 36 N     0.17820    0.25648    0.10722
 37 O     0.09937    0.00496    0.06796
 38 C     0.06092    0.07194    0.19687
 39 N     0.00543    0.00090    0.00305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.950359    1.760815   18.914274    ( 0.0000,  0.0000,  0.0000)
  37 O      5.275835    1.735504   20.650166    ( 0.0000,  0.0000,  0.0000)
  38 C      6.059966    1.778167   19.759492    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144347    0.830780   17.950656    ( 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  00:14:07  -4.50   +inf  -230.003866    2      1      
iter:   2  00:18:45  -5.29  -3.80  -230.003483    2      1      
iter:   3  00:23:23  -5.90  -3.83  -230.003285    2      1      
iter:   4  00:28:02  -6.08  -4.29  -230.003267    2      1      
iter:   5  00:32:40  -6.56  -4.57  -230.003237    2      1      
iter:   6  00:37:19  -6.95  -4.76  -230.003228    2      1      
iter:   7  00:41:57  -6.95  -4.83  -230.003270    2      1      
iter:   8  00:46:35  -7.22  -4.91  -230.003248    2      1      
iter:   9  00:51:13  -7.67  -4.90  -230.003209    2      1      

Converged after 9 iterations.

Dipole moment: (-3.482630, -4.814508, -0.429773) |e|*Ang

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

Kinetic:       -352.610668
Potential:     +252.858783
External:        +0.000000
XC:            -111.888403
Entropy (-ST):   -2.028779
Local:          -17.348531
--------------------------
Free energy:   -231.017598
Extrapolated:  -230.003209

Fermi level: -5.88184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23609    0.21597
  0   297     -6.22588    0.21532
  0   298     -6.19983    0.21335
  0   299     -6.17509    0.21098

  1   296     -5.93309    0.27795
  1   297     -5.91089    0.25428
  1   298     -5.88535    0.22613
  1   299     -5.82122    0.15685



Forces in eV/Ang:
  0 Pt    0.03193   -0.01573   -0.07690
  1 Pt    0.02654    0.03506   -0.17150
  2 Pt   -0.02131   -0.00297   -0.07885
  3 Pt    0.00497   -0.01874   -0.09437
  4 Pt    0.00000   -0.03395   -0.08182
  5 Pt    0.02398    0.00780   -0.09799
  6 Pt    0.02138    0.00536   -0.07969
  7 Pt    0.00767    0.01515   -0.06573
  8 Pt   -0.01182   -0.00474   -0.08471
  9 Pt   -0.08437   -0.01417    0.01909
 10 Pt   -0.00630    0.02817    0.11555
 11 Pt    0.00620    0.01112    0.15029
 12 Pt    0.01229    0.07007    0.00363
 13 Pt   -0.01602    0.04682    0.14269
 14 Pt   -0.08662   -0.02152    0.09049
 15 Pt   -0.04328    0.00741    0.01254
 16 Pt   -0.07499    0.02358    0.05260
 17 Pt    0.03528    0.02857    0.00346
 18 Pt    0.08581   -0.00849   -0.14472
 19 Pt   -0.00989   -0.00834    0.01043
 20 Pt   -0.09364   -0.01050   -0.12438
 21 Pt    0.01116    0.00244    0.00830
 22 Pt   -0.00982   -0.00056    0.01097
 23 Pt    0.00767   -0.22162    0.27931
 24 Pt    0.00650    0.00502   -0.03486
 25 Pt   -0.01884    0.00700    0.04711
 26 Pt    0.02866    0.02105    0.02505
 27 Pt    0.16497   -0.07708   -0.05100
 28 Pt   -0.19396   -0.10902   -0.06732
 29 Pt   -0.19030   -0.20944   -0.10340
 30 Pt   -0.00804    0.03886    0.01818
 31 Pt    0.01324    0.11465   -0.06155
 32 Pt   -0.09618    0.05935   -0.09877
 33 Pt    0.00432   -0.04318   -0.00366
 34 Pt    0.04916   -0.03579    0.09258
 35 Pt   -0.02204   -0.03713    0.06117
 36 N     0.17540    0.24328    0.11620
 37 O     0.11951    0.02576    0.02804
 38 C     0.01592    0.11905    0.21669
 39 N     0.02330   -0.00705   -0.00958

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.954632    1.762079   18.913921    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276117    1.742702   20.646420    ( 0.0000,  0.0000,  0.0000)
  38 C      6.062882    1.780183   19.758165    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144065    0.831101   17.951248    ( 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  01:19:10  -3.66   +inf  -230.005108    3      1      
iter:   2  01:23:48  -4.63  -3.86  -230.004994    2      1      
iter:   3  01:28:25  -5.28  -3.89  -230.004630    2      1      
iter:   4  01:33:02  -5.37  -4.06  -230.004022    2      1      
iter:   5  01:37:40  -5.68  -4.23  -230.004223    3      1      
iter:   6  01:42:17  -6.22  -4.33  -230.004331    2      1      
iter:   7  01:46:54  -6.44  -4.38  -230.004297    2      1      
iter:   8  01:51:32  -6.48  -4.54  -230.004349    2      1      
iter:   9  01:56:09  -6.59  -4.65  -230.004249    2      1      
iter:  10  02:00:46  -6.95  -4.63  -230.004251    2      1      
iter:  11  02:05:24  -7.67  -4.72  -230.004260    2      1      

Converged after 11 iterations.

Dipole moment: (-3.481935, -4.813963, -0.427604) |e|*Ang

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

Kinetic:       -352.632143
Potential:     +252.874009
External:        +0.000000
XC:            -111.886258
Entropy (-ST):   -2.028727
Local:          -17.345504
--------------------------
Free energy:   -231.018623
Extrapolated:  -230.004260

Fermi level: -5.87976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23413    0.21598
  0   297     -6.22389    0.21533
  0   298     -6.19787    0.21336
  0   299     -6.17289    0.21097

  1   296     -5.93098    0.27792
  1   297     -5.90883    0.25429
  1   298     -5.88330    0.22615
  1   299     -5.81907    0.15678



Forces in eV/Ang:
  0 Pt    0.03135   -0.01647   -0.07817
  1 Pt    0.02629    0.03489   -0.17120
  2 Pt   -0.02058   -0.00470   -0.07927
  3 Pt    0.00499   -0.01783   -0.09537
  4 Pt   -0.00095   -0.03351   -0.08063
  5 Pt    0.02504    0.00740   -0.09706
  6 Pt    0.02058    0.00601   -0.08206
  7 Pt    0.00681    0.01604   -0.06554
  8 Pt   -0.01019   -0.00452   -0.08592
  9 Pt   -0.08435   -0.01450    0.02014
 10 Pt   -0.00540    0.02844    0.11721
 11 Pt    0.00516    0.01212    0.15209
 12 Pt    0.01343    0.06969    0.00367
 13 Pt   -0.01548    0.04590    0.14509
 14 Pt   -0.08818   -0.02150    0.09194
 15 Pt   -0.04291    0.00727    0.01287
 16 Pt   -0.07466    0.02332    0.05399
 17 Pt    0.03461    0.02944    0.00363
 18 Pt    0.08503   -0.00939   -0.14594
 19 Pt   -0.00919   -0.00978    0.01148
 20 Pt   -0.09314   -0.01005   -0.12515
 21 Pt    0.01049    0.00278    0.00954
 22 Pt   -0.00908   -0.00125    0.01135
 23 Pt    0.00737   -0.22192    0.27733
 24 Pt    0.00674    0.00613   -0.03390
 25 Pt   -0.01813    0.00793    0.04865
 26 Pt    0.02755    0.02149    0.02511
 27 Pt    0.16452   -0.08071   -0.05070
 28 Pt   -0.19109   -0.10731   -0.06480
 29 Pt   -0.19444   -0.20695   -0.09606
 30 Pt   -0.00278    0.03948    0.01500
 31 Pt    0.01166    0.11240   -0.06257
 32 Pt   -0.09716    0.06013   -0.11709
 33 Pt    0.00315   -0.04246   -0.00015
 34 Pt    0.04734   -0.03272    0.08925
 35 Pt   -0.01957   -0.03287    0.06127
 36 N     0.13883    0.20938    0.13709
 37 O     0.11677    0.01425    0.05266
 38 C     0.01956    0.12368    0.19099
 39 N     0.02902   -0.01411   -0.01739

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.959173    1.763427   18.914253    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276514    1.751720   20.642188    ( 0.0000,  0.0000,  0.0000)
  38 C      6.065595    1.783378   19.757106    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144108    0.831340   17.951626    ( 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  02:46:46  -3.50   +inf  -230.010882    3      1      
iter:   2  02:51:24  -4.36  -3.23  -230.011418    2      1      
iter:   3  02:56:02  -5.10  -3.28  -230.005970    3      1      
iter:   4  03:00:39  -5.25  -3.87  -230.005820    3      1      
iter:   5  03:05:16  -5.44  -4.10  -230.005457    3      1      
iter:   6  03:09:53  -5.81  -4.15  -230.005258    2      1      
iter:   7  03:14:30  -6.16  -4.25  -230.005511    3      1      
iter:   8  03:19:07  -6.68  -4.38  -230.005539    2      1      
iter:   9  03:23:44  -6.57  -4.42  -230.005508    2      1      
iter:  10  03:28:22  -6.90  -4.43  -230.005430    2      1      
iter:  11  03:33:00  -6.68  -4.48  -230.005338    2      1      
iter:  12  03:37:37  -7.00  -4.70  -230.005354    2      1      
iter:  13  03:42:13  -7.04  -4.76  -230.005460    2      1      
iter:  14  03:46:49  -7.28  -4.92  -230.005419    2      1      
iter:  15  03:51:24  -8.02  -5.00  -230.005407    2      1      

Converged after 15 iterations.

Dipole moment: (-3.481346, -4.813360, -0.424065) |e|*Ang

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

Kinetic:       -352.616596
Potential:     +252.865404
External:        +0.000000
XC:            -111.896086
Entropy (-ST):   -2.028718
Local:          -17.343771
--------------------------
Free energy:   -231.019766
Extrapolated:  -230.005407

Fermi level: -5.87664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23111    0.21599
  0   297     -6.22073    0.21532
  0   298     -6.19470    0.21336
  0   299     -6.16983    0.21098

  1   296     -5.92785    0.27791
  1   297     -5.90562    0.25420
  1   298     -5.88012    0.22609
  1   299     -5.81599    0.15682



Forces in eV/Ang:
  0 Pt    0.03186   -0.01567   -0.07750
  1 Pt    0.02598    0.03512   -0.17136
  2 Pt   -0.02092   -0.00353   -0.07883
  3 Pt    0.00469   -0.01859   -0.09480
  4 Pt   -0.00039   -0.03391   -0.08133
  5 Pt    0.02485    0.00763   -0.09760
  6 Pt    0.02101    0.00562   -0.08032
  7 Pt    0.00747    0.01562   -0.06553
  8 Pt   -0.01125   -0.00498   -0.08504
  9 Pt   -0.08472   -0.01405    0.01897
 10 Pt   -0.00617    0.02811    0.11634
 11 Pt    0.00616    0.01144    0.15058
 12 Pt    0.01226    0.06998    0.00383
 13 Pt   -0.01556    0.04675    0.14363
 14 Pt   -0.08690   -0.02149    0.09062
 15 Pt   -0.04299    0.00757    0.01223
 16 Pt   -0.07499    0.02344    0.05257
 17 Pt    0.03501    0.02853    0.00369
 18 Pt    0.08617   -0.00911   -0.14808
 19 Pt   -0.00970   -0.00853    0.00905
 20 Pt   -0.09317   -0.01007   -0.12436
 21 Pt    0.01092    0.00247    0.00695
 22 Pt   -0.00969   -0.00128    0.00982
 23 Pt    0.00705   -0.22138    0.27717
 24 Pt    0.00596    0.00542   -0.03566
 25 Pt   -0.01832    0.00763    0.04665
 26 Pt    0.02833    0.02098    0.02309
 27 Pt    0.16295   -0.08031   -0.04896
 28 Pt   -0.18761   -0.10536   -0.06048
 29 Pt   -0.19471   -0.20453   -0.09360
 30 Pt   -0.00404    0.03994    0.01700
 31 Pt    0.01278    0.11259   -0.05986
 32 Pt   -0.09362    0.06267   -0.12105
 33 Pt    0.00317   -0.04233    0.00011
 34 Pt    0.04845   -0.03492    0.09277
 35 Pt   -0.02088   -0.03455    0.06289
 36 N     0.12279    0.19930    0.15029
 37 O     0.09849   -0.02477    0.12850
 38 C     0.07623    0.13397    0.10995
 39 N     0.03067   -0.01791   -0.02003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963901    1.764753   18.915721    ( 0.0000,  0.0000,  0.0000)
  37 O      5.275927    1.762123   20.637592    ( 0.0000,  0.0000,  0.0000)
  38 C      6.067424    1.789542   19.755261    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144549    0.831298   17.951489    ( 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  04:10:34  -3.38   +inf  -230.007401    3      1      
iter:   2  04:15:13  -4.39  -3.62  -230.007277    3      1      
iter:   3  04:19:51  -5.09  -3.64  -230.006947    2      1      
iter:   4  04:24:29  -5.34  -4.04  -230.007145    3      1      
iter:   5  04:29:07  -5.46  -4.10  -230.006740    3      1      
iter:   6  04:33:45  -5.93  -4.21  -230.006621    2      1      
iter:   7  04:38:23  -6.11  -4.28  -230.006739    2      1      
iter:   8  04:43:01  -6.03  -4.35  -230.006709    2      1      
iter:   9  04:47:38  -6.35  -4.47  -230.006742    2      1      
iter:  10  04:52:16  -6.82  -4.52  -230.006737    2      1      
iter:  11  04:56:54  -7.27  -4.56  -230.006691    2      1      
iter:  12  05:01:31  -7.31  -4.68  -230.006614    2      1      
iter:  13  05:06:09  -7.40  -4.79  -230.006625    2      1      

Converged after 13 iterations.

Dipole moment: (-3.481136, -4.811915, -0.422829) |e|*Ang

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

Kinetic:       -352.531612
Potential:     +252.793222
External:        +0.000000
XC:            -111.910259
Entropy (-ST):   -2.028710
Local:          -17.343620
--------------------------
Free energy:   -231.020980
Extrapolated:  -230.006625

Fermi level: -5.87560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23003    0.21598
  0   297     -6.21977    0.21533
  0   298     -6.19366    0.21336
  0   299     -6.16876    0.21097

  1   296     -5.92688    0.27799
  1   297     -5.90450    0.25412
  1   298     -5.87900    0.22601
  1   299     -5.81489    0.15677



Forces in eV/Ang:
  0 Pt    0.03198   -0.01560   -0.07833
  1 Pt    0.02554    0.03554   -0.17193
  2 Pt   -0.02063   -0.00391   -0.07975
  3 Pt    0.00493   -0.01802   -0.09523
  4 Pt   -0.00116   -0.03324   -0.08191
  5 Pt    0.02551    0.00788   -0.09858
  6 Pt    0.02085    0.00495   -0.08085
  7 Pt    0.00696    0.01544   -0.06621
  8 Pt   -0.01055   -0.00573   -0.08577
  9 Pt   -0.08478   -0.01290    0.01918
 10 Pt   -0.00728    0.02885    0.11657
 11 Pt    0.00722    0.01158    0.15086
 12 Pt    0.01144    0.07030    0.00410
 13 Pt   -0.01614    0.04734    0.14402
 14 Pt   -0.08549   -0.02146    0.09095
 15 Pt   -0.04319    0.00686    0.01266
 16 Pt   -0.07524    0.02301    0.05266
 17 Pt    0.03552    0.02683    0.00407
 18 Pt    0.08780   -0.00931   -0.14795
 19 Pt   -0.01105   -0.00724    0.00932
 20 Pt   -0.09287   -0.00915   -0.12273
 21 Pt    0.01146    0.00171    0.00761
 22 Pt   -0.01085   -0.00106    0.01047
 23 Pt    0.00713   -0.22050    0.27743
 24 Pt    0.00678    0.00436   -0.03423
 25 Pt   -0.01899    0.00800    0.04799
 26 Pt    0.02776    0.01984    0.02297
 27 Pt    0.16031   -0.07987   -0.04648
 28 Pt   -0.18702   -0.10406   -0.05829
 29 Pt   -0.18742   -0.20467   -0.09149
 30 Pt   -0.00331    0.04013    0.01615
 31 Pt    0.01181    0.11311   -0.06075
 32 Pt   -0.08755    0.05701   -0.12112
 33 Pt    0.00284   -0.04200    0.00072
 34 Pt    0.04765   -0.03380    0.09123
 35 Pt   -0.02043   -0.03476    0.06303
 36 N     0.13674    0.20663    0.11935
 37 O     0.10532   -0.04035    0.15228
 38 C     0.08916    0.12329    0.11070
 39 N     0.02757   -0.01597   -0.01156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963228    1.764476   18.916056    ( 0.0000,  0.0000,  0.0000)
  37 O      5.275942    1.761815   20.638548    ( 0.0000,  0.0000,  0.0000)
  38 C      6.066580    1.790086   19.755566    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144625    0.831122   17.951257    ( 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  05:34:09  -4.94   +inf  -230.010577    3      1      
iter:   2  05:38:49  -5.10  -3.40  -230.010331    3      1      
iter:   3  05:43:30  -5.93  -3.43  -230.007054    2      1      
iter:   4  05:48:09  -6.29  -4.25  -230.006650    3      1      
iter:   5  05:52:47  -6.84  -4.64  -230.006775    2      1      
iter:   6  05:57:26  -7.26  -4.79  -230.006762    2      1      
iter:   7  06:02:02  -7.28  -4.83  -230.006720    2      1      
iter:   8  06:06:39  -7.99  -5.13  -230.006721    2      1      

Converged after 8 iterations.

Dipole moment: (-3.481584, -4.812498, -0.423104) |e|*Ang

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

Kinetic:       -352.505405
Potential:     +252.769282
External:        +0.000000
XC:            -111.909183
Entropy (-ST):   -2.028655
Local:          -17.347087
--------------------------
Free energy:   -231.021048
Extrapolated:  -230.006721

Fermi level: -5.87560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23008    0.21599
  0   297     -6.21980    0.21533
  0   298     -6.19371    0.21336
  0   299     -6.16877    0.21098

  1   296     -5.92682    0.27792
  1   297     -5.90454    0.25415
  1   298     -5.87903    0.22603
  1   299     -5.81495    0.15682



Forces in eV/Ang:
  0 Pt    0.03176   -0.01575   -0.07687
  1 Pt    0.02592    0.03512   -0.17046
  2 Pt   -0.02089   -0.00357   -0.07807
  3 Pt    0.00478   -0.01840   -0.09392
  4 Pt   -0.00045   -0.03375   -0.08029
  5 Pt    0.02487    0.00768   -0.09715
  6 Pt    0.02109    0.00555   -0.07955
  7 Pt    0.00731    0.01553   -0.06477
  8 Pt   -0.01112   -0.00507   -0.08438
  9 Pt   -0.08446   -0.01389    0.01841
 10 Pt   -0.00649    0.02832    0.11602
 11 Pt    0.00628    0.01157    0.15051
 12 Pt    0.01224    0.06995    0.00342
 13 Pt   -0.01580    0.04679    0.14360
 14 Pt   -0.08659   -0.02131    0.09046
 15 Pt   -0.04275    0.00727    0.01218
 16 Pt   -0.07505    0.02342    0.05224
 17 Pt    0.03492    0.02819    0.00355
 18 Pt    0.08610   -0.00988   -0.14702
 19 Pt   -0.00955   -0.00843    0.00944
 20 Pt   -0.09230   -0.00976   -0.12242
 21 Pt    0.01089    0.00300    0.00756
 22 Pt   -0.00991   -0.00118    0.01063
 23 Pt    0.00665   -0.22093    0.27785
 24 Pt    0.00587    0.00539   -0.03357
 25 Pt   -0.01869    0.00754    0.04740
 26 Pt    0.02821    0.02060    0.02327
 27 Pt    0.16452   -0.07670   -0.05095
 28 Pt   -0.18749   -0.10319   -0.06102
 29 Pt   -0.19330   -0.20795   -0.10932
 30 Pt   -0.00902    0.03845    0.02118
 31 Pt    0.01181    0.11384   -0.05617
 32 Pt   -0.08094    0.06393   -0.11334
 33 Pt    0.00369   -0.04342   -0.00270
 34 Pt    0.04904   -0.03675    0.09475
 35 Pt   -0.02227   -0.03869    0.06315
 36 N     0.14696    0.25301    0.12694
 37 O     0.10846   -0.01814    0.16559
 38 C     0.11546    0.16594    0.08761
 39 N     0.02434   -0.01778   -0.02118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.958821    1.761476   18.924442    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276213    1.776406   20.650493    ( 0.0000,  0.0000,  0.0000)
  38 C      6.053965    1.812711   19.757721    ( 0.0000,  0.0000,  0.0000)
  39 N      4.146394    0.827405   17.946404    ( 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  06:20:49  -2.61   +inf  -230.013060    3      1      
iter:   2  06:25:27  -3.51  -3.35  -230.012794    3      1      
iter:   3  06:30:05  -4.09  -3.35  -230.010709    2      1      
iter:   4  06:34:43  -4.36  -3.56  -230.007937    3      1      
iter:   5  06:39:21  -4.72  -3.73  -230.007997    2      1      
iter:   6  06:43:58  -5.13  -3.83  -230.008259    2      1      
iter:   7  06:48:35  -4.93  -3.83  -230.007168    3      1      
iter:   8  06:53:12  -5.48  -3.91  -230.007117    2      1      
iter:   9  06:57:48  -5.73  -3.94  -230.007137    3      1      
iter:  10  07:02:25  -5.89  -3.93  -230.007064    2      1      
iter:  11  07:07:02  -5.87  -4.15  -230.006914    2      1      
iter:  12  07:11:39  -6.43  -4.34  -230.006962    2      1      
iter:  13  07:16:17  -6.79  -4.37  -230.006983    2      1      
iter:  14  07:20:54  -6.58  -4.43  -230.006960    2      1      
iter:  15  07:25:30  -6.96  -4.50  -230.007030    2      1      
iter:  16  07:30:07  -7.44  -4.54  -230.007021    2      1      

Converged after 16 iterations.

Dipole moment: (-3.490902, -4.816793, -0.424700) |e|*Ang

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

Kinetic:       -352.470272
Potential:     +252.703663
External:        +0.000000
XC:            -111.879686
Entropy (-ST):   -2.028154
Local:          -17.346650
--------------------------
Free energy:   -231.021098
Extrapolated:  -230.007021

Fermi level: -5.87737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23170    0.21598
  0   297     -6.22193    0.21536
  0   298     -6.19552    0.21336
  0   299     -6.17078    0.21100

  1   296     -5.92857    0.27790
  1   297     -5.90652    0.25438
  1   298     -5.88082    0.22605
  1   299     -5.81700    0.15711



Forces in eV/Ang:
  0 Pt    0.03130   -0.01418   -0.07754
  1 Pt    0.02544    0.03517   -0.17142
  2 Pt   -0.01973   -0.00185   -0.07929
  3 Pt    0.00304   -0.01909   -0.09484
  4 Pt    0.00057   -0.03348   -0.08177
  5 Pt    0.02537    0.00730   -0.09770
  6 Pt    0.02144    0.00554   -0.08114
  7 Pt    0.00810    0.01459   -0.06657
  8 Pt   -0.01209   -0.00686   -0.08542
  9 Pt   -0.08531   -0.01314    0.01723
 10 Pt   -0.00595    0.02931    0.11682
 11 Pt    0.00746    0.01405    0.14872
 12 Pt    0.01165    0.06886    0.00316
 13 Pt   -0.01369    0.04553    0.14192
 14 Pt   -0.08814   -0.02365    0.08880
 15 Pt   -0.04194    0.00774    0.01318
 16 Pt   -0.07577    0.02256    0.05197
 17 Pt    0.03520    0.02810    0.00369
 18 Pt    0.08624   -0.01029   -0.14815
 19 Pt   -0.00915   -0.00987    0.01016
 20 Pt   -0.09337   -0.01111   -0.12378
 21 Pt    0.01107    0.00297    0.00740
 22 Pt   -0.01014   -0.00100    0.00972
 23 Pt    0.00744   -0.21880    0.27349
 24 Pt    0.00605    0.00561   -0.03256
 25 Pt   -0.01843    0.00867    0.04561
 26 Pt    0.02766    0.02210    0.02424
 27 Pt    0.16369   -0.07582   -0.06316
 28 Pt   -0.22407   -0.12316   -0.08635
 29 Pt   -0.13807   -0.22597   -0.12899
 30 Pt   -0.00953    0.03825    0.01610
 31 Pt    0.01399    0.11651   -0.05955
 32 Pt   -0.08693    0.02953   -0.02103
 33 Pt    0.00523   -0.04508   -0.00702
 34 Pt    0.04981   -0.03895    0.09050
 35 Pt   -0.02521   -0.04164    0.05708
 36 N     0.02238    0.33346    0.03645
 37 O     0.01557   -0.00417    0.14191
 38 C     0.34504   -0.07373    0.06547
 39 N     0.00449    0.05038    0.05707

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.962487    1.763758   18.917725    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276563    1.766363   20.641628    ( 0.0000,  0.0000,  0.0000)
  38 C      6.064731    1.794648   19.756310    ( 0.0000,  0.0000,  0.0000)
  39 N      4.144925    0.830492   17.950303    ( 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  08:02:42  -2.80   +inf  -230.041060    3      1      
iter:   2  08:07:20  -3.55  -2.88  -230.036167    3      1      
iter:   3  08:12:04  -4.20  -2.89  -230.009232    3      1      
iter:   4  08:16:42  -4.55  -3.58  -230.008764    3      1      
iter:   5  08:21:21  -4.74  -3.80  -230.008624    3      1      
iter:   6  08:25:59  -5.22  -3.79  -230.007646    2      1      
iter:   7  08:30:37  -5.24  -3.91  -230.007870    3      1      
iter:   8  08:35:14  -5.68  -3.99  -230.008041    2      1      
iter:   9  08:39:51  -5.98  -3.95  -230.008047    2      1      
iter:  10  08:44:29  -5.71  -3.97  -230.007729    3      1      
iter:  11  08:49:06  -6.17  -4.26  -230.007581    2      1      
iter:  12  08:53:44  -6.67  -4.33  -230.007552    2      1      
iter:  13  08:58:21  -6.41  -4.42  -230.007613    2      1      
iter:  14  09:02:58  -6.92  -4.54  -230.007578    2      1      
iter:  15  09:07:36  -7.23  -4.58  -230.007556    2      1      
iter:  16  09:12:13  -7.89  -4.62  -230.007554    2      1      

Converged after 16 iterations.

Dipole moment: (-3.482736, -4.813883, -0.424810) |e|*Ang

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

Kinetic:       -352.573438
Potential:     +252.823684
External:        +0.000000
XC:            -111.898036
Entropy (-ST):   -2.028610
Local:          -17.345460
--------------------------
Free energy:   -231.021859
Extrapolated:  -230.007554

Fermi level: -5.87708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23152    0.21598
  0   297     -6.22136    0.21534
  0   298     -6.19523    0.21336
  0   299     -6.17025    0.21097

  1   296     -5.92830    0.27792
  1   297     -5.90604    0.25417
  1   298     -5.88049    0.22600
  1   299     -5.81646    0.15685



Forces in eV/Ang:
  0 Pt    0.03179   -0.01607   -0.07629
  1 Pt    0.02607    0.03500   -0.17088
  2 Pt   -0.02101   -0.00363   -0.07785
  3 Pt    0.00497   -0.01863   -0.09352
  4 Pt   -0.00051   -0.03392   -0.08020
  5 Pt    0.02467    0.00752   -0.09600
  6 Pt    0.02118    0.00582   -0.07939
  7 Pt    0.00724    0.01590   -0.06438
  8 Pt   -0.01117   -0.00462   -0.08404
  9 Pt   -0.08523   -0.01383    0.01976
 10 Pt   -0.00580    0.02843    0.11716
 11 Pt    0.00646    0.01188    0.15223
 12 Pt    0.01218    0.06997    0.00457
 13 Pt   -0.01517    0.04650    0.14516
 14 Pt   -0.08721   -0.02194    0.09241
 15 Pt   -0.04275    0.00758    0.01351
 16 Pt   -0.07521    0.02303    0.05317
 17 Pt    0.03523    0.02845    0.00453
 18 Pt    0.08529   -0.00912   -0.14654
 19 Pt   -0.01003   -0.00817    0.01079
 20 Pt   -0.09116   -0.00881   -0.12195
 21 Pt    0.01028    0.00204    0.00783
 22 Pt   -0.00924   -0.00101    0.01049
 23 Pt    0.00672   -0.22128    0.27730
 24 Pt    0.00668    0.00611   -0.03419
 25 Pt   -0.01886    0.00744    0.04722
 26 Pt    0.02756    0.02046    0.02324
 27 Pt    0.16246   -0.07709   -0.04559
 28 Pt   -0.18848   -0.10845   -0.06328
 29 Pt   -0.19229   -0.21178   -0.10972
 30 Pt   -0.00819    0.03885    0.02001
 31 Pt    0.01479    0.11597   -0.06115
 32 Pt   -0.08475    0.05557   -0.10194
 33 Pt    0.00417   -0.04231    0.00151
 34 Pt    0.04800   -0.03581    0.09739
 35 Pt   -0.02182   -0.03647    0.06525
 36 N     0.14140    0.24910    0.10846
 37 O     0.11056    0.01123    0.12937
 38 C     0.12664    0.18789    0.12636
 39 N     0.03191   -0.02557   -0.02886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.962650    1.763366   18.918432    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276974    1.769802   20.642501    ( 0.0000,  0.0000,  0.0000)
  38 C      6.064599    1.797268   19.757020    ( 0.0000,  0.0000,  0.0000)
  39 N      4.145187    0.830101   17.949852    ( 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  -4.33   +inf  -230.012737    3      1      
iter:   2  09:58:35  -4.80  -3.29  -230.013362    3      1      
iter:   3  10:03:13  -5.67  -3.31  -230.008227    2      1      
iter:   4  10:07:50  -6.04  -4.25  -230.008124    2      1      
iter:   5  10:12:27  -6.45  -4.50  -230.008057    2      1      
iter:   6  10:17:05  -6.65  -4.54  -230.007963    2      1      
iter:   7  10:21:42  -6.95  -4.73  -230.008055    2      1      
iter:   8  10:26:20  -7.51  -4.86  -230.008061    2      1      

Converged after 8 iterations.

Dipole moment: (-3.484116, -4.814171, -0.424558) |e|*Ang

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

Kinetic:       -352.487015
Potential:     +252.740115
External:        +0.000000
XC:            -111.901636
Entropy (-ST):   -2.028495
Local:          -17.345278
--------------------------
Free energy:   -231.022309
Extrapolated:  -230.008061

Fermi level: -5.87681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23129    0.21599
  0   297     -6.22117    0.21534
  0   298     -6.19497    0.21336
  0   299     -6.16999    0.21098

  1   296     -5.92793    0.27783
  1   297     -5.90584    0.25426
  1   298     -5.88026    0.22606
  1   299     -5.81622    0.15689



Forces in eV/Ang:
  0 Pt    0.03161   -0.01518   -0.07633
  1 Pt    0.02569    0.03521   -0.16948
  2 Pt   -0.02046   -0.00298   -0.07736
  3 Pt    0.00414   -0.01847   -0.09375
  4 Pt   -0.00019   -0.03350   -0.08007
  5 Pt    0.02510    0.00769   -0.09717
  6 Pt    0.02117    0.00535   -0.07903
  7 Pt    0.00753    0.01512   -0.06449
  8 Pt   -0.01139   -0.00583   -0.08387
  9 Pt   -0.08454   -0.01379    0.01902
 10 Pt   -0.00656    0.02823    0.11717
 11 Pt    0.00653    0.01178    0.15061
 12 Pt    0.01199    0.06978    0.00418
 13 Pt   -0.01541    0.04673    0.14364
 14 Pt   -0.08671   -0.02168    0.09050
 15 Pt   -0.04261    0.00738    0.01305
 16 Pt   -0.07518    0.02329    0.05313
 17 Pt    0.03501    0.02817    0.00452
 18 Pt    0.08741   -0.01056   -0.14961
 19 Pt   -0.00988   -0.00884    0.00907
 20 Pt   -0.09354   -0.01062   -0.12464
 21 Pt    0.01151    0.00323    0.00682
 22 Pt   -0.01057   -0.00103    0.00991
 23 Pt    0.00683   -0.21903    0.27531
 24 Pt    0.00563    0.00469   -0.03449
 25 Pt   -0.01798    0.00797    0.04665
 26 Pt    0.02777    0.02065    0.02238
 27 Pt    0.16115   -0.07590   -0.04879
 28 Pt   -0.19945   -0.10974   -0.06908
 29 Pt   -0.17343   -0.21205   -0.10659
 30 Pt   -0.00704    0.03824    0.01922
 31 Pt    0.01144    0.11551   -0.06033
 32 Pt   -0.08318    0.04873   -0.09144
 33 Pt    0.00318   -0.04277   -0.00326
 34 Pt    0.04876   -0.03481    0.09027
 35 Pt   -0.02178   -0.03753    0.06025
 36 N     0.13897    0.25723    0.10820
 37 O     0.10661    0.03520    0.14851
 38 C     0.16671    0.15967    0.10882
 39 N     0.02839   -0.00251    0.00180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.965315    1.759915   18.924587    ( 0.0000,  0.0000,  0.0000)
  37 O      5.281188    1.803947   20.649959    ( 0.0000,  0.0000,  0.0000)
  38 C      6.065600    1.820156   19.763670    ( 0.0000,  0.0000,  0.0000)
  39 N      4.147559    0.827398   17.946799    ( 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  10:58:36  -2.44   +inf  -230.014705    3      1      
iter:   2  11:03:14  -3.50  -3.48  -230.015672    3      1      
iter:   3  11:07:52  -4.13  -3.55  -230.015363    3      1      
iter:   4  11:12:29  -4.38  -3.47  -230.014598    3      1      
iter:   5  11:17:07  -4.72  -3.61  -230.012440    3      1      
iter:   6  11:21:45  -5.23  -3.85  -230.012034    2      1      
iter:   7  11:26:22  -4.91  -3.85  -230.012072    3      1      
iter:   8  11:31:00  -5.30  -3.96  -230.012002    3      1      
iter:   9  11:35:37  -5.54  -3.99  -230.011861    2      1      
iter:  10  11:40:14  -5.63  -4.12  -230.011678    2      1      
iter:  11  11:44:51  -6.25  -4.18  -230.011553    2      1      
iter:  12  11:49:29  -6.75  -4.23  -230.011529    2      1      
iter:  13  11:54:06  -6.66  -4.38  -230.011470    2      1      
iter:  14  11:58:43  -6.49  -4.55  -230.011567    2      1      
iter:  15  12:03:21  -7.20  -4.58  -230.011589    2      1      
iter:  16  12:07:59  -6.92  -4.58  -230.011561    2      1      
iter:  17  12:12:36  -6.71  -4.60  -230.011435    2      1      
iter:  18  12:17:13  -7.19  -4.70  -230.011437    2      1      
iter:  19  12:21:48  -7.64  -4.76  -230.011459    2      1      

Converged after 19 iterations.

Dipole moment: (-3.489440, -4.818443, -0.421948) |e|*Ang

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

Kinetic:       -352.636892
Potential:     +252.852482
External:        +0.000000
XC:            -111.867316
Entropy (-ST):   -2.028600
Local:          -17.345434
--------------------------
Free energy:   -231.025759
Extrapolated:  -230.011459

Fermi level: -5.87440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.22867    0.21597
  0   297     -6.21908    0.21536
  0   298     -6.19257    0.21336
  0   299     -6.16772    0.21099

  1   296     -5.92572    0.27802
  1   297     -5.90351    0.25434
  1   298     -5.87779    0.22599
  1   299     -5.81386    0.15693



Forces in eV/Ang:
  0 Pt    0.03185   -0.01701   -0.07548
  1 Pt    0.02621    0.03468   -0.17090
  2 Pt   -0.02129   -0.00415   -0.07732
  3 Pt    0.00583   -0.01789   -0.09303
  4 Pt   -0.00136   -0.03304   -0.07996
  5 Pt    0.02454    0.00800   -0.09503
  6 Pt    0.02136    0.00536   -0.07967
  7 Pt    0.00683    0.01587   -0.06485
  8 Pt   -0.01076   -0.00464   -0.08391
  9 Pt   -0.08468   -0.01324    0.01794
 10 Pt   -0.00620    0.02887    0.11628
 11 Pt    0.00672    0.01222    0.15109
 12 Pt    0.01207    0.07028    0.00221
 13 Pt   -0.01539    0.04647    0.14355
 14 Pt   -0.08662   -0.02204    0.09109
 15 Pt   -0.04270    0.00649    0.01261
 16 Pt   -0.07551    0.02231    0.05257
 17 Pt    0.03586    0.02749    0.00271
 18 Pt    0.08523   -0.00931   -0.14542
 19 Pt   -0.00923   -0.00913    0.01235
 20 Pt   -0.09125   -0.00958   -0.11887
 21 Pt    0.00983    0.00192    0.00758
 22 Pt   -0.00972   -0.00149    0.00974
 23 Pt    0.00727   -0.22090    0.27637
 24 Pt    0.00590    0.00673   -0.03214
 25 Pt   -0.01894    0.00864    0.04667
 26 Pt    0.02768    0.02198    0.02538
 27 Pt    0.16707   -0.07474   -0.05495
 28 Pt   -0.20869   -0.11835   -0.07530
 29 Pt   -0.14697   -0.22925   -0.13607
 30 Pt   -0.01294    0.03800    0.02371
 31 Pt    0.01534    0.11505   -0.05687
 32 Pt   -0.07856    0.03896   -0.02440
 33 Pt    0.00657   -0.04687   -0.00049
 34 Pt    0.05016   -0.04006    0.10383
 35 Pt   -0.02723   -0.04272    0.06576
 36 N     0.00867    0.35015    0.11851
 37 O    -0.03430    0.03700    0.21822
 38 C     0.36235    0.02764   -0.10801
 39 N    -0.00461    0.03239    0.02209

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963981    1.761806   18.923280    ( 0.0000,  0.0000,  0.0000)
  37 O      5.279118    1.798110   20.647957    ( 0.0000,  0.0000,  0.0000)
  38 C      6.066175    1.816032   19.762227    ( 0.0000,  0.0000,  0.0000)
  39 N      4.147075    0.827696   17.946965    ( 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  12:45:18  -3.81   +inf  -230.012128    3      1      
iter:   2  12:49:56  -4.80  -3.84  -230.011902    2      1      
iter:   3  12:54:33  -5.38  -3.91  -230.011933    2      1      
iter:   4  12:59:12  -5.24  -3.94  -230.011540    2      1      
iter:   5  13:03:49  -5.96  -4.14  -230.011376    2      1      
iter:   6  13:08:27  -6.19  -4.37  -230.011346    2      1      
iter:   7  13:13:04  -6.36  -4.42  -230.011465    2      1      
iter:   8  13:17:41  -6.73  -4.58  -230.011453    2      1      
iter:   9  13:22:19  -6.94  -4.54  -230.011342    2      1      
iter:  10  13:26:56  -6.92  -4.47  -230.011327    2      1      
iter:  11  13:31:33  -6.71  -4.56  -230.011331    2      1      
iter:  12  13:36:10  -7.35  -4.85  -230.011335    2      1      
iter:  13  13:40:45  -7.58  -4.91  -230.011344    2      1      

Converged after 13 iterations.

Dipole moment: (-3.487736, -4.817840, -0.425265) |e|*Ang

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

Kinetic:       -352.513312
Potential:     +252.752223
External:        +0.000000
XC:            -111.889132
Entropy (-ST):   -2.028553
Local:          -17.346847
--------------------------
Free energy:   -231.025621
Extrapolated:  -230.011344

Fermi level: -5.87747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23173    0.21597
  0   297     -6.22218    0.21537
  0   298     -6.19558    0.21336
  0   299     -6.17075    0.21099

  1   296     -5.92874    0.27797
  1   297     -5.90658    0.25433
  1   298     -5.88087    0.22599
  1   299     -5.81692    0.15693



Forces in eV/Ang:
  0 Pt    0.03156   -0.01653   -0.07555
  1 Pt    0.02615    0.03458   -0.16999
  2 Pt   -0.02092   -0.00378   -0.07713
  3 Pt    0.00507   -0.01843   -0.09303
  4 Pt   -0.00064   -0.03362   -0.07968
  5 Pt    0.02466    0.00742   -0.09569
  6 Pt    0.02134    0.00604   -0.07890
  7 Pt    0.00715    0.01601   -0.06430
  8 Pt   -0.01102   -0.00460   -0.08339
  9 Pt   -0.08419   -0.01412    0.01808
 10 Pt   -0.00624    0.02801    0.11668
 11 Pt    0.00619    0.01143    0.15042
 12 Pt    0.01220    0.07029    0.00318
 13 Pt   -0.01570    0.04666    0.14349
 14 Pt   -0.08658   -0.02157    0.09063
 15 Pt   -0.04259    0.00688    0.01319
 16 Pt   -0.07530    0.02312    0.05266
 17 Pt    0.03553    0.02831    0.00348
 18 Pt    0.08618   -0.01005   -0.14640
 19 Pt   -0.00924   -0.00880    0.01094
 20 Pt   -0.09235   -0.01005   -0.12116
 21 Pt    0.01083    0.00322    0.00816
 22 Pt   -0.01010   -0.00038    0.01038
 23 Pt    0.00665   -0.21862    0.27678
 24 Pt    0.00577    0.00527   -0.03233
 25 Pt   -0.01869    0.00738    0.04675
 26 Pt    0.02775    0.02071    0.02291
 27 Pt    0.16162   -0.07420   -0.05095
 28 Pt   -0.21067   -0.11876   -0.07685
 29 Pt   -0.14767   -0.22709   -0.12789
 30 Pt   -0.01081    0.03804    0.02044
 31 Pt    0.01315    0.11497   -0.06040
 32 Pt   -0.07724    0.03613   -0.05179
 33 Pt    0.00488   -0.04404   -0.00239
 34 Pt    0.04901   -0.03678    0.09483
 35 Pt   -0.02430   -0.04069    0.06086
 36 N     0.10627    0.28652    0.07222
 37 O     0.05465    0.02181    0.13235
 38 C     0.21722    0.07100    0.03827
 39 N     0.01086    0.02696    0.02894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963495    1.764430   18.923432    ( 0.0000,  0.0000,  0.0000)
  37 O      5.276558    1.804945   20.646259    ( 0.0000,  0.0000,  0.0000)
  38 C      6.068299    1.819808   19.762991    ( 0.0000,  0.0000,  0.0000)
  39 N      4.147344    0.826999   17.946029    ( 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  13:59:40  -3.77   +inf  -230.012878    2      1      
iter:   2  14:04:19  -4.72  -3.76  -230.012776    3      1      
iter:   3  14:08:58  -5.33  -3.76  -230.012708    2      1      
iter:   4  14:13:37  -5.50  -4.08  -230.012791    2      1      
iter:   5  14:18:15  -5.73  -4.23  -230.012351    3      1      
iter:   6  14:22:53  -6.30  -4.33  -230.012298    2      1      
iter:   7  14:27:31  -6.41  -4.34  -230.012457    2      1      
iter:   8  14:32:09  -6.49  -4.50  -230.012457    2      1      
iter:   9  14:36:47  -6.47  -4.46  -230.012358    2      1      
iter:  10  14:41:24  -6.81  -4.65  -230.012426    2      1      
iter:  11  14:46:02  -7.08  -4.63  -230.012418    2      1      
iter:  12  14:50:40  -7.31  -4.70  -230.012369    2      1      
iter:  13  14:55:16  -7.71  -4.91  -230.012358    2      1      

Converged after 13 iterations.

Dipole moment: (-3.487140, -4.817951, -0.428450) |e|*Ang

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

Kinetic:       -352.429824
Potential:     +252.685221
External:        +0.000000
XC:            -111.906545
Entropy (-ST):   -2.028615
Local:          -17.346902
--------------------------
Free energy:   -231.026666
Extrapolated:  -230.012358

Fermi level: -5.88037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23463    0.21597
  0   297     -6.22523    0.21538
  0   298     -6.19846    0.21336
  0   299     -6.17364    0.21099

  1   296     -5.93169    0.27802
  1   297     -5.90943    0.25428
  1   298     -5.88371    0.22593
  1   299     -5.81988    0.15699



Forces in eV/Ang:
  0 Pt    0.03155   -0.01557   -0.07535
  1 Pt    0.02609    0.03493   -0.16985
  2 Pt   -0.02085   -0.00270   -0.07710
  3 Pt    0.00467   -0.01872   -0.09266
  4 Pt   -0.00027   -0.03381   -0.07955
  5 Pt    0.02469    0.00733   -0.09614
  6 Pt    0.02141    0.00559   -0.07831
  7 Pt    0.00752    0.01534   -0.06414
  8 Pt   -0.01146   -0.00530   -0.08324
  9 Pt   -0.08429   -0.01329    0.01816
 10 Pt   -0.00658    0.02853    0.11624
 11 Pt    0.00663    0.01267    0.15028
 12 Pt    0.01175    0.06954    0.00319
 13 Pt   -0.01519    0.04617    0.14294
 14 Pt   -0.08673   -0.02248    0.09058
 15 Pt   -0.04208    0.00684    0.01337
 16 Pt   -0.07550    0.02271    0.05223
 17 Pt    0.03532    0.02790    0.00351
 18 Pt    0.08601   -0.00946   -0.14569
 19 Pt   -0.01041   -0.00823    0.01025
 20 Pt   -0.09099   -0.00950   -0.12124
 21 Pt    0.01043    0.00215    0.00822
 22 Pt   -0.01002   -0.00099    0.01047
 23 Pt    0.00699   -0.21941    0.27710
 24 Pt    0.00598    0.00613   -0.03178
 25 Pt   -0.01858    0.00810    0.04674
 26 Pt    0.02741    0.02020    0.02107
 27 Pt    0.15754   -0.07137   -0.04834
 28 Pt   -0.22116   -0.12154   -0.07980
 29 Pt   -0.13019   -0.22818   -0.12128
 30 Pt   -0.01092    0.03654    0.01916
 31 Pt    0.01130    0.11307   -0.06253
 32 Pt   -0.07443    0.03055   -0.06539
 33 Pt    0.00362   -0.04267   -0.00300
 34 Pt    0.04932   -0.03521    0.08798
 35 Pt   -0.02373   -0.04175    0.05746
 36 N     0.17429    0.25376    0.03225
 37 O     0.11036    0.02252    0.07130
 38 C     0.06972    0.05095    0.13788
 39 N     0.01353    0.04051    0.04956

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963638    1.768609   18.923453    ( 0.0000,  0.0000,  0.0000)
  37 O      5.273153    1.815873   20.643720    ( 0.0000,  0.0000,  0.0000)
  38 C      6.069804    1.825103   19.764995    ( 0.0000,  0.0000,  0.0000)
  39 N      4.147675    0.826549   17.945380    ( 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  15:27:34  -3.44   +inf  -230.014524    3      1      
iter:   2  15:32:12  -4.44  -3.87  -230.014378    2      1      
iter:   3  15:36:50  -5.07  -3.91  -230.014346    2      1      
iter:   4  15:41:28  -5.55  -4.06  -230.014263    2      1      
iter:   5  15:46:05  -5.45  -4.11  -230.013952    2      1      
iter:   6  15:50:42  -5.59  -4.24  -230.013930    2      1      
iter:   7  15:55:20  -5.93  -4.38  -230.013917    2      1      
iter:   8  15:59:57  -6.40  -4.46  -230.013805    2      1      
iter:   9  16:04:34  -6.85  -4.57  -230.013871    2      1      
iter:  10  16:09:11  -7.25  -4.58  -230.013845    2      1      
iter:  11  16:13:48  -7.40  -4.65  -230.013912    2      1      

Converged after 11 iterations.

Dipole moment: (-3.486976, -4.819792, -0.426332) |e|*Ang

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

Kinetic:       -352.420424
Potential:     +252.676535
External:        +0.000000
XC:            -111.910169
Entropy (-ST):   -2.028619
Local:          -17.345546
--------------------------
Free energy:   -231.028222
Extrapolated:  -230.013912

Fermi level: -5.87831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23252    0.21597
  0   297     -6.22335    0.21539
  0   298     -6.19641    0.21336
  0   299     -6.17142    0.21097

  1   296     -5.92954    0.27793
  1   297     -5.90736    0.25428
  1   298     -5.88162    0.22590
  1   299     -5.81792    0.15709



Forces in eV/Ang:
  0 Pt    0.03206   -0.01531   -0.07488
  1 Pt    0.02605    0.03515   -0.17061
  2 Pt   -0.02121   -0.00267   -0.07690
  3 Pt    0.00479   -0.01864   -0.09243
  4 Pt   -0.00070   -0.03383   -0.07945
  5 Pt    0.02500    0.00762   -0.09508
  6 Pt    0.02130    0.00488   -0.07879
  7 Pt    0.00772    0.01527   -0.06464
  8 Pt   -0.01150   -0.00575   -0.08360
  9 Pt   -0.08505   -0.01218    0.01882
 10 Pt   -0.00614    0.02933    0.11756
 11 Pt    0.00692    0.01385    0.15195
 12 Pt    0.01133    0.06869    0.00305
 13 Pt   -0.01457    0.04497    0.14320
 14 Pt   -0.08700   -0.02375    0.09056
 15 Pt   -0.04211    0.00737    0.01413
 16 Pt   -0.07538    0.02226    0.05211
 17 Pt    0.03533    0.02791    0.00437
 18 Pt    0.08530   -0.00985   -0.14584
 19 Pt   -0.01082   -0.00824    0.00972
 20 Pt   -0.08985   -0.00943   -0.12275
 21 Pt    0.00973    0.00157    0.00830
 22 Pt   -0.00994   -0.00142    0.01069
 23 Pt    0.00761   -0.21975    0.27618
 24 Pt    0.00670    0.00757   -0.03236
 25 Pt   -0.01913    0.00915    0.04642
 26 Pt    0.02721    0.02012    0.01889
 27 Pt    0.15507   -0.07280   -0.04638
 28 Pt   -0.22600   -0.12340   -0.08224
 29 Pt   -0.12008   -0.22953   -0.11631
 30 Pt   -0.00843    0.03678    0.01584
 31 Pt    0.00936    0.11335   -0.06765
 32 Pt   -0.07674    0.03114   -0.08317
 33 Pt    0.00375   -0.04193   -0.00222
 34 Pt    0.04728   -0.03289    0.08360
 35 Pt   -0.02190   -0.04113    0.05521
 36 N     0.16677    0.26677    0.11160
 37 O     0.09928    0.00994    0.11019
 38 C     0.08059    0.06993    0.06466
 39 N     0.01612    0.04527    0.05344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.963857    1.771555   18.925924    ( 0.0000,  0.0000,  0.0000)
  37 O      5.271537    1.832731   20.644929    ( 0.0000,  0.0000,  0.0000)
  38 C      6.070674    1.833767   19.767139    ( 0.0000,  0.0000,  0.0000)
  39 N      4.148306    0.826434   17.944931    ( 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  16:50:42  -3.15   +inf  -230.016761    2      1      
iter:   2  16:55:20  -4.24  -3.68  -230.016804    2      1      
iter:   3  16:59:58  -4.94  -3.79  -230.016863    2      1      
iter:   4  17:04:36  -5.34  -3.86  -230.016714    2      1      
iter:   5  17:09:14  -5.34  -3.98  -230.015980    3      1      
iter:   6  17:13:51  -5.58  -4.07  -230.015862    2      1      
iter:   7  17:18:29  -5.67  -4.11  -230.016177    2      1      
iter:   8  17:23:06  -5.96  -4.34  -230.016176    2      1      
iter:   9  17:27:44  -6.22  -4.40  -230.016069    2      1      
iter:  10  17:32:22  -6.59  -4.41  -230.016011    2      1      
iter:  11  17:37:00  -6.90  -4.45  -230.015996    2      1      
iter:  12  17:41:38  -7.47  -4.56  -230.016011    2      1      

Converged after 12 iterations.

Dipole moment: (-3.485595, -4.818221, -0.429035) |e|*Ang

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

Kinetic:       -352.404845
Potential:     +252.649141
External:        +0.000000
XC:            -111.896283
Entropy (-ST):   -2.028761
Local:          -17.349643
--------------------------
Free energy:   -231.030391
Extrapolated:  -230.016011

Fermi level: -5.88086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.23510    0.21597
  0   297     -6.22614    0.21540
  0   298     -6.19882    0.21335
  0   299     -6.17399    0.21097

  1   296     -5.93218    0.27802
  1   297     -5.90996    0.25433
  1   298     -5.88421    0.22594
  1   299     -5.82033    0.15694



Forces in eV/Ang:
  0 Pt    0.03045   -0.01689   -0.07580
  1 Pt    0.02640    0.03367   -0.16861
  2 Pt   -0.02012   -0.00353   -0.07722
  3 Pt    0.00454   -0.01850   -0.09226
  4 Pt    0.00023   -0.03364   -0.07914
  5 Pt    0.02427    0.00653   -0.09774
  6 Pt    0.02171    0.00719   -0.07755
  7 Pt    0.00680    0.01609   -0.06358
  8 Pt   -0.01083   -0.00417   -0.08266
  9 Pt   -0.08290   -0.01522    0.01764
 10 Pt   -0.00725    0.02682    0.11578
 11 Pt    0.00580    0.01038    0.14889
 12 Pt    0.01240    0.07111    0.00363
 13 Pt   -0.01651    0.04779    0.14324
 14 Pt   -0.08605   -0.02047    0.09098
 15 Pt   -0.04189    0.00612    0.01284
 16 Pt   -0.07567    0.02315    0.05198
 17 Pt    0.03538    0.02817    0.00278
 18 Pt    0.08634   -0.00869   -0.14422
 19 Pt   -0.01005   -0.00699    0.01041
 20 Pt   -0.09184   -0.00873   -0.12032
 21 Pt    0.01108    0.00304    0.00851
 22 Pt   -0.00992    0.00000    0.01032
 23 Pt    0.00631   -0.21540    0.27541
 24 Pt    0.00580    0.00394   -0.03062
 25 Pt   -0.01767    0.00556    0.04581
 26 Pt    0.02644    0.01804    0.01894
 27 Pt    0.15027   -0.07216   -0.04994
 28 Pt   -0.22096   -0.12383   -0.08371
 29 Pt   -0.11308   -0.22936   -0.11399
 30 Pt   -0.00795    0.03600    0.01180
 31 Pt    0.01085    0.11178   -0.07138
 32 Pt   -0.07825    0.02029   -0.07040
 33 Pt    0.00246   -0.03893   -0.00869
 34 Pt    0.04738   -0.03156    0.07637
 35 Pt   -0.02092   -0.03642    0.05037
 36 N     0.19391    0.30928    0.09963
 37 O     0.15589    0.01911    0.08398
 38 C     0.01049    0.09511    0.11087
 39 N     0.02104    0.03979    0.06127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.964214    1.777545   18.930806    ( 0.0000,  0.0000,  0.0000)
  37 O      5.268293    1.866048   20.647278    ( 0.0000,  0.0000,  0.0000)
  38 C      6.072137    1.850973   19.771396    ( 0.0000,  0.0000,  0.0000)
  39 N      4.149553    0.826188   17.944078    ( 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  18:27:30  -2.56   +inf  -230.027520    2      1      
iter:   2  18:32:09  -3.64  -3.24  -230.026340    2      1      
iter:   3  18:36:48  -4.36  -3.27  -230.023222    3      1      
iter:   4  18:41:26  -4.80  -3.62  -230.022288    3      1      
iter:   5  18:46:04  -4.69  -3.75  -230.021018    3      1      
iter:   6  18:50:41  -4.83  -3.78  -230.020637    2      1      
iter:   7  18:55:19  -5.02  -3.87  -230.019882    3      1      
iter:   8  18:59:57  -5.53  -4.05  -230.019796    2      1      
iter:   9  19:04:35  -5.91  -4.17  -230.020044    3      1      
iter:  10  19:09:13  -6.44  -4.15  -230.020151    2      1      
iter:  11  19:13:52  -6.56  -4.25  -230.020205    2      1      
iter:  12  19:18:30  -6.35  -4.33  -230.020036    2      1      
iter:  13  19:23:08  -7.04  -4.49  -230.020000    2      1      
iter:  14  19:27:46  -6.78  -4.54  -230.020047    2      1      
iter:  15  19:32:24  -6.87  -4.55  -230.020114    2      1      
iter:  16  19:37:02  -7.29  -4.59  -230.020139    2      1      
iter:  17  19:41:38  -7.40  -4.62  -230.020120    2      1      

Converged after 17 iterations.

Dipole moment: (-3.481053, -4.812858, -0.436192) |e|*Ang

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

Kinetic:       -352.839808
Potential:     +253.014619
External:        +0.000000
XC:            -111.835869
Entropy (-ST):   -2.028710
Local:          -17.344707
--------------------------
Free energy:   -231.034475
Extrapolated:  -230.020120

Fermi level: -5.88741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24170    0.21597
  0   297     -6.23318    0.21544
  0   298     -6.20546    0.21335
  0   299     -6.18041    0.21096

  1   296     -5.93856    0.27784
  1   297     -5.91660    0.25442
  1   298     -5.89080    0.22598
  1   299     -5.82695    0.15701



Forces in eV/Ang:
  0 Pt    0.03146   -0.01647   -0.07569
  1 Pt    0.02578    0.03395   -0.17055
  2 Pt   -0.02048   -0.00336   -0.07671
  3 Pt    0.00497   -0.01832   -0.09351
  4 Pt   -0.00081   -0.03312   -0.08031
  5 Pt    0.02490    0.00730   -0.09719
  6 Pt    0.02189    0.00577   -0.07926
  7 Pt    0.00688    0.01579   -0.06559
  8 Pt   -0.01083   -0.00527   -0.08404
  9 Pt   -0.08418   -0.01370    0.01938
 10 Pt   -0.00658    0.02792    0.11834
 11 Pt    0.00629    0.01201    0.15182
 12 Pt    0.01172    0.07003    0.00393
 13 Pt   -0.01564    0.04587    0.14466
 14 Pt   -0.08635   -0.02266    0.09190
 15 Pt   -0.04205    0.00712    0.01481
 16 Pt   -0.07577    0.02245    0.05301
 17 Pt    0.03595    0.02838    0.00450
 18 Pt    0.08613   -0.01058   -0.14708
 19 Pt   -0.01046   -0.00923    0.00731
 20 Pt   -0.09126   -0.01181   -0.12332
 21 Pt    0.01073    0.00282    0.00556
 22 Pt   -0.01062    0.00050    0.00638
 23 Pt    0.00717   -0.21485    0.26994
 24 Pt    0.00563    0.00623   -0.03140
 25 Pt   -0.01919    0.00905    0.04299
 26 Pt    0.02758    0.02106    0.01810
 27 Pt    0.16128   -0.07521   -0.05983
 28 Pt   -0.21769   -0.12323   -0.07956
 29 Pt   -0.11556   -0.23421   -0.14147
 30 Pt   -0.01053    0.03971    0.02227
 31 Pt    0.01414    0.12133   -0.05827
 32 Pt   -0.07714    0.03416   -0.03031
 33 Pt    0.00656   -0.04772   -0.00453
 34 Pt    0.05078   -0.04164    0.10137
 35 Pt   -0.02874   -0.04562    0.06309
 36 N     0.23733    0.36737    0.06906
 37 O     0.26744   -0.11314   -0.06519
 38 C    -0.14674    0.08668    0.22006
 39 N    -0.00654    0.04546    0.05842

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                     O                      
                       C                    
                         N                  
                 Pt     Pt     Pt           
                  NPt     Pt                
            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      6.964016    1.779594   18.932642    ( 0.0000,  0.0000,  0.0000)
  37 O      5.267414    1.870638   20.647158    ( 0.0000,  0.0000,  0.0000)
  38 C      6.070420    1.853659   19.772197    ( 0.0000,  0.0000,  0.0000)
  39 N      4.149158    0.827084   17.944507    ( 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  -4.04   +inf  -230.030307    3      1      
iter:   2  20:09:42  -4.55  -3.16  -230.028071    3      1      
iter:   3  20:14:21  -5.39  -3.17  -230.020738    2      1      
iter:   4  20:19:00  -5.81  -3.95  -230.021262    3      1      
iter:   5  20:23:39  -5.71  -4.22  -230.021295    3      1      
iter:   6  20:28:19  -6.20  -4.28  -230.021164    2      1      
iter:   7  20:32:58  -6.47  -4.37  -230.021121    2      1      
iter:   8  20:37:38  -6.82  -4.54  -230.021133    2      1      
iter:   9  20:42:18  -6.72  -4.57  -230.021197    2      1      
iter:  10  20:46:57  -7.02  -4.68  -230.021148    2      1      
iter:  11  20:51:36  -7.29  -4.70  -230.021127    2      1      
iter:  12  20:56:15  -7.60  -4.76  -230.021107    2      1      

Converged after 12 iterations.

Dipole moment: (-3.480248, -4.809927, -0.435637) |e|*Ang

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

Kinetic:       -352.791190
Potential:     +252.966662
External:        +0.000000
XC:            -111.845291
Entropy (-ST):   -2.028981
Local:          -17.336797
--------------------------
Free energy:   -231.035597
Extrapolated:  -230.021107

Fermi level: -5.88714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.24113    0.21596
  0   297     -6.23279    0.21543
  0   298     -6.20506    0.21334
  0   299     -6.18016    0.21096

  1   296     -5.93850    0.27807
  1   297     -5.91632    0.25442
  1   298     -5.89052    0.22598
  1   299     -5.82649    0.15683


