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

User:   hao@node039.cluster
Date:   Fri May 21 19:15:38 2021
Arch:   x86_64
Pid:    64962
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: 112.08 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     Pt     Pt                     
             Pt     Pt     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      7.060054    2.407979   19.037838    ( 0.0000,  0.0000,  0.0000)
  37 O      5.503706    1.999901   20.830355    ( 0.0000,  0.0000,  0.0000)
  38 C      6.219633    2.195929   19.901573    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162243    0.830131   17.957420    ( 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  19:22:37  +0.95   +inf  -246.379132    3      1      
iter:   2  19:28:04  -0.36  -1.42  -246.572646    36     1      
iter:   3  19:33:29  -1.10  -1.41  -244.127153    36     1      
iter:   4  19:38:45  -1.30  -1.43  -239.789023    37     1      
iter:   5  19:44:12  -1.29  -1.48  -233.533920    35     1      
iter:   6  19:49:38  -2.20  -1.64  -233.536766    3      1      
iter:   7  19:55:04  -2.70  -1.64  -232.798010    3      1      
iter:   8  20:00:29  -1.73  -1.68  -231.155948    36     1      
iter:   9  20:05:54  -2.05  -1.84  -230.470212    3      1      
iter:  10  20:11:08  -2.87  -1.97  -230.499128    3      1      
iter:  11  20:16:32  -2.13  -1.97  -231.468436    3      1      
iter:  12  20:21:56  -2.68  -2.00  -231.105928    3      1      
iter:  13  20:27:22  -3.13  -2.10  -230.568089    4      1      
iter:  14  20:32:46  -2.76  -2.13  -230.365900    4      1      
iter:  15  20:38:11  -2.82  -2.28  -230.290826    4      1      
iter:  16  20:43:29  -2.54  -2.35  -230.276842    4      1      
iter:  17  20:48:55  -2.78  -2.46  -230.302985    3      1      
iter:  18  20:54:20  -3.12  -2.56  -230.258910    3      1      
iter:  19  20:59:47  -3.63  -2.68  -230.246186    3      1      
iter:  20  21:05:15  -3.98  -2.69  -230.239706    3      1      
iter:  21  21:10:43  -3.75  -2.72  -230.242056    3      1      
iter:  22  21:16:09  -3.89  -2.86  -230.243401    3      1      
iter:  23  21:21:35  -3.71  -2.91  -230.246190    3      1      
iter:  24  21:26:50  -3.86  -2.95  -230.242314    3      1      
iter:  25  21:32:16  -4.01  -3.10  -230.242399    3      1      
iter:  26  21:37:40  -4.41  -3.22  -230.241446    3      1      
iter:  27  21:43:07  -4.64  -3.27  -230.240683    3      1      
iter:  28  21:48:33  -4.55  -3.33  -230.243464    3      1      
iter:  29  21:54:00  -5.12  -3.36  -230.241743    3      1      
iter:  30  21:59:15  -5.37  -3.45  -230.240545    3      1      
iter:  31  22:04:42  -5.57  -3.50  -230.241167    3      1      
iter:  32  22:10:09  -6.08  -3.48  -230.240738    3      1      
iter:  33  22:15:34  -6.09  -3.51  -230.240906    2      1      
iter:  34  22:20:59  -5.32  -3.57  -230.240845    3      1      
iter:  35  22:26:26  -5.51  -3.70  -230.240829    2      1      
iter:  36  22:31:42  -5.76  -3.86  -230.240647    2      1      
iter:  37  22:37:09  -5.60  -4.00  -230.240404    2      1      
iter:  38  22:42:34  -6.37  -4.29  -230.240470    2      1      
iter:  39  22:47:58  -6.36  -4.26  -230.240494    2      1      
iter:  40  22:53:23  -6.81  -4.42  -230.240445    2      1      
iter:  41  22:58:48  -6.60  -4.46  -230.240341    2      1      
iter:  42  23:04:14  -6.90  -4.49  -230.240382    2      1      
iter:  43  23:09:29  -7.09  -4.59  -230.240393    2      1      
iter:  44  23:14:51  -7.46  -4.62  -230.240406    2      1      

Converged after 44 iterations.

Dipole moment: (-3.469371, -4.744734, -0.548263) |e|*Ang

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

Kinetic:       -355.509468
Potential:     +255.010028
External:        +0.000000
XC:            -111.381746
Entropy (-ST):   -2.031805
Local:          -17.343317
--------------------------
Free energy:   -231.256308
Extrapolated:  -230.240406

Fermi level: -5.99060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35527    0.21658
  0   297     -6.33773    0.21552
  0   298     -6.30696    0.21321
  0   299     -6.28612    0.21122

  1   296     -6.04275    0.27889
  1   297     -6.01708    0.25148
  1   298     -5.99318    0.22509
  1   299     -5.92769    0.15454



Forces in eV/Ang:
  0 Pt    0.02780   -0.01679   -0.06944
  1 Pt    0.02420    0.00827   -0.17495
  2 Pt   -0.02103   -0.00165   -0.07002
  3 Pt    0.00422   -0.01875   -0.08226
  4 Pt   -0.00153   -0.03422   -0.06970
  5 Pt    0.02694    0.00269   -0.09568
  6 Pt    0.02485    0.00548   -0.07081
  7 Pt    0.00473    0.01884   -0.06565
  8 Pt   -0.00330   -0.00271   -0.08131
  9 Pt   -0.07773   -0.00914    0.03407
 10 Pt   -0.01729    0.03046    0.12896
 11 Pt    0.00417    0.02146    0.16715
 12 Pt    0.00778    0.06820    0.01316
 13 Pt   -0.01671    0.03665    0.15963
 14 Pt   -0.08697   -0.02569    0.09770
 15 Pt   -0.03707    0.00759    0.01711
 16 Pt   -0.07585    0.00519    0.02623
 17 Pt    0.03551    0.02785    0.01172
 18 Pt    0.01897   -0.00132   -0.01950
 19 Pt   -0.00021   -0.00576    0.00780
 20 Pt   -0.04170   -0.01139   -0.03858
 21 Pt    0.00221    0.00509    0.01121
 22 Pt    0.00037   -0.00225    0.01359
 23 Pt   -0.00108   -0.06803    0.10183
 24 Pt   -0.00120   -0.00013   -0.00027
 25 Pt    0.00455    0.00404    0.03343
 26 Pt    0.00083    0.00927   -0.00395
 27 Pt    0.02896   -0.01164   -0.00072
 28 Pt   -0.04905   -0.03599    0.01240
 29 Pt   -0.01347   -0.03560   -0.02238
 30 Pt    0.00191    0.01378    0.00303
 31 Pt    0.00808    0.02297    0.00446
 32 Pt   -0.03459   -0.05540    0.06409
 33 Pt    0.00167   -0.01482    0.01066
 34 Pt    0.01490   -0.00435    0.04896
 35 Pt   -0.00504   -0.00615    0.01607
 36 N     0.06748    0.11549   -0.01444
 37 O     0.06901    0.07407    0.02905
 38 C    -0.02557    0.00463    0.05296
 39 N     0.00934    0.00067    0.02907

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     Pt     Pt                     
             Pt     Pt     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      7.060629    2.408059   19.037332    ( 0.0000,  0.0000,  0.0000)
  37 O      5.504057    2.000112   20.830359    ( 0.0000,  0.0000,  0.0000)
  38 C      6.218761    2.194877   19.901992    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162326    0.830141   17.957810    ( 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  23:51:35  -4.64   +inf  -230.251782    3      1      
iter:   2  23:57:03  -4.57  -3.11  -230.251456    3      1      
iter:   3  00:02:30  -5.46  -3.14  -230.240685    2      1      
iter:   4  00:07:56  -5.65  -4.16  -230.240094    3      1      
iter:   5  00:13:12  -6.34  -4.24  -230.240369    2      1      
iter:   6  00:18:36  -6.31  -4.48  -230.240594    3      1      
iter:   7  00:24:02  -6.62  -4.46  -230.240318    2      1      
iter:   8  00:29:30  -7.55  -4.76  -230.240320    2      1      

Converged after 8 iterations.

Dipole moment: (-3.470272, -4.746319, -0.544429) |e|*Ang

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

Kinetic:       -356.247022
Potential:     +255.710437
External:        +0.000000
XC:            -111.360193
Entropy (-ST):   -2.031948
Local:          -17.327569
--------------------------
Free energy:   -231.256294
Extrapolated:  -230.240320

Fermi level: -5.98637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35098    0.21657
  0   297     -6.33347    0.21552
  0   298     -6.30260    0.21320
  0   299     -6.28187    0.21122

  1   296     -6.03856    0.27893
  1   297     -6.01280    0.25142
  1   298     -5.98897    0.22511
  1   299     -5.92352    0.15460



Forces in eV/Ang:
  0 Pt    0.02774   -0.01664   -0.07592
  1 Pt    0.02532    0.00902   -0.18203
  2 Pt   -0.02242   -0.00175   -0.07757
  3 Pt    0.00529   -0.01881   -0.08946
  4 Pt   -0.00245   -0.03548   -0.07742
  5 Pt    0.02638    0.00215   -0.10181
  6 Pt    0.02397    0.00494   -0.07744
  7 Pt    0.00464    0.01872   -0.07211
  8 Pt   -0.00262   -0.00197   -0.08831
  9 Pt   -0.07815   -0.00887    0.02755
 10 Pt   -0.01664    0.03079    0.12106
 11 Pt    0.00425    0.02136    0.16061
 12 Pt    0.00824    0.06836    0.00574
 13 Pt   -0.01675    0.03652    0.15333
 14 Pt   -0.08685   -0.02586    0.09145
 15 Pt   -0.03737    0.00742    0.01182
 16 Pt   -0.07578    0.00464    0.01998
 17 Pt    0.03610    0.02800    0.00459
 18 Pt    0.01804   -0.00134   -0.02133
 19 Pt    0.00021   -0.00633    0.00543
 20 Pt   -0.04235   -0.01231   -0.04267
 21 Pt    0.00245    0.00530    0.00788
 22 Pt   -0.00005   -0.00175    0.01070
 23 Pt   -0.00116   -0.06868    0.09958
 24 Pt   -0.00110   -0.00040   -0.00296
 25 Pt    0.00425    0.00399    0.03070
 26 Pt    0.00075    0.00990   -0.00615
 27 Pt    0.02792   -0.01192    0.00184
 28 Pt   -0.05244   -0.03815    0.01499
 29 Pt   -0.00820   -0.03765   -0.02125
 30 Pt    0.00472    0.01295    0.00297
 31 Pt    0.00745    0.02767    0.00457
 32 Pt   -0.03833   -0.05540    0.06356
 33 Pt    0.00280   -0.01400    0.01138
 34 Pt    0.01537   -0.00455    0.05228
 35 Pt   -0.00636   -0.00448    0.01810
 36 N     0.06118    0.08548    0.01757
 37 O     0.05025    0.05981    0.05949
 38 C     0.06897    0.02084   -0.08166
 39 N     0.01164    0.00028    0.01127

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     Pt     Pt                     
             Pt     Pt     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      7.061696    2.407987   19.036715    ( 0.0000,  0.0000,  0.0000)
  37 O      5.504573    2.000419   20.830717    ( 0.0000,  0.0000,  0.0000)
  38 C      6.218126    2.193087   19.901377    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162514    0.830155   17.958375    ( 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  01:13:10  -4.59   +inf  -230.243825    3      1      
iter:   2  01:18:34  -5.13  -3.49  -230.242919    3      1      
iter:   3  01:23:54  -5.79  -3.55  -230.240956    2      1      
iter:   4  01:29:20  -5.97  -4.07  -230.240207    3      1      
iter:   5  01:34:47  -6.04  -4.34  -230.240332    2      1      
iter:   6  01:40:13  -6.70  -4.54  -230.240303    2      1      
iter:   7  01:45:39  -6.78  -4.55  -230.240244    2      1      
iter:   8  01:51:04  -7.16  -4.84  -230.240237    2      1      
iter:   9  01:56:21  -7.54  -4.85  -230.240257    2      1      

Converged after 9 iterations.

Dipole moment: (-3.471359, -4.748270, -0.541105) |e|*Ang

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

Kinetic:       -356.564148
Potential:     +255.993579
External:        +0.000000
XC:            -111.315144
Entropy (-ST):   -2.031739
Local:          -17.338675
--------------------------
Free energy:   -231.256126
Extrapolated:  -230.240257

Fermi level: -5.98305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34779    0.21658
  0   297     -6.33013    0.21552
  0   298     -6.29942    0.21321
  0   299     -6.27851    0.21122

  1   296     -6.03512    0.27880
  1   297     -6.00949    0.25143
  1   298     -5.98569    0.22515
  1   299     -5.92014    0.15454



Forces in eV/Ang:
  0 Pt    0.02776   -0.01678   -0.07370
  1 Pt    0.02453    0.00856   -0.17876
  2 Pt   -0.02156   -0.00182   -0.07443
  3 Pt    0.00465   -0.01873   -0.08654
  4 Pt   -0.00199   -0.03470   -0.07417
  5 Pt    0.02670    0.00245   -0.09949
  6 Pt    0.02441    0.00524   -0.07480
  7 Pt    0.00462    0.01877   -0.06990
  8 Pt   -0.00293   -0.00250   -0.08553
  9 Pt   -0.07826   -0.00891    0.03011
 10 Pt   -0.01676    0.03076    0.12448
 11 Pt    0.00430    0.02137    0.16301
 12 Pt    0.00813    0.06830    0.00862
 13 Pt   -0.01676    0.03666    0.15572
 14 Pt   -0.08685   -0.02581    0.09378
 15 Pt   -0.03718    0.00744    0.01323
 16 Pt   -0.07587    0.00473    0.02231
 17 Pt    0.03593    0.02792    0.00730
 18 Pt    0.01850   -0.00115   -0.02120
 19 Pt    0.00049   -0.00625    0.00624
 20 Pt   -0.04324   -0.01264   -0.04256
 21 Pt    0.00219    0.00503    0.00854
 22 Pt   -0.00000   -0.00273    0.01104
 23 Pt   -0.00096   -0.06863    0.09985
 24 Pt   -0.00175    0.00005   -0.00269
 25 Pt    0.00491    0.00450    0.03103
 26 Pt    0.00090    0.01023   -0.00544
 27 Pt    0.02870   -0.01233    0.00297
 28 Pt   -0.04688   -0.03474    0.01837
 29 Pt   -0.01188   -0.03627   -0.01863
 30 Pt    0.00594    0.01334    0.00455
 31 Pt    0.00749    0.02346    0.00924
 32 Pt   -0.04160   -0.05601    0.05264
 33 Pt    0.00208   -0.01485    0.01374
 34 Pt    0.01511   -0.00464    0.05471
 35 Pt   -0.00536   -0.00392    0.01960
 36 N    -0.05502    0.04088    0.12893
 37 O     0.00969    0.03934    0.11345
 38 C     0.17446    0.05882   -0.19211
 39 N     0.00864   -0.00034    0.00906

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     Pt     Pt                     
             Pt     Pt     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      7.061448    2.406789   19.038394    ( 0.0000,  0.0000,  0.0000)
  37 O      5.504841    2.000779   20.833402    ( 0.0000,  0.0000,  0.0000)
  38 C      6.220209    2.189945   19.895860    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162946    0.830172   17.959617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:03  -3.62   +inf  -230.256022    3      1      
iter:   2  02:33:32  -4.26  -3.03  -230.255394    3      1      
iter:   3  02:39:01  -5.00  -3.06  -230.242427    2      1      
iter:   4  02:44:27  -4.42  -3.77  -230.239119    3      1      
iter:   5  02:49:47  -5.54  -3.88  -230.239204    3      1      
iter:   6  02:55:09  -5.60  -3.94  -230.239022    2      1      
iter:   7  03:00:35  -5.36  -4.04  -230.238380    3      1      
iter:   8  03:06:02  -5.82  -4.12  -230.238339    3      1      
iter:   9  03:11:27  -5.94  -4.13  -230.238456    2      1      
iter:  10  03:16:55  -5.98  -4.19  -230.238771    2      1      
iter:  11  03:22:03  -6.26  -4.30  -230.238721    2      1      
iter:  12  03:27:21  -6.72  -4.43  -230.238557    2      1      
iter:  13  03:32:38  -6.97  -4.44  -230.238539    2      1      
iter:  14  03:37:49  -7.21  -4.62  -230.238475    2      1      
iter:  15  03:42:55  -7.75  -4.77  -230.238482    2      1      

Converged after 15 iterations.

Dipole moment: (-3.466807, -4.742015, -0.563545) |e|*Ang

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

Kinetic:       -356.491183
Potential:     +255.909988
External:        +0.000000
XC:            -111.298630
Entropy (-ST):   -2.031631
Local:          -17.342842
--------------------------
Free energy:   -231.254298
Extrapolated:  -230.238482

Fermi level: -6.00423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36888    0.21657
  0   297     -6.35156    0.21554
  0   298     -6.32041    0.21319
  0   299     -6.29985    0.21123

  1   296     -6.05640    0.27891
  1   297     -6.03060    0.25135
  1   298     -6.00689    0.22517
  1   299     -5.94115    0.15436



Forces in eV/Ang:
  0 Pt    0.02791   -0.01686   -0.07464
  1 Pt    0.02472    0.00892   -0.18065
  2 Pt   -0.02212   -0.00162   -0.07584
  3 Pt    0.00514   -0.01902   -0.08789
  4 Pt   -0.00206   -0.03513   -0.07577
  5 Pt    0.02623    0.00236   -0.10058
  6 Pt    0.02438    0.00511   -0.07582
  7 Pt    0.00466    0.01873   -0.07086
  8 Pt   -0.00308   -0.00200   -0.08675
  9 Pt   -0.07854   -0.00924    0.02876
 10 Pt   -0.01714    0.03030    0.12113
 11 Pt    0.00461    0.02144    0.16255
 12 Pt    0.00812    0.06868    0.00696
 13 Pt   -0.01624    0.03701    0.15491
 14 Pt   -0.08715   -0.02578    0.09364
 15 Pt   -0.03694    0.00754    0.01232
 16 Pt   -0.07609    0.00487    0.02086
 17 Pt    0.03613    0.02779    0.00616
 18 Pt    0.01884   -0.00169   -0.02343
 19 Pt   -0.00049   -0.00609    0.00677
 20 Pt   -0.04145   -0.01138   -0.04199
 21 Pt    0.00167    0.00522    0.00810
 22 Pt    0.00030   -0.00148    0.01117
 23 Pt   -0.00115   -0.06924    0.09931
 24 Pt   -0.00072   -0.00003   -0.00238
 25 Pt    0.00376    0.00391    0.03081
 26 Pt    0.00079    0.00895   -0.00533
 27 Pt    0.02903   -0.01096   -0.00486
 28 Pt   -0.03149   -0.02557    0.02453
 29 Pt   -0.02226   -0.03410   -0.02204
 30 Pt    0.00258    0.01247    0.00207
 31 Pt    0.00452    0.01019    0.01167
 32 Pt   -0.02007   -0.05594    0.05677
 33 Pt    0.00217   -0.01426    0.00797
 34 Pt    0.01545   -0.00348    0.04650
 35 Pt   -0.00660   -0.00550    0.01539
 36 N     0.23331    0.14819   -0.23407
 37 O     0.31156    0.12038   -0.33349
 38 C    -0.39603   -0.04166    0.59792
 39 N    -0.00751   -0.00331   -0.01962

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     Pt     Pt                     
             Pt     Pt     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      7.062476    2.406541   19.037354    ( 0.0000,  0.0000,  0.0000)
  37 O      5.506813    2.001228   20.831406    ( 0.0000,  0.0000,  0.0000)
  38 C      6.218029    2.188584   19.898348    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162939    0.830144   17.959637    ( 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  03:59:06  -3.92   +inf  -230.245227    3      1      
iter:   2  04:04:30  -4.82  -3.42  -230.244368    3      1      
iter:   3  04:09:46  -5.41  -3.42  -230.243004    2      1      
iter:   4  04:15:14  -4.76  -3.76  -230.241755    3      1      
iter:   5  04:20:39  -5.02  -3.78  -230.240212    2      1      
iter:   6  04:26:05  -5.88  -4.00  -230.240217    1      1      
iter:   7  04:31:33  -5.61  -4.00  -230.240114    3      1      
iter:   8  04:37:01  -5.75  -4.03  -230.240574    3      1      
iter:   9  04:42:16  -6.31  -4.13  -230.240540    2      1      
iter:  10  04:47:41  -6.65  -4.13  -230.240387    2      1      
iter:  11  04:53:06  -6.01  -4.14  -230.240229    3      1      
iter:  12  04:58:32  -6.34  -4.29  -230.240385    2      1      
iter:  13  05:03:43  -6.46  -4.33  -230.240472    3      1      
iter:  14  05:08:43  -6.23  -4.35  -230.240287    3      1      
iter:  15  05:13:33  -6.83  -4.57  -230.240255    2      1      
iter:  16  05:18:32  -7.22  -4.60  -230.240242    2      1      
iter:  17  05:23:31  -7.29  -4.61  -230.240264    2      1      
iter:  18  05:28:30  -7.22  -4.67  -230.240311    2      1      
iter:  19  05:33:18  -7.65  -4.77  -230.240311    2      1      

Converged after 19 iterations.

Dipole moment: (-3.470477, -4.748172, -0.545271) |e|*Ang

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

Kinetic:       -356.449902
Potential:     +255.879957
External:        +0.000000
XC:            -111.329272
Entropy (-ST):   -2.031544
Local:          -17.325322
--------------------------
Free energy:   -231.256083
Extrapolated:  -230.240311

Fermi level: -5.98698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35167    0.21658
  0   297     -6.33415    0.21553
  0   298     -6.30330    0.21321
  0   299     -6.28259    0.21123

  1   296     -6.03901    0.27877
  1   297     -6.01337    0.25138
  1   298     -5.98968    0.22522
  1   299     -5.92396    0.15443



Forces in eV/Ang:
  0 Pt    0.02797   -0.01707   -0.07715
  1 Pt    0.02540    0.00960   -0.18118
  2 Pt   -0.02289   -0.00129   -0.07705
  3 Pt    0.00615   -0.01931   -0.08967
  4 Pt   -0.00241   -0.03585   -0.07659
  5 Pt    0.02575    0.00199   -0.10226
  6 Pt    0.02465    0.00500   -0.07765
  7 Pt    0.00430    0.01882   -0.07300
  8 Pt   -0.00285   -0.00137   -0.08855
  9 Pt   -0.07713   -0.00932    0.02633
 10 Pt   -0.01725    0.03079    0.12129
 11 Pt    0.00324    0.02096    0.15994
 12 Pt    0.00907    0.06763    0.00509
 13 Pt   -0.01781    0.03613    0.15263
 14 Pt   -0.08659   -0.02570    0.09081
 15 Pt   -0.03717    0.00713    0.00979
 16 Pt   -0.07588    0.00612    0.01856
 17 Pt    0.03593    0.02876    0.00394
 18 Pt    0.01848   -0.00120   -0.01958
 19 Pt    0.00077   -0.00642    0.00923
 20 Pt   -0.04327   -0.01217   -0.03940
 21 Pt    0.00220    0.00503    0.01051
 22 Pt    0.00006   -0.00302    0.01304
 23 Pt   -0.00132   -0.06994    0.10350
 24 Pt   -0.00200    0.00039   -0.00046
 25 Pt    0.00483    0.00452    0.03317
 26 Pt    0.00095    0.01058   -0.00248
 27 Pt    0.02896   -0.01189    0.00267
 28 Pt   -0.03579   -0.02826    0.02523
 29 Pt   -0.01670   -0.03310   -0.01573
 30 Pt    0.00701    0.01292    0.00399
 31 Pt    0.00844    0.01462    0.01321
 32 Pt   -0.04354   -0.05995    0.05505
 33 Pt    0.00189   -0.01514    0.01467
 34 Pt    0.01624   -0.00558    0.05608
 35 Pt   -0.00588   -0.00334    0.02019
 36 N    -0.05673    0.06435    0.08788
 37 O    -0.01043    0.01804    0.09460
 38 C     0.09682    0.09578   -0.03348
 39 N    -0.00567   -0.00218   -0.01890

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     Pt     Pt                     
             Pt     Pt     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      7.063065    2.405399   19.037149    ( 0.0000,  0.0000,  0.0000)
  37 O      5.508683    2.001473   20.830919    ( 0.0000,  0.0000,  0.0000)
  38 C      6.216575    2.185647   19.898840    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162995    0.830091   17.959942    ( 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  05:44:54  -4.19   +inf  -230.240609    3      1      
iter:   2  05:50:21  -4.98  -3.45  -230.240288    3      1      
iter:   3  05:55:39  -5.58  -3.48  -230.239297    2      1      
iter:   4  06:01:06  -5.61  -3.94  -230.239792    3      1      
iter:   5  06:06:33  -5.37  -4.06  -230.239135    3      1      
iter:   6  06:12:00  -6.23  -4.20  -230.239127    2      1      
iter:   7  06:17:21  -6.62  -4.21  -230.239133    2      1      
iter:   8  06:22:44  -6.26  -4.39  -230.239183    3      1      
iter:   9  06:28:11  -6.31  -4.40  -230.239317    2      1      
iter:  10  06:33:38  -6.66  -4.55  -230.239253    2      1      
iter:  11  06:39:07  -6.89  -4.63  -230.239132    2      1      
iter:  12  06:44:16  -7.13  -4.69  -230.239126    2      1      
iter:  13  06:49:31  -6.99  -4.61  -230.239152    2      1      
iter:  14  06:54:37  -7.56  -4.84  -230.239151    2      1      

Converged after 14 iterations.

Dipole moment: (-3.473838, -4.752654, -0.535761) |e|*Ang

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

Kinetic:       -356.326262
Potential:     +255.775924
External:        +0.000000
XC:            -111.350107
Entropy (-ST):   -2.031632
Local:          -17.322889
--------------------------
Free energy:   -231.254968
Extrapolated:  -230.239151

Fermi level: -5.97881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34340    0.21657
  0   297     -6.32577    0.21551
  0   298     -6.29505    0.21320
  0   299     -6.27444    0.21123

  1   296     -6.03097    0.27889
  1   297     -6.00518    0.25135
  1   298     -5.98155    0.22526
  1   299     -5.91579    0.15442



Forces in eV/Ang:
  0 Pt    0.02775   -0.01669   -0.07624
  1 Pt    0.02425    0.00882   -0.18086
  2 Pt   -0.02148   -0.00173   -0.07696
  3 Pt    0.00464   -0.01894   -0.08913
  4 Pt   -0.00185   -0.03480   -0.07673
  5 Pt    0.02661    0.00234   -0.10187
  6 Pt    0.02446    0.00542   -0.07712
  7 Pt    0.00470    0.01869   -0.07235
  8 Pt   -0.00304   -0.00249   -0.08809
  9 Pt   -0.07805   -0.00903    0.02833
 10 Pt   -0.01667    0.03078    0.12241
 11 Pt    0.00378    0.02118    0.16156
 12 Pt    0.00849    0.06795    0.00709
 13 Pt   -0.01706    0.03632    0.15454
 14 Pt   -0.08699   -0.02587    0.09199
 15 Pt   -0.03713    0.00746    0.01124
 16 Pt   -0.07587    0.00543    0.02052
 17 Pt    0.03587    0.02845    0.00578
 18 Pt    0.01872   -0.00121   -0.02174
 19 Pt    0.00084   -0.00642    0.00663
 20 Pt   -0.04388   -0.01253   -0.04383
 21 Pt    0.00222    0.00495    0.00879
 22 Pt    0.00010   -0.00325    0.01065
 23 Pt   -0.00145   -0.07025    0.10244
 24 Pt   -0.00202    0.00058   -0.00301
 25 Pt    0.00510    0.00479    0.03078
 26 Pt    0.00095    0.01061   -0.00548
 27 Pt    0.03010   -0.01386    0.00137
 28 Pt   -0.03598   -0.02861    0.02459
 29 Pt   -0.01709   -0.03453   -0.01951
 30 Pt    0.00754    0.01384    0.00247
 31 Pt    0.00875    0.01514    0.01273
 32 Pt   -0.04630   -0.05950    0.06051
 33 Pt    0.00206   -0.01541    0.01463
 34 Pt    0.01622   -0.00559    0.05709
 35 Pt   -0.00606   -0.00375    0.01962
 36 N    -0.09133    0.04489    0.12568
 37 O    -0.14291   -0.03076    0.26887
 38 C     0.34673    0.17522   -0.32398
 39 N    -0.00816   -0.00207   -0.02648

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     Pt     Pt                     
             Pt     Pt     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      7.062984    2.404833   19.036738    ( 0.0000,  0.0000,  0.0000)
  37 O      5.508122    2.000764   20.831414    ( 0.0000,  0.0000,  0.0000)
  38 C      6.217331    2.186035   19.898676    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162758    0.830041   17.959388    ( 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  07:10:54  -4.92   +inf  -230.241071    3      1      
iter:   2  07:16:21  -5.83  -3.87  -230.240430    3      1      
iter:   3  07:21:32  -6.29  -3.99  -230.240260    2      1      
iter:   4  07:26:12  -5.93  -4.08  -230.239578    3      1      
iter:   5  07:30:52  -6.09  -4.31  -230.239764    2      1      
iter:   6  07:35:34  -6.63  -4.57  -230.239727    2      1      
iter:   7  07:40:15  -6.97  -4.61  -230.239630    2      1      
iter:   8  07:44:55  -7.31  -4.75  -230.239649    2      1      
iter:   9  07:49:36  -7.58  -4.71  -230.239671    2      1      

Converged after 9 iterations.

Dipole moment: (-3.473606, -4.751513, -0.537049) |e|*Ang

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

Kinetic:       -356.414648
Potential:     +255.869641
External:        +0.000000
XC:            -111.332699
Entropy (-ST):   -2.031532
Local:          -17.346199
--------------------------
Free energy:   -231.255437
Extrapolated:  -230.239671

Fermi level: -5.98010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34474    0.21657
  0   297     -6.32733    0.21553
  0   298     -6.29643    0.21321
  0   299     -6.27577    0.21124

  1   296     -6.03216    0.27880
  1   297     -6.00647    0.25136
  1   298     -5.98283    0.22526
  1   299     -5.91721    0.15456



Forces in eV/Ang:
  0 Pt    0.02814   -0.01673   -0.07463
  1 Pt    0.02441    0.00887   -0.18020
  2 Pt   -0.02205   -0.00181   -0.07586
  3 Pt    0.00485   -0.01880   -0.08770
  4 Pt   -0.00218   -0.03487   -0.07573
  5 Pt    0.02661    0.00270   -0.10038
  6 Pt    0.02432    0.00498   -0.07553
  7 Pt    0.00492    0.01872   -0.07074
  8 Pt   -0.00315   -0.00242   -0.08651
  9 Pt   -0.07850   -0.00908    0.02789
 10 Pt   -0.01729    0.03031    0.12103
 11 Pt    0.00478    0.02143    0.16168
 12 Pt    0.00777    0.06863    0.00629
 13 Pt   -0.01626    0.03736    0.15413
 14 Pt   -0.08694   -0.02542    0.09215
 15 Pt   -0.03690    0.00729    0.01096
 16 Pt   -0.07601    0.00473    0.01995
 17 Pt    0.03572    0.02729    0.00537
 18 Pt    0.01879   -0.00123   -0.02475
 19 Pt    0.00010   -0.00604    0.00422
 20 Pt   -0.04277   -0.01222   -0.04492
 21 Pt    0.00193    0.00495    0.00532
 22 Pt    0.00005   -0.00278    0.00876
 23 Pt   -0.00104   -0.07066    0.09909
 24 Pt   -0.00187    0.00061   -0.00433
 25 Pt    0.00457    0.00467    0.02823
 26 Pt    0.00128    0.00976   -0.00774
 27 Pt    0.02833   -0.01159    0.00184
 28 Pt   -0.03739   -0.02907    0.02481
 29 Pt   -0.01615   -0.03361   -0.01477
 30 Pt    0.00541    0.01295    0.00248
 31 Pt    0.00816    0.01455    0.01540
 32 Pt   -0.04057   -0.06378    0.05615
 33 Pt    0.00201   -0.01445    0.01320
 34 Pt    0.01515   -0.00448    0.05187
 35 Pt   -0.00529   -0.00370    0.01668
 36 N    -0.08868    0.03618    0.12890
 37 O    -0.09896   -0.02629    0.21576
 38 C     0.29572    0.15018   -0.25032
 39 N    -0.00690   -0.00150   -0.01763

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     Pt     Pt                     
             Pt     Pt     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      7.062339    2.402820   19.036162    ( 0.0000,  0.0000,  0.0000)
  37 O      5.506488    1.998470   20.833265    ( 0.0000,  0.0000,  0.0000)
  38 C      6.220580    2.187183   19.897358    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162079    0.829907   17.957993    ( 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  08:26:40  -3.80   +inf  -230.265448    3      1      
iter:   2  08:31:21  -4.23  -2.95  -230.260076    3      1      
iter:   3  08:36:02  -5.07  -3.00  -230.243237    3      1      
iter:   4  08:40:43  -4.52  -3.78  -230.239719    3      1      
iter:   5  08:45:23  -5.45  -3.85  -230.239727    2      1      
iter:   6  08:50:04  -5.71  -3.99  -230.239867    3      1      
iter:   7  08:54:45  -5.67  -4.14  -230.239312    3      1      
iter:   8  08:59:25  -6.20  -4.18  -230.239239    3      1      
iter:   9  09:04:04  -6.34  -4.22  -230.239272    2      1      
iter:  10  09:08:43  -6.25  -4.30  -230.239504    2      1      
iter:  11  09:13:22  -6.68  -4.36  -230.239550    2      1      
iter:  12  09:18:00  -6.65  -4.40  -230.239530    2      1      
iter:  13  09:22:35  -7.11  -4.51  -230.239480    2      1      
iter:  14  09:27:10  -6.92  -4.58  -230.239338    3      1      
iter:  15  09:31:41  -7.31  -4.86  -230.239354    2      1      
iter:  16  09:36:05  -7.58  -4.91  -230.239388    2      1      

Converged after 16 iterations.

Dipole moment: (-3.469064, -4.745730, -0.554561) |e|*Ang

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

Kinetic:       -356.330847
Potential:     +255.764335
External:        +0.000000
XC:            -111.315783
Entropy (-ST):   -2.031565
Local:          -17.341311
--------------------------
Free energy:   -231.255170
Extrapolated:  -230.239388

Fermi level: -5.99578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36043    0.21657
  0   297     -6.34302    0.21553
  0   298     -6.31205    0.21320
  0   299     -6.29136    0.21123

  1   296     -6.04790    0.27885
  1   297     -6.02220    0.25140
  1   298     -5.99842    0.22515
  1   299     -5.93295    0.15462



Forces in eV/Ang:
  0 Pt    0.02761   -0.01687   -0.07381
  1 Pt    0.02442    0.00891   -0.17891
  2 Pt   -0.02149   -0.00160   -0.07449
  3 Pt    0.00459   -0.01898   -0.08671
  4 Pt   -0.00171   -0.03488   -0.07432
  5 Pt    0.02647    0.00224   -0.09960
  6 Pt    0.02458    0.00551   -0.07486
  7 Pt    0.00455    0.01875   -0.06976
  8 Pt   -0.00313   -0.00235   -0.08560
  9 Pt   -0.07804   -0.00927    0.02857
 10 Pt   -0.01699    0.03048    0.12269
 11 Pt    0.00412    0.02122    0.16167
 12 Pt    0.00838    0.06827    0.00734
 13 Pt   -0.01670    0.03663    0.15463
 14 Pt   -0.08703   -0.02579    0.09270
 15 Pt   -0.03716    0.00747    0.01204
 16 Pt   -0.07592    0.00547    0.02095
 17 Pt    0.03596    0.02821    0.00611
 18 Pt    0.01988   -0.00168   -0.02395
 19 Pt    0.00065   -0.00637    0.00591
 20 Pt   -0.04361   -0.01192   -0.04284
 21 Pt    0.00234    0.00503    0.00819
 22 Pt   -0.00002   -0.00299    0.01101
 23 Pt   -0.00144   -0.07006    0.10163
 24 Pt   -0.00182    0.00020   -0.00288
 25 Pt    0.00514    0.00450    0.03067
 26 Pt    0.00072    0.01028   -0.00621
 27 Pt    0.03021   -0.01207   -0.00600
 28 Pt   -0.05231   -0.03819    0.01044
 29 Pt   -0.01465   -0.03831   -0.02583
 30 Pt    0.00309    0.01373   -0.00036
 31 Pt    0.00686    0.02273    0.00513
 32 Pt   -0.02819   -0.05535    0.03836
 33 Pt    0.00161   -0.01495    0.00675
 34 Pt    0.01636   -0.00428    0.04649
 35 Pt   -0.00646   -0.00605    0.01466
 36 N     0.10020    0.08539   -0.07528
 37 O     0.24129    0.09367   -0.22407
 38 C    -0.18697    0.01060    0.31783
 39 N     0.01439    0.00364    0.00888

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     Pt     Pt                     
             Pt     Pt     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      7.062715    2.400422   19.035267    ( 0.0000,  0.0000,  0.0000)
  37 O      5.507927    1.997445   20.832801    ( 0.0000,  0.0000,  0.0000)
  38 C      6.221159    2.185607   19.897463    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161879    0.829846   17.957563    ( 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  -4.58   +inf  -230.242518    3      1      
iter:   2  09:50:48  -5.00  -3.37  -230.241942    3      1      
iter:   3  09:55:28  -5.83  -3.38  -230.239316    2      1      
iter:   4  10:00:07  -6.20  -4.20  -230.239655    3      1      
iter:   5  10:04:45  -6.25  -4.41  -230.239489    3      1      
iter:   6  10:09:24  -6.70  -4.50  -230.239431    2      1      
iter:   7  10:14:03  -6.80  -4.54  -230.239552    2      1      
iter:   8  10:18:42  -7.37  -4.74  -230.239559    2      1      
iter:   9  10:23:21  -7.19  -4.76  -230.239560    2      1      
iter:  10  10:27:59  -7.35  -4.89  -230.239542    2      1      
iter:  11  10:32:38  -7.55  -4.90  -230.239514    2      1      

Converged after 11 iterations.

Dipole moment: (-3.469804, -4.746985, -0.551824) |e|*Ang

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

Kinetic:       -356.386975
Potential:     +255.820773
External:        +0.000000
XC:            -111.332485
Entropy (-ST):   -2.031566
Local:          -17.325045
--------------------------
Free energy:   -231.255297
Extrapolated:  -230.239514

Fermi level: -5.99341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35806    0.21657
  0   297     -6.34066    0.21553
  0   298     -6.30972    0.21321
  0   299     -6.28893    0.21122

  1   296     -6.04551    0.27884
  1   297     -6.01982    0.25140
  1   298     -5.99603    0.22513
  1   299     -5.93065    0.15469



Forces in eV/Ang:
  0 Pt    0.02778   -0.01681   -0.07567
  1 Pt    0.02445    0.00910   -0.18091
  2 Pt   -0.02159   -0.00156   -0.07681
  3 Pt    0.00472   -0.01917   -0.08866
  4 Pt   -0.00174   -0.03504   -0.07663
  5 Pt    0.02637    0.00221   -0.10155
  6 Pt    0.02460    0.00554   -0.07659
  7 Pt    0.00460    0.01879   -0.07158
  8 Pt   -0.00319   -0.00225   -0.08739
  9 Pt   -0.07820   -0.00935    0.02875
 10 Pt   -0.01720    0.03035    0.12266
 11 Pt    0.00449    0.02114    0.16175
 12 Pt    0.00813    0.06863    0.00807
 13 Pt   -0.01662    0.03710    0.15510
 14 Pt   -0.08688   -0.02556    0.09332
 15 Pt   -0.03713    0.00735    0.01288
 16 Pt   -0.07603    0.00547    0.02138
 17 Pt    0.03601    0.02770    0.00683
 18 Pt    0.01990   -0.00119   -0.02419
 19 Pt   -0.00023   -0.00604    0.00472
 20 Pt   -0.04284   -0.01137   -0.04346
 21 Pt    0.00249    0.00507    0.00741
 22 Pt   -0.00043   -0.00236    0.00988
 23 Pt   -0.00112   -0.07071    0.10194
 24 Pt   -0.00153   -0.00045   -0.00337
 25 Pt    0.00473    0.00443    0.02991
 26 Pt    0.00077    0.00946   -0.00721
 27 Pt    0.03065   -0.01421   -0.00172
 28 Pt   -0.05524   -0.04013    0.01466
 29 Pt   -0.01340   -0.03967   -0.02301
 30 Pt    0.00556    0.01469    0.00242
 31 Pt    0.00826    0.02608    0.00996
 32 Pt   -0.03690   -0.05448    0.03641
 33 Pt    0.00197   -0.01532    0.01321
 34 Pt    0.01684   -0.00637    0.05527
 35 Pt   -0.00688   -0.00564    0.01979
 36 N     0.06263    0.05349   -0.04862
 37 O     0.19472    0.06635   -0.14824
 38 C    -0.12333    0.01606    0.23371
 39 N     0.01262    0.00414    0.01487

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     Pt     Pt                     
             Pt     Pt     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      7.063501    2.395869   19.033722    ( 0.0000,  0.0000,  0.0000)
  37 O      5.511708    1.996148   20.831474    ( 0.0000,  0.0000,  0.0000)
  38 C      6.221664    2.182185   19.897580    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161844    0.829824   17.957396    ( 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  11:01:33  -3.93   +inf  -230.245712    3      1      
iter:   2  11:06:15  -4.64  -3.24  -230.244573    3      1      
iter:   3  11:10:56  -5.37  -3.24  -230.240217    2      1      
iter:   4  11:15:36  -5.46  -3.83  -230.240494    3      1      
iter:   5  11:20:17  -5.23  -3.95  -230.239537    3      1      
iter:   6  11:24:57  -5.88  -4.06  -230.239458    2      1      
iter:   7  11:29:38  -6.03  -4.09  -230.239659    2      1      
iter:   8  11:34:17  -6.26  -4.33  -230.239709    2      1      
iter:   9  11:38:57  -6.39  -4.31  -230.239770    2      1      
iter:  10  11:43:38  -6.56  -4.45  -230.239742    2      1      
iter:  11  11:48:17  -6.64  -4.49  -230.239633    2      1      
iter:  12  11:52:57  -6.92  -4.56  -230.239563    2      1      
iter:  13  11:57:34  -7.08  -4.61  -230.239548    2      1      
iter:  14  12:02:12  -7.29  -4.73  -230.239579    2      1      
iter:  15  12:06:48  -7.47  -4.77  -230.239612    2      1      

Converged after 15 iterations.

Dipole moment: (-3.472269, -4.751105, -0.542256) |e|*Ang

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

Kinetic:       -356.127153
Potential:     +255.617261
External:        +0.000000
XC:            -111.393586
Entropy (-ST):   -2.031516
Local:          -17.320376
--------------------------
Free energy:   -231.255370
Extrapolated:  -230.239612

Fermi level: -5.98481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34938    0.21657
  0   297     -6.33200    0.21553
  0   298     -6.30109    0.21320
  0   299     -6.28028    0.21122

  1   296     -6.03692    0.27884
  1   297     -6.01122    0.25140
  1   298     -5.98745    0.22516
  1   299     -5.92211    0.15475



Forces in eV/Ang:
  0 Pt    0.02793   -0.01687   -0.07630
  1 Pt    0.02447    0.00935   -0.18137
  2 Pt   -0.02170   -0.00174   -0.07740
  3 Pt    0.00482   -0.01901   -0.08931
  4 Pt   -0.00192   -0.03496   -0.07726
  5 Pt    0.02645    0.00241   -0.10186
  6 Pt    0.02448    0.00543   -0.07718
  7 Pt    0.00466    0.01877   -0.07218
  8 Pt   -0.00314   -0.00233   -0.08809
  9 Pt   -0.07841   -0.00922    0.02847
 10 Pt   -0.01684    0.03050    0.12249
 11 Pt    0.00433    0.02125    0.16183
 12 Pt    0.00821    0.06847    0.00750
 13 Pt   -0.01651    0.03689    0.15502
 14 Pt   -0.08705   -0.02563    0.09308
 15 Pt   -0.03715    0.00735    0.01256
 16 Pt   -0.07594    0.00549    0.02110
 17 Pt    0.03589    0.02782    0.00642
 18 Pt    0.02032   -0.00129   -0.02560
 19 Pt   -0.00032   -0.00624    0.00464
 20 Pt   -0.04319   -0.01158   -0.04546
 21 Pt    0.00210    0.00484    0.00739
 22 Pt   -0.00009   -0.00245    0.00952
 23 Pt   -0.00105   -0.07206    0.10320
 24 Pt   -0.00135    0.00030   -0.00386
 25 Pt    0.00462    0.00456    0.02968
 26 Pt    0.00079    0.00956   -0.00762
 27 Pt    0.03258   -0.01789   -0.00257
 28 Pt   -0.05933   -0.04252    0.01366
 29 Pt   -0.01196   -0.04447   -0.02752
 30 Pt    0.00801    0.01558    0.00277
 31 Pt    0.00764    0.03069    0.00856
 32 Pt   -0.04317   -0.05132    0.02349
 33 Pt    0.00232   -0.01541    0.01599
 34 Pt    0.01663   -0.00633    0.05971
 35 Pt   -0.00660   -0.00508    0.02258
 36 N     0.00930    0.05037    0.01449
 37 O     0.01125    0.01661    0.07676
 38 C     0.08267    0.09239   -0.04133
 39 N     0.01330    0.00507    0.01342

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     Pt     Pt                     
             Pt     Pt     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      7.064371    2.390994   19.031604    ( 0.0000,  0.0000,  0.0000)
  37 O      5.514436    1.994284   20.830957    ( 0.0000,  0.0000,  0.0000)
  38 C      6.223075    2.180003   19.897046    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161892    0.829880   17.957143    ( 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  12:17:28  -4.08   +inf  -230.243906    3      1      
iter:   2  12:22:08  -4.74  -3.30  -230.243071    3      1      
iter:   3  12:26:47  -5.49  -3.30  -230.239425    2      1      
iter:   4  12:31:27  -5.69  -3.96  -230.239659    3      1      
iter:   5  12:36:07  -5.81  -4.14  -230.239277    3      1      
iter:   6  12:40:46  -6.39  -4.27  -230.239206    2      1      
iter:   7  12:45:26  -6.23  -4.30  -230.239407    3      1      
iter:   8  12:50:06  -6.80  -4.49  -230.239411    2      1      
iter:   9  12:54:46  -6.88  -4.53  -230.239417    2      1      
iter:  10  12:59:26  -7.03  -4.67  -230.239398    2      1      
iter:  11  13:04:03  -7.08  -4.74  -230.239364    2      1      
iter:  12  13:08:41  -7.61  -4.83  -230.239343    2      1      

Converged after 12 iterations.

Dipole moment: (-3.472772, -4.750548, -0.540082) |e|*Ang

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

Kinetic:       -355.893934
Potential:     +255.422119
External:        +0.000000
XC:            -111.426559
Entropy (-ST):   -2.031501
Local:          -17.325218
--------------------------
Free energy:   -231.255093
Extrapolated:  -230.239343

Fermi level: -5.98261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34723    0.21657
  0   297     -6.32981    0.21553
  0   298     -6.29907    0.21322
  0   299     -6.27798    0.21121

  1   296     -6.03469    0.27882
  1   297     -6.00903    0.25142
  1   298     -5.98523    0.22514
  1   299     -5.91995    0.15479



Forces in eV/Ang:
  0 Pt    0.02775   -0.01662   -0.07597
  1 Pt    0.02429    0.00947   -0.18070
  2 Pt   -0.02141   -0.00154   -0.07689
  3 Pt    0.00450   -0.01911   -0.08896
  4 Pt   -0.00164   -0.03498   -0.07669
  5 Pt    0.02653    0.00235   -0.10198
  6 Pt    0.02454    0.00557   -0.07656
  7 Pt    0.00476    0.01860   -0.07146
  8 Pt   -0.00330   -0.00258   -0.08751
  9 Pt   -0.07820   -0.00945    0.02925
 10 Pt   -0.01729    0.03023    0.12291
 11 Pt    0.00463    0.02085    0.16177
 12 Pt    0.00810    0.06872    0.00880
 13 Pt   -0.01672    0.03757    0.15535
 14 Pt   -0.08675   -0.02524    0.09388
 15 Pt   -0.03700    0.00718    0.01376
 16 Pt   -0.07595    0.00587    0.02212
 17 Pt    0.03577    0.02743    0.00766
 18 Pt    0.02147   -0.00143   -0.02589
 19 Pt   -0.00068   -0.00594    0.00428
 20 Pt   -0.04351   -0.01125   -0.04389
 21 Pt    0.00277    0.00485    0.00703
 22 Pt   -0.00086   -0.00213    0.00970
 23 Pt   -0.00102   -0.07245    0.10510
 24 Pt   -0.00112   -0.00064   -0.00324
 25 Pt    0.00437    0.00462    0.02927
 26 Pt    0.00086    0.00932   -0.00793
 27 Pt    0.03215   -0.01728   -0.00432
 28 Pt   -0.05647   -0.04139    0.01411
 29 Pt   -0.01375   -0.04418   -0.02805
 30 Pt    0.00671    0.01648    0.00188
 31 Pt    0.00894    0.03036    0.00975
 32 Pt   -0.04091   -0.05053    0.00791
 33 Pt    0.00251   -0.01582    0.01430
 34 Pt    0.01755   -0.00863    0.05760
 35 Pt   -0.00775   -0.00669    0.02149
 36 N    -0.00309    0.03880    0.03451
 37 O    -0.00319   -0.01302    0.11564
 38 C     0.13734    0.06894   -0.09845
 39 N     0.01339    0.00510    0.02411

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     Pt     Pt                     
             Pt     Pt     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      7.064700    2.389931   19.031141    ( 0.0000,  0.0000,  0.0000)
  37 O      5.514839    1.993703   20.831398    ( 0.0000,  0.0000,  0.0000)
  38 C      6.223711    2.179459   19.896464    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162060    0.829950   17.957460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:33:00  -5.00   +inf  -230.241575    3      1      
iter:   2  13:37:40  -5.27  -3.46  -230.241802    3      1      
iter:   3  13:42:21  -6.12  -3.51  -230.239702    2      1      
iter:   4  13:47:02  -5.85  -4.15  -230.239492    3      1      
iter:   5  13:51:43  -6.74  -4.52  -230.239444    2      1      
iter:   6  13:56:23  -6.99  -4.68  -230.239390    2      1      
iter:   7  14:01:02  -7.07  -4.77  -230.239407    2      1      
iter:   8  14:05:42  -7.70  -4.93  -230.239399    2      1      

Converged after 8 iterations.

Dipole moment: (-3.472263, -4.750082, -0.540827) |e|*Ang

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

Kinetic:       -355.977307
Potential:     +255.504521
External:        +0.000000
XC:            -111.409022
Entropy (-ST):   -2.031459
Local:          -17.341862
--------------------------
Free energy:   -231.255129
Extrapolated:  -230.239399

Fermi level: -5.98332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34790    0.21657
  0   297     -6.33050    0.21553
  0   298     -6.29969    0.21321
  0   299     -6.27873    0.21121

  1   296     -6.03544    0.27886
  1   297     -6.00976    0.25143
  1   298     -5.98596    0.22516
  1   299     -5.92061    0.15474



Forces in eV/Ang:
  0 Pt    0.02820   -0.01738   -0.07503
  1 Pt    0.02433    0.00946   -0.18029
  2 Pt   -0.02191   -0.00237   -0.07558
  3 Pt    0.00531   -0.01836   -0.08845
  4 Pt   -0.00247   -0.03434   -0.07578
  5 Pt    0.02659    0.00305   -0.10022
  6 Pt    0.02442    0.00488   -0.07675
  7 Pt    0.00440    0.01871   -0.07118
  8 Pt   -0.00288   -0.00248   -0.08718
  9 Pt   -0.07827   -0.00897    0.02834
 10 Pt   -0.01667    0.03077    0.12256
 11 Pt    0.00412    0.02126    0.16228
 12 Pt    0.00845    0.06840    0.00695
 13 Pt   -0.01676    0.03681    0.15494
 14 Pt   -0.08701   -0.02558    0.09303
 15 Pt   -0.03724    0.00702    0.01241
 16 Pt   -0.07575    0.00556    0.02076
 17 Pt    0.03583    0.02778    0.00615
 18 Pt    0.02174   -0.00197   -0.02697
 19 Pt   -0.00007   -0.00649    0.00548
 20 Pt   -0.04408   -0.01174   -0.04550
 21 Pt    0.00232    0.00479    0.00832
 22 Pt   -0.00031   -0.00220    0.01043
 23 Pt   -0.00114   -0.07277    0.10546
 24 Pt   -0.00098    0.00024   -0.00361
 25 Pt    0.00464    0.00451    0.03064
 26 Pt    0.00059    0.00987   -0.00688
 27 Pt    0.03130   -0.01550    0.00145
 28 Pt   -0.05679   -0.04042    0.01415
 29 Pt   -0.01076   -0.04332   -0.02243
 30 Pt    0.00723    0.01435    0.00341
 31 Pt    0.00686    0.02885    0.00900
 32 Pt   -0.03921   -0.05774   -0.00151
 33 Pt    0.00212   -0.01514    0.01477
 34 Pt    0.01519   -0.00371    0.05383
 35 Pt   -0.00507   -0.00366    0.01910
 36 N    -0.01884    0.03207    0.06454
 37 O     0.00408   -0.00525    0.09376
 38 C     0.10150    0.06205   -0.06013
 39 N     0.01605    0.00562    0.02321

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     Pt     Pt                     
             Pt     Pt     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      7.068347    2.376513   19.025489    ( 0.0000,  0.0000,  0.0000)
  37 O      5.520574    1.986880   20.835231    ( 0.0000,  0.0000,  0.0000)
  38 C      6.230631    2.172357   19.890734    ( 0.0000,  0.0000,  0.0000)
  39 N      4.163500    0.830573   17.960045    ( 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  14:41:12  -3.10   +inf  -230.254468    3      1      
iter:   2  14:45:51  -4.03  -3.11  -230.251145    3      1      
iter:   3  14:50:31  -4.72  -3.12  -230.242834    3      1      
iter:   4  14:55:10  -4.53  -3.50  -230.237345    3      1      
iter:   5  14:59:48  -4.67  -3.60  -230.237656    3      1      
iter:   6  15:04:28  -5.51  -3.76  -230.237637    2      1      
iter:   7  15:09:07  -5.59  -3.76  -230.236795    3      1      
iter:   8  15:13:46  -5.30  -3.86  -230.235888    3      1      
iter:   9  15:18:25  -5.75  -3.92  -230.235712    2      1      
iter:  10  15:23:04  -6.20  -3.92  -230.235726    2      1      
iter:  11  15:27:44  -5.66  -4.06  -230.235593    3      1      
iter:  12  15:32:22  -5.92  -4.15  -230.235451    3      1      
iter:  13  15:37:02  -5.98  -4.18  -230.235515    2      1      
iter:  14  15:41:42  -6.33  -4.28  -230.235713    2      1      
iter:  15  15:46:21  -6.58  -4.38  -230.235599    2      1      
iter:  16  15:51:00  -6.70  -4.43  -230.235614    2      1      
iter:  17  15:55:39  -7.14  -4.41  -230.235497    2      1      
iter:  18  16:00:17  -7.10  -4.57  -230.235520    2      1      
iter:  19  16:04:55  -7.36  -4.78  -230.235563    2      1      
iter:  20  16:09:34  -7.63  -4.83  -230.235607    2      1      

Converged after 20 iterations.

Dipole moment: (-3.465273, -4.741982, -0.559149) |e|*Ang

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

Kinetic:       -356.342391
Potential:     +255.772702
External:        +0.000000
XC:            -111.310271
Entropy (-ST):   -2.031154
Local:          -17.340070
--------------------------
Free energy:   -231.251184
Extrapolated:  -230.235607

Fermi level: -5.99987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36446    0.21657
  0   297     -6.34738    0.21555
  0   298     -6.31629    0.21321
  0   299     -6.29510    0.21119

  1   296     -6.05191    0.27878
  1   297     -6.02630    0.25142
  1   298     -6.00259    0.22524
  1   299     -5.93692    0.15450



Forces in eV/Ang:
  0 Pt    0.02771   -0.01645   -0.07300
  1 Pt    0.02392    0.01001   -0.17792
  2 Pt   -0.02124   -0.00193   -0.07358
  3 Pt    0.00409   -0.01869   -0.08607
  4 Pt   -0.00166   -0.03475   -0.07378
  5 Pt    0.02707    0.00270   -0.09850
  6 Pt    0.02407    0.00559   -0.07389
  7 Pt    0.00506    0.01844   -0.06876
  8 Pt   -0.00328   -0.00299   -0.08458
  9 Pt   -0.07914   -0.00915    0.02888
 10 Pt   -0.01637    0.03004    0.12371
 11 Pt    0.00478    0.02128    0.16385
 12 Pt    0.00783    0.06825    0.00875
 13 Pt   -0.01554    0.03685    0.15685
 14 Pt   -0.08737   -0.02593    0.09463
 15 Pt   -0.03681    0.00812    0.01329
 16 Pt   -0.07553    0.00611    0.02181
 17 Pt    0.03556    0.02805    0.00798
 18 Pt    0.02436   -0.00344   -0.03451
 19 Pt    0.00014   -0.00674    0.00682
 20 Pt   -0.04401   -0.01077   -0.04495
 21 Pt    0.00211    0.00479    0.00696
 22 Pt   -0.00052   -0.00310    0.01086
 23 Pt   -0.00172   -0.07524    0.10716
 24 Pt   -0.00171    0.00108   -0.00475
 25 Pt    0.00534    0.00469    0.02925
 26 Pt    0.00038    0.00983   -0.00734
 27 Pt    0.03413   -0.01911   -0.00956
 28 Pt   -0.02212   -0.01959    0.02947
 29 Pt   -0.02874   -0.04185   -0.02968
 30 Pt    0.00874    0.01361   -0.00152
 31 Pt    0.00654    0.01021    0.01287
 32 Pt   -0.02815   -0.04381   -0.07529
 33 Pt    0.00193   -0.01434    0.00833
 34 Pt    0.01694   -0.00491    0.05131
 35 Pt   -0.00646   -0.00371    0.01783
 36 N     0.15572    0.11246   -0.00694
 37 O     0.41465    0.12458   -0.50441
 38 C    -0.43126   -0.03190    0.67595
 39 N    -0.02431   -0.01233   -0.03494

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     Pt     Pt                     
             Pt     Pt     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      7.065425    2.387121   19.030280    ( 0.0000,  0.0000,  0.0000)
  37 O      5.516388    1.992177   20.831921    ( 0.0000,  0.0000,  0.0000)
  38 C      6.225230    2.178199   19.895590    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162448    0.830119   17.958235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:00  -3.29   +inf  -230.245977    3      1      
iter:   2  16:49:40  -4.26  -3.25  -230.244138    3      1      
iter:   3  16:54:19  -4.86  -3.31  -230.242983    3      1      
iter:   4  16:58:57  -4.93  -3.50  -230.242175    3      1      
iter:   5  17:03:36  -4.72  -3.68  -230.239215    3      1      
iter:   6  17:08:14  -5.61  -3.84  -230.239225    2      1      
iter:   7  17:12:53  -5.65  -3.84  -230.239222    3      1      
iter:   8  17:17:32  -5.45  -3.89  -230.239692    3      1      
iter:   9  17:22:10  -5.81  -3.95  -230.239764    2      1      
iter:  10  17:26:50  -6.29  -4.04  -230.239553    3      1      
iter:  11  17:31:29  -6.03  -4.13  -230.239189    3      1      
iter:  12  17:36:08  -5.73  -4.24  -230.239087    3      1      
iter:  13  17:40:46  -6.35  -4.29  -230.239103    2      1      
iter:  14  17:45:26  -6.49  -4.32  -230.239229    2      1      
iter:  15  17:50:04  -6.33  -4.49  -230.239219    3      1      
iter:  16  17:54:43  -6.85  -4.48  -230.239280    2      1      
iter:  17  17:59:21  -7.26  -4.54  -230.239287    2      1      
iter:  18  18:03:59  -7.47  -4.67  -230.239287    2      1      

Converged after 18 iterations.

Dipole moment: (-3.470213, -4.747698, -0.544374) |e|*Ang

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

Kinetic:       -355.958835
Potential:     +255.456607
External:        +0.000000
XC:            -111.405935
Entropy (-ST):   -2.031326
Local:          -17.315461
--------------------------
Free energy:   -231.254950
Extrapolated:  -230.239287

Fermi level: -5.98597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35060    0.21657
  0   297     -6.33330    0.21554
  0   298     -6.30233    0.21321
  0   299     -6.28144    0.21122

  1   296     -6.03812    0.27888
  1   297     -6.01242    0.25144
  1   298     -5.98866    0.22520
  1   299     -5.92308    0.15455



Forces in eV/Ang:
  0 Pt    0.02797   -0.01668   -0.07353
  1 Pt    0.02419    0.00948   -0.17878
  2 Pt   -0.02149   -0.00194   -0.07462
  3 Pt    0.00440   -0.01889   -0.08666
  4 Pt   -0.00195   -0.03484   -0.07483
  5 Pt    0.02696    0.00253   -0.09909
  6 Pt    0.02427    0.00551   -0.07452
  7 Pt    0.00487    0.01885   -0.06966
  8 Pt   -0.00321   -0.00268   -0.08534
  9 Pt   -0.07845   -0.00944    0.02579
 10 Pt   -0.01702    0.03012    0.12118
 11 Pt    0.00479    0.02091    0.15976
 12 Pt    0.00780    0.06859    0.00558
 13 Pt   -0.01631    0.03732    0.15329
 14 Pt   -0.08676   -0.02552    0.09065
 15 Pt   -0.03707    0.00764    0.01002
 16 Pt   -0.07591    0.00579    0.01889
 17 Pt    0.03582    0.02761    0.00426
 18 Pt    0.02194   -0.00181   -0.02760
 19 Pt    0.00093   -0.00676    0.00674
 20 Pt   -0.04484   -0.01132   -0.04208
 21 Pt    0.00256    0.00460    0.00805
 22 Pt   -0.00023   -0.00405    0.01177
 23 Pt   -0.00181   -0.07477    0.10959
 24 Pt   -0.00254    0.00082   -0.00274
 25 Pt    0.00585    0.00497    0.03056
 26 Pt    0.00079    0.01107   -0.00527
 27 Pt    0.02987   -0.01339    0.00349
 28 Pt   -0.04997   -0.03769    0.01459
 29 Pt   -0.01113   -0.03853   -0.02057
 30 Pt    0.00758    0.01409    0.00142
 31 Pt    0.00952    0.02588    0.00281
 32 Pt   -0.04225   -0.06239   -0.00385
 33 Pt    0.00242   -0.01630    0.01292
 34 Pt    0.01617   -0.00568    0.05045
 35 Pt   -0.00619   -0.00263    0.01602
 36 N     0.01636    0.03975    0.05614
 37 O     0.06318    0.01873   -0.01706
 38 C    -0.00724    0.02154    0.08380
 39 N     0.00733    0.00168    0.00441

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     Pt     Pt                     
             Pt     Pt     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      7.065497    2.386495   19.030671    ( 0.0000,  0.0000,  0.0000)
  37 O      5.516876    1.991818   20.831773    ( 0.0000,  0.0000,  0.0000)
  38 C      6.225522    2.177927   19.895885    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162555    0.830165   17.958413    ( 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  18:36:15  -5.08   +inf  -230.239425    3      1      
iter:   2  18:40:54  -5.73  -3.66  -230.239189    3      1      
iter:   3  18:45:32  -6.40  -3.76  -230.238943    2      1      
iter:   4  18:50:09  -5.85  -4.01  -230.239300    3      1      
iter:   5  18:54:48  -6.29  -4.39  -230.239117    2      1      
iter:   6  18:59:26  -6.66  -4.70  -230.239141    2      1      
iter:   7  19:04:04  -7.13  -4.75  -230.239200    2      1      
iter:   8  19:08:42  -7.81  -4.90  -230.239196    2      1      

Converged after 8 iterations.

Dipole moment: (-3.471057, -4.747280, -0.544976) |e|*Ang

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

Kinetic:       -355.723315
Potential:     +255.251621
External:        +0.000000
XC:            -111.429177
Entropy (-ST):   -2.031502
Local:          -17.322574
--------------------------
Free energy:   -231.254947
Extrapolated:  -230.239196

Fermi level: -5.98675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35129    0.21657
  0   297     -6.33396    0.21553
  0   298     -6.30309    0.21321
  0   299     -6.28210    0.21121

  1   296     -6.03889    0.27888
  1   297     -6.01319    0.25143
  1   298     -5.98943    0.22520
  1   299     -5.92392    0.15463



Forces in eV/Ang:
  0 Pt    0.02794   -0.01667   -0.07318
  1 Pt    0.02432    0.00956   -0.17856
  2 Pt   -0.02164   -0.00176   -0.07430
  3 Pt    0.00445   -0.01889   -0.08625
  4 Pt   -0.00179   -0.03493   -0.07457
  5 Pt    0.02673    0.00266   -0.09891
  6 Pt    0.02433    0.00544   -0.07410
  7 Pt    0.00495    0.01863   -0.06925
  8 Pt   -0.00337   -0.00265   -0.08495
  9 Pt   -0.07929   -0.00916    0.02786
 10 Pt   -0.01653    0.03016    0.12228
 11 Pt    0.00505    0.02110    0.16182
 12 Pt    0.00762    0.06870    0.00719
 13 Pt   -0.01580    0.03717    0.15476
 14 Pt   -0.08702   -0.02583    0.09286
 15 Pt   -0.03711    0.00798    0.01209
 16 Pt   -0.07586    0.00544    0.02068
 17 Pt    0.03591    0.02762    0.00637
 18 Pt    0.02155   -0.00207   -0.02683
 19 Pt    0.00035   -0.00665    0.00830
 20 Pt   -0.04366   -0.01181   -0.04171
 21 Pt    0.00206    0.00464    0.00858
 22 Pt   -0.00028   -0.00282    0.01173
 23 Pt   -0.00115   -0.07446    0.10789
 24 Pt   -0.00156    0.00103   -0.00242
 25 Pt    0.00455    0.00489    0.03122
 26 Pt    0.00111    0.01054   -0.00458
 27 Pt    0.03285   -0.01632   -0.00858
 28 Pt   -0.04385   -0.03295    0.01384
 29 Pt   -0.01926   -0.04159   -0.03156
 30 Pt    0.00773    0.01405   -0.00231
 31 Pt    0.00784    0.02159    0.00572
 32 Pt   -0.03895   -0.05286   -0.01022
 33 Pt    0.00219   -0.01553    0.00708
 34 Pt    0.01713   -0.00646    0.05007
 35 Pt   -0.00699   -0.00414    0.01537
 36 N     0.05681    0.07834    0.04558
 37 O     0.07150    0.01737   -0.00889
 38 C     0.00924    0.03489    0.08015
 39 N     0.00400    0.00097   -0.00257

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     Pt     Pt                     
             Pt     Pt     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      7.066309    2.384888   19.032028    ( 0.0000,  0.0000,  0.0000)
  37 O      5.518242    1.990427   20.831163    ( 0.0000,  0.0000,  0.0000)
  38 C      6.226469    2.177147   19.896983    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162863    0.830317   17.958822    ( 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  -4.58   +inf  -230.238558    3      1      
iter:   2  19:40:41  -5.58  -3.85  -230.238796    3      1      
iter:   3  19:45:19  -6.00  -3.95  -230.239171    3      1      
iter:   4  19:49:57  -6.10  -3.99  -230.239276    3      1      
iter:   5  19:54:34  -5.99  -4.25  -230.238887    3      1      
iter:   6  19:59:11  -6.47  -4.46  -230.238952    2      1      
iter:   7  20:03:49  -6.76  -4.52  -230.239069    2      1      
iter:   8  20:08:26  -7.15  -4.63  -230.239064    2      1      
iter:   9  20:13:03  -7.39  -4.67  -230.239045    2      1      
iter:  10  20:17:40  -7.29  -4.67  -230.239040    2      1      
iter:  11  20:22:17  -7.34  -4.86  -230.239090    2      1      
iter:  12  20:26:54  -7.57  -4.94  -230.239087    2      1      

Converged after 12 iterations.

Dipole moment: (-3.471462, -4.746586, -0.543775) |e|*Ang

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

Kinetic:       -355.784540
Potential:     +255.327503
External:        +0.000000
XC:            -111.448676
Entropy (-ST):   -2.031506
Local:          -17.317621
--------------------------
Free energy:   -231.254840
Extrapolated:  -230.239087

Fermi level: -5.98579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35037    0.21657
  0   297     -6.33308    0.21553
  0   298     -6.30221    0.21321
  0   299     -6.28108    0.21120

  1   296     -6.03783    0.27877
  1   297     -6.01224    0.25144
  1   298     -5.98850    0.22523
  1   299     -5.92294    0.15460



Forces in eV/Ang:
  0 Pt    0.02779   -0.01661   -0.07507
  1 Pt    0.02411    0.00950   -0.17975
  2 Pt   -0.02130   -0.00188   -0.07557
  3 Pt    0.00426   -0.01881   -0.08804
  4 Pt   -0.00172   -0.03474   -0.07545
  5 Pt    0.02686    0.00259   -0.10067
  6 Pt    0.02427    0.00556   -0.07589
  7 Pt    0.00493    0.01861   -0.07076
  8 Pt   -0.00327   -0.00280   -0.08667
  9 Pt   -0.07874   -0.00923    0.02905
 10 Pt   -0.01659    0.03032    0.12351
 11 Pt    0.00451    0.02127    0.16260
 12 Pt    0.00812    0.06834    0.00823
 13 Pt   -0.01612    0.03692    0.15576
 14 Pt   -0.08726   -0.02572    0.09381
 15 Pt   -0.03689    0.00770    0.01302
 16 Pt   -0.07574    0.00568    0.02195
 17 Pt    0.03564    0.02794    0.00721
 18 Pt    0.02202   -0.00209   -0.02873
 19 Pt   -0.00020   -0.00650    0.00566
 20 Pt   -0.04358   -0.01140   -0.04513
 21 Pt    0.00220    0.00461    0.00753
 22 Pt   -0.00055   -0.00256    0.00998
 23 Pt   -0.00106   -0.07473    0.10697
 24 Pt   -0.00122    0.00062   -0.00388
 25 Pt    0.00446    0.00491    0.02963
 26 Pt    0.00092    0.01003   -0.00712
 27 Pt    0.03204   -0.01615   -0.00286
 28 Pt   -0.03956   -0.03086    0.02143
 29 Pt   -0.01843   -0.04058   -0.02492
 30 Pt    0.00699    0.01483    0.00150
 31 Pt    0.00868    0.02125    0.01055
 32 Pt   -0.03996   -0.05470    0.01726
 33 Pt    0.00232   -0.01563    0.01155
 34 Pt    0.01702   -0.00665    0.05419
 35 Pt   -0.00701   -0.00499    0.01935
 36 N     0.10452    0.08490   -0.01235
 37 O    -0.01436   -0.01470    0.09548
 38 C     0.05056    0.04110    0.00895
 39 N    -0.00151   -0.00211   -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     Pt     Pt                     
             Pt     Pt     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      7.068026    2.382498   19.031732    ( 0.0000,  0.0000,  0.0000)
  37 O      5.519035    1.988277   20.831652    ( 0.0000,  0.0000,  0.0000)
  38 C      6.227845    2.176028   19.897422    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162983    0.830393   17.958989    ( 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  20:45:22  -4.53   +inf  -230.240589    3      1      
iter:   2  20:50:00  -5.19  -3.51  -230.241054    2      1      
iter:   3  20:54:38  -5.97  -3.55  -230.239369    2      1      
iter:   4  20:59:16  -5.99  -4.16  -230.239392    3      1      
iter:   5  21:03:54  -6.31  -4.40  -230.239134    3      1      
iter:   6  21:08:31  -7.06  -4.57  -230.239109    2      1      
iter:   7  21:13:09  -6.99  -4.60  -230.239101    2      1      
iter:   8  21:17:47  -6.87  -4.75  -230.239050    2      1      
iter:   9  21:22:25  -7.21  -4.77  -230.239035    2      1      
iter:  10  21:27:03  -7.55  -4.87  -230.239032    2      1      

Converged after 10 iterations.

Dipole moment: (-3.471408, -4.746145, -0.542975) |e|*Ang

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

Kinetic:       -356.055828
Potential:     +255.583337
External:        +0.000000
XC:            -111.409621
Entropy (-ST):   -2.031588
Local:          -17.341126
--------------------------
Free energy:   -231.254826
Extrapolated:  -230.239032

Fermi level: -5.98537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34984    0.21656
  0   297     -6.33269    0.21554
  0   298     -6.30170    0.21321
  0   299     -6.28073    0.21121

  1   296     -6.03744    0.27881
  1   297     -6.01180    0.25143
  1   298     -5.98809    0.22524
  1   299     -5.92258    0.15466



Forces in eV/Ang:
  0 Pt    0.02805   -0.01668   -0.07500
  1 Pt    0.02420    0.00985   -0.18018
  2 Pt   -0.02176   -0.00170   -0.07562
  3 Pt    0.00473   -0.01898   -0.08781
  4 Pt   -0.00190   -0.03501   -0.07547
  5 Pt    0.02661    0.00264   -0.10027
  6 Pt    0.02435    0.00532   -0.07581
  7 Pt    0.00489    0.01861   -0.07054
  8 Pt   -0.00335   -0.00260   -0.08633
  9 Pt   -0.07897   -0.00906    0.02727
 10 Pt   -0.01643    0.03058    0.12213
 11 Pt    0.00444    0.02154    0.16139
 12 Pt    0.00837    0.06821    0.00645
 13 Pt   -0.01604    0.03687    0.15455
 14 Pt   -0.08746   -0.02578    0.09224
 15 Pt   -0.03664    0.00755    0.01137
 16 Pt   -0.07581    0.00545    0.02035
 17 Pt    0.03549    0.02795    0.00570
 18 Pt    0.02269   -0.00279   -0.03065
 19 Pt   -0.00002   -0.00652    0.00556
 20 Pt   -0.04382   -0.01153   -0.04560
 21 Pt    0.00218    0.00455    0.00721
 22 Pt   -0.00038   -0.00291    0.00936
 23 Pt   -0.00135   -0.07472    0.10607
 24 Pt   -0.00141    0.00108   -0.00394
 25 Pt    0.00437    0.00509    0.02944
 26 Pt    0.00125    0.01030   -0.00712
 27 Pt    0.03261   -0.01749   -0.00249
 28 Pt   -0.03954   -0.03127    0.02220
 29 Pt   -0.01764   -0.04112   -0.02344
 30 Pt    0.00796    0.01527    0.00140
 31 Pt    0.01052    0.02329    0.01503
 32 Pt   -0.03941   -0.05361    0.01361
 33 Pt    0.00245   -0.01569    0.01256
 34 Pt    0.01709   -0.00721    0.05733
 35 Pt   -0.00726   -0.00452    0.02017
 36 N     0.06342    0.06429    0.03135
 37 O     0.00425   -0.02613    0.08859
 38 C     0.07250    0.02496   -0.00713
 39 N    -0.00368   -0.00251   -0.01020

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     Pt     Pt                     
             Pt     Pt     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      7.072667    2.376002   19.031415    ( 0.0000,  0.0000,  0.0000)
  37 O      5.521291    1.981707   20.833208    ( 0.0000,  0.0000,  0.0000)
  38 C      6.232290    2.172812   19.898551    ( 0.0000,  0.0000,  0.0000)
  39 N      4.163010    0.830511   17.958806    ( 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  21:54:55  -3.63   +inf  -230.244273    3      1      
iter:   2  21:59:33  -4.63  -3.45  -230.242302    3      1      
iter:   3  22:04:12  -5.31  -3.56  -230.241242    3      1      
iter:   4  22:08:51  -5.26  -3.85  -230.239399    3      1      
iter:   5  22:13:31  -5.41  -3.94  -230.239501    3      1      
iter:   6  22:18:10  -6.16  -4.13  -230.239482    2      1      
iter:   7  22:22:48  -6.19  -4.12  -230.239109    3      1      
iter:   8  22:27:26  -5.94  -4.28  -230.238789    3      1      
iter:   9  22:32:04  -6.59  -4.27  -230.238843    2      1      
iter:  10  22:36:42  -6.40  -4.30  -230.238887    2      1      
iter:  11  22:41:19  -6.52  -4.54  -230.238880    2      1      
iter:  12  22:45:57  -7.07  -4.59  -230.238875    2      1      
iter:  13  22:50:35  -6.99  -4.64  -230.238878    2      1      
iter:  14  22:55:12  -7.06  -4.72  -230.238869    2      1      
iter:  15  22:59:50  -7.49  -4.74  -230.238877    2      1      

Converged after 15 iterations.

Dipole moment: (-3.470392, -4.744263, -0.545644) |e|*Ang

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

Kinetic:       -356.113902
Potential:     +255.591962
External:        +0.000000
XC:            -111.358762
Entropy (-ST):   -2.031615
Local:          -17.342367
--------------------------
Free energy:   -231.254684
Extrapolated:  -230.238877

Fermi level: -5.98726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35174    0.21656
  0   297     -6.33454    0.21553
  0   298     -6.30366    0.21321
  0   299     -6.28252    0.21120

  1   296     -6.03936    0.27884
  1   297     -6.01373    0.25146
  1   298     -5.98996    0.22523
  1   299     -5.92433    0.15452



Forces in eV/Ang:
  0 Pt    0.02801   -0.01706   -0.07368
  1 Pt    0.02411    0.01014   -0.17860
  2 Pt   -0.02177   -0.00191   -0.07425
  3 Pt    0.00501   -0.01877   -0.08662
  4 Pt   -0.00199   -0.03482   -0.07443
  5 Pt    0.02648    0.00274   -0.09955
  6 Pt    0.02445    0.00534   -0.07438
  7 Pt    0.00461    0.01856   -0.06934
  8 Pt   -0.00325   -0.00247   -0.08509
  9 Pt   -0.07857   -0.00935    0.02742
 10 Pt   -0.01704    0.03008    0.12225
 11 Pt    0.00460    0.02028    0.16133
 12 Pt    0.00820    0.06868    0.00681
 13 Pt   -0.01684    0.03740    0.15426
 14 Pt   -0.08633   -0.02530    0.09254
 15 Pt   -0.03709    0.00754    0.01182
 16 Pt   -0.07574    0.00634    0.02077
 17 Pt    0.03593    0.02768    0.00634
 18 Pt    0.02443   -0.00362   -0.02924
 19 Pt   -0.00015   -0.00625    0.00879
 20 Pt   -0.04372   -0.01116   -0.04028
 21 Pt    0.00289    0.00482    0.00969
 22 Pt   -0.00152   -0.00245    0.01233
 23 Pt   -0.00138   -0.07578    0.11185
 24 Pt   -0.00130    0.00031   -0.00121
 25 Pt    0.00399    0.00504    0.03210
 26 Pt    0.00149    0.01016   -0.00476
 27 Pt    0.03434   -0.01990   -0.01520
 28 Pt   -0.03680   -0.02965    0.01766
 29 Pt   -0.02213   -0.04111   -0.03195
 30 Pt    0.00865    0.01591   -0.00646
 31 Pt    0.01514    0.02334    0.01677
 32 Pt   -0.04408   -0.04358    0.01184
 33 Pt    0.00239   -0.01612    0.00588
 34 Pt    0.01964   -0.01212    0.05793
 35 Pt   -0.00936   -0.00645    0.01774
 36 N     0.00307    0.10450    0.06031
 37 O     0.11238    0.03568   -0.07386
 38 C    -0.03501    0.02252    0.07532
 39 N    -0.00499   -0.00398   -0.00903

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     Pt     Pt                     
             Pt     Pt     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      7.071866    2.377506   19.031580    ( 0.0000,  0.0000,  0.0000)
  37 O      5.521025    1.982912   20.832550    ( 0.0000,  0.0000,  0.0000)
  38 C      6.231123    2.172943   19.898097    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162835    0.830407   17.958639    ( 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  23:13:57  -4.86   +inf  -230.238309    3      1      
iter:   2  23:18:35  -5.68  -3.83  -230.238811    3      1      
iter:   3  23:23:15  -6.23  -3.97  -230.238714    2      1      
iter:   4  23:27:54  -6.29  -4.22  -230.239065    3      1      
iter:   5  23:32:34  -6.33  -4.50  -230.238886    3      1      
iter:   6  23:37:13  -6.93  -4.67  -230.238900    2      1      
iter:   7  23:41:51  -7.20  -4.70  -230.238961    2      1      
iter:   8  23:46:30  -7.61  -4.86  -230.238966    2      1      

Converged after 8 iterations.

Dipole moment: (-3.471354, -4.745236, -0.543989) |e|*Ang

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

Kinetic:       -355.988057
Potential:     +255.469290
External:        +0.000000
XC:            -111.384781
Entropy (-ST):   -2.031609
Local:          -17.319614
--------------------------
Free energy:   -231.254771
Extrapolated:  -230.238966

Fermi level: -5.98613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35054    0.21656
  0   297     -6.33343    0.21554
  0   298     -6.30243    0.21320
  0   299     -6.28153    0.21121

  1   296     -6.03834    0.27894
  1   297     -6.01257    0.25143
  1   298     -5.98885    0.22524
  1   299     -5.92323    0.15455



Forces in eV/Ang:
  0 Pt    0.02809   -0.01644   -0.07440
  1 Pt    0.02419    0.01004   -0.17916
  2 Pt   -0.02175   -0.00131   -0.07504
  3 Pt    0.00446   -0.01910   -0.08744
  4 Pt   -0.00152   -0.03507   -0.07508
  5 Pt    0.02653    0.00268   -0.09992
  6 Pt    0.02452    0.00532   -0.07509
  7 Pt    0.00510    0.01835   -0.07008
  8 Pt   -0.00377   -0.00277   -0.08589
  9 Pt   -0.07859   -0.00934    0.02666
 10 Pt   -0.01653    0.03053    0.12160
 11 Pt    0.00434    0.02174    0.16053
 12 Pt    0.00853    0.06803    0.00614
 13 Pt   -0.01588    0.03690    0.15365
 14 Pt   -0.08775   -0.02573    0.09164
 15 Pt   -0.03634    0.00752    0.01113
 16 Pt   -0.07585    0.00553    0.02013
 17 Pt    0.03531    0.02800    0.00545
 18 Pt    0.02342   -0.00283   -0.03137
 19 Pt    0.00038   -0.00660    0.00640
 20 Pt   -0.04321   -0.01024   -0.04254
 21 Pt    0.00178    0.00437    0.00791
 22 Pt   -0.00001   -0.00335    0.01132
 23 Pt   -0.00176   -0.07682    0.11068
 24 Pt   -0.00165    0.00143   -0.00312
 25 Pt    0.00496    0.00448    0.03005
 26 Pt    0.00075    0.01013   -0.00657
 27 Pt    0.03101   -0.01527   -0.00339
 28 Pt   -0.03956   -0.03037    0.01856
 29 Pt   -0.01733   -0.04121   -0.02763
 30 Pt    0.00596    0.01396   -0.00154
 31 Pt    0.00881    0.02101    0.00289
 32 Pt   -0.03734   -0.05367    0.00495
 33 Pt    0.00202   -0.01472    0.00883
 34 Pt    0.01703   -0.00597    0.04756
 35 Pt   -0.00669   -0.00470    0.01511
 36 N     0.04660    0.07230    0.04045
 37 O     0.07640    0.03907   -0.05100
 38 C    -0.01495    0.02492    0.03797
 39 N    -0.00893   -0.00877   -0.01499

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     Pt     Pt                     
             Pt     Pt     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      7.074081    2.376064   19.031866    ( 0.0000,  0.0000,  0.0000)
  37 O      5.522511    1.981568   20.831284    ( 0.0000,  0.0000,  0.0000)
  38 C      6.231369    2.170665   19.897397    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162445    0.830150   17.958244    ( 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  -4.36   +inf  -230.246929    3      1      
iter:   2  00:18:45  -4.71  -3.20  -230.245016    3      1      
iter:   3  00:23:23  -5.57  -3.24  -230.239293    2      1      
iter:   4  00:28:01  -5.44  -4.09  -230.238829    3      1      
iter:   5  00:32:40  -6.03  -4.23  -230.238912    3      1      
iter:   6  00:37:19  -6.26  -4.36  -230.239023    2      1      
iter:   7  00:41:57  -6.55  -4.51  -230.238897    2      1      
iter:   8  00:46:35  -7.17  -4.67  -230.238914    2      1      
iter:   9  00:51:13  -7.30  -4.76  -230.238967    2      1      
iter:  10  00:55:50  -7.16  -4.78  -230.238980    2      1      
iter:  11  01:00:27  -7.28  -4.73  -230.238987    2      1      
iter:  12  01:05:04  -7.63  -4.91  -230.238960    2      1      

Converged after 12 iterations.

Dipole moment: (-3.473775, -4.747641, -0.540476) |e|*Ang

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

Kinetic:       -356.069301
Potential:     +255.563086
External:        +0.000000
XC:            -111.390711
Entropy (-ST):   -2.031488
Local:          -17.326292
--------------------------
Free energy:   -231.254704
Extrapolated:  -230.238960

Fermi level: -5.98286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34735    0.21656
  0   297     -6.33009    0.21553
  0   298     -6.29929    0.21321
  0   299     -6.27818    0.21120

  1   296     -6.03495    0.27882
  1   297     -6.00927    0.25139
  1   298     -5.98554    0.22519
  1   299     -5.92007    0.15465



Forces in eV/Ang:
  0 Pt    0.02786   -0.01658   -0.07542
  1 Pt    0.02414    0.01034   -0.18013
  2 Pt   -0.02154   -0.00175   -0.07592
  3 Pt    0.00475   -0.01899   -0.08837
  4 Pt   -0.00191   -0.03516   -0.07598
  5 Pt    0.02670    0.00233   -0.10111
  6 Pt    0.02414    0.00550   -0.07597
  7 Pt    0.00477    0.01860   -0.07090
  8 Pt   -0.00308   -0.00258   -0.08677
  9 Pt   -0.07890   -0.00888    0.02804
 10 Pt   -0.01657    0.03041    0.12299
 11 Pt    0.00435    0.02111    0.16226
 12 Pt    0.00814    0.06826    0.00761
 13 Pt   -0.01630    0.03667    0.15605
 14 Pt   -0.08689   -0.02572    0.09369
 15 Pt   -0.03716    0.00760    0.01283
 16 Pt   -0.07551    0.00603    0.02186
 17 Pt    0.03569    0.02790    0.00685
 18 Pt    0.02379   -0.00282   -0.03233
 19 Pt   -0.00047   -0.00584    0.00502
 20 Pt   -0.04300   -0.01007   -0.04454
 21 Pt    0.00192    0.00426    0.00777
 22 Pt   -0.00018   -0.00280    0.01042
 23 Pt   -0.00168   -0.07654    0.11025
 24 Pt   -0.00108    0.00097   -0.00381
 25 Pt    0.00405    0.00433    0.02991
 26 Pt    0.00117    0.00929   -0.00809
 27 Pt    0.03268   -0.01851   -0.00408
 28 Pt   -0.04801   -0.03629    0.01756
 29 Pt   -0.01656   -0.04179   -0.02623
 30 Pt    0.00736    0.01641   -0.00036
 31 Pt    0.01380    0.02611    0.01458
 32 Pt   -0.04215   -0.04994    0.01697
 33 Pt    0.00276   -0.01598    0.01281
 34 Pt    0.01840   -0.01012    0.05957
 35 Pt   -0.00851   -0.00657    0.02096
 36 N     0.00549    0.06424    0.06611
 37 O     0.00247   -0.00959    0.05891
 38 C     0.10831    0.04487   -0.05839
 39 N     0.00391    0.00155    0.00372

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     Pt     Pt                     
             Pt     Pt     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      7.078641    2.370885   19.032179    ( 0.0000,  0.0000,  0.0000)
  37 O      5.525944    1.976090   20.829874    ( 0.0000,  0.0000,  0.0000)
  38 C      6.234271    2.165531   19.896606    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161987    0.829958   17.957794    ( 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  -3.72   +inf  -230.238932    3      1      
iter:   2  01:23:49  -4.85  -3.71  -230.239066    3      1      
iter:   3  01:28:29  -5.47  -3.86  -230.239320    3      1      
iter:   4  01:33:07  -5.66  -3.93  -230.239212    3      1      
iter:   5  01:37:46  -5.65  -3.95  -230.238477    2      1      
iter:   6  01:42:24  -6.09  -4.16  -230.238485    2      1      
iter:   7  01:47:03  -6.05  -4.20  -230.238766    3      1      
iter:   8  01:51:41  -6.25  -4.41  -230.238631    2      1      
iter:   9  01:56:19  -6.52  -4.45  -230.238631    2      1      
iter:  10  02:00:58  -6.63  -4.51  -230.238710    2      1      
iter:  11  02:05:33  -6.88  -4.61  -230.238684    2      1      
iter:  12  02:10:00  -7.19  -4.65  -230.238669    2      1      
iter:  13  02:14:27  -7.49  -4.77  -230.238615    2      1      

Converged after 13 iterations.

Dipole moment: (-3.475579, -4.749343, -0.538214) |e|*Ang

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

Kinetic:       -355.966611
Potential:     +255.477682
External:        +0.000000
XC:            -111.404860
Entropy (-ST):   -2.031502
Local:          -17.329076
--------------------------
Free energy:   -231.254366
Extrapolated:  -230.238615

Fermi level: -5.98095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34538    0.21656
  0   297     -6.32809    0.21552
  0   298     -6.29733    0.21321
  0   299     -6.27631    0.21121

  1   296     -6.03314    0.27893
  1   297     -6.00734    0.25137
  1   298     -5.98360    0.22516
  1   299     -5.91816    0.15466



Forces in eV/Ang:
  0 Pt    0.02800   -0.01719   -0.07619
  1 Pt    0.02401    0.01049   -0.18121
  2 Pt   -0.02169   -0.00227   -0.07681
  3 Pt    0.00527   -0.01905   -0.08920
  4 Pt   -0.00225   -0.03528   -0.07689
  5 Pt    0.02655    0.00224   -0.10156
  6 Pt    0.02412    0.00582   -0.07692
  7 Pt    0.00446    0.01909   -0.07143
  8 Pt   -0.00285   -0.00199   -0.08754
  9 Pt   -0.07916   -0.00920    0.02738
 10 Pt   -0.01665    0.03001    0.12229
 11 Pt    0.00437    0.02031    0.16179
 12 Pt    0.00828    0.06872    0.00707
 13 Pt   -0.01663    0.03705    0.15579
 14 Pt   -0.08656   -0.02542    0.09344
 15 Pt   -0.03742    0.00759    0.01237
 16 Pt   -0.07559    0.00648    0.02148
 17 Pt    0.03602    0.02796    0.00635
 18 Pt    0.02519   -0.00375   -0.03326
 19 Pt   -0.00075   -0.00600    0.00632
 20 Pt   -0.04321   -0.00995   -0.04303
 21 Pt    0.00215    0.00433    0.00871
 22 Pt   -0.00046   -0.00253    0.01112
 23 Pt   -0.00200   -0.07710    0.11260
 24 Pt   -0.00087    0.00097   -0.00284
 25 Pt    0.00382    0.00461    0.03125
 26 Pt    0.00130    0.00931   -0.00720
 27 Pt    0.03470   -0.02160   -0.00914
 28 Pt   -0.05417   -0.04050    0.01336
 29 Pt   -0.01861   -0.04388   -0.03103
 30 Pt    0.00904    0.01741   -0.00218
 31 Pt    0.01676    0.02936    0.01915
 32 Pt   -0.04425   -0.04461    0.02378
 33 Pt    0.00314   -0.01654    0.01319
 34 Pt    0.01975   -0.01320    0.06520
 35 Pt   -0.00999   -0.00695    0.02300
 36 N    -0.03315    0.10229    0.04263
 37 O    -0.04377   -0.02608    0.11208
 38 C     0.14814    0.06380   -0.10666
 39 N     0.01194    0.00623    0.01158

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     Pt     Pt                     
             Pt     Pt     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      7.083430    2.364813   19.031794    ( 0.0000,  0.0000,  0.0000)
  37 O      5.529427    1.968523   20.828577    ( 0.0000,  0.0000,  0.0000)
  38 C      6.238453    2.159345   19.895399    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161603    0.829860   17.957361    ( 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  02:46:47  -3.56   +inf  -230.241607    3      1      
iter:   2  02:51:25  -4.62  -3.45  -230.241264    3      1      
iter:   3  02:56:03  -5.47  -3.45  -230.239180    2      1      
iter:   4  03:00:42  -5.67  -3.92  -230.238400    3      1      
iter:   5  03:05:20  -5.82  -4.09  -230.238575    2      1      
iter:   6  03:09:57  -6.09  -4.14  -230.238548    2      1      
iter:   7  03:14:35  -5.70  -4.15  -230.238165    2      1      
iter:   8  03:19:13  -6.17  -4.46  -230.238171    2      1      
iter:   9  03:23:51  -6.51  -4.47  -230.238287    2      1      
iter:  10  03:28:28  -6.96  -4.57  -230.238250    2      1      
iter:  11  03:33:06  -7.26  -4.65  -230.238194    2      1      
iter:  12  03:37:41  -7.46  -4.70  -230.238155    2      1      

Converged after 12 iterations.

Dipole moment: (-3.476353, -4.749347, -0.538028) |e|*Ang

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

Kinetic:       -355.899412
Potential:     +255.417323
External:        +0.000000
XC:            -111.405621
Entropy (-ST):   -2.031433
Local:          -17.334728
--------------------------
Free energy:   -231.253871
Extrapolated:  -230.238155

Fermi level: -5.98085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34518    0.21656
  0   297     -6.32804    0.21553
  0   298     -6.29717    0.21321
  0   299     -6.27629    0.21122

  1   296     -6.03310    0.27900
  1   297     -6.00727    0.25141
  1   298     -5.98350    0.22518
  1   299     -5.91808    0.15468



Forces in eV/Ang:
  0 Pt    0.02801   -0.01717   -0.07628
  1 Pt    0.02378    0.01085   -0.18118
  2 Pt   -0.02154   -0.00237   -0.07688
  3 Pt    0.00514   -0.01920   -0.08919
  4 Pt   -0.00222   -0.03540   -0.07679
  5 Pt    0.02669    0.00207   -0.10131
  6 Pt    0.02402    0.00611   -0.07682
  7 Pt    0.00445    0.01926   -0.07119
  8 Pt   -0.00284   -0.00197   -0.08724
  9 Pt   -0.07952   -0.00930    0.02566
 10 Pt   -0.01660    0.02990    0.12116
 11 Pt    0.00445    0.02053    0.16014
 12 Pt    0.00832    0.06890    0.00579
 13 Pt   -0.01616    0.03715    0.15468
 14 Pt   -0.08682   -0.02528    0.09191
 15 Pt   -0.03728    0.00746    0.01095
 16 Pt   -0.07555    0.00640    0.02000
 17 Pt    0.03590    0.02777    0.00494
 18 Pt    0.02711   -0.00493   -0.03518
 19 Pt   -0.00070   -0.00646    0.00791
 20 Pt   -0.04374   -0.00998   -0.04198
 21 Pt    0.00235    0.00412    0.00932
 22 Pt   -0.00086   -0.00275    0.01118
 23 Pt   -0.00227   -0.07834    0.11388
 24 Pt   -0.00094    0.00137   -0.00133
 25 Pt    0.00398    0.00536    0.03268
 26 Pt    0.00127    0.00992   -0.00583
 27 Pt    0.03634   -0.02302   -0.01256
 28 Pt   -0.05757   -0.04224    0.01004
 29 Pt   -0.02179   -0.04571   -0.03527
 30 Pt    0.01019    0.01709   -0.00420
 31 Pt    0.01727    0.02938    0.02000
 32 Pt   -0.04150   -0.04260    0.01698
 33 Pt    0.00269   -0.01629    0.01160
 34 Pt    0.02025   -0.01356    0.06449
 35 Pt   -0.01027   -0.00617    0.02178
 36 N    -0.01510    0.12046    0.04735
 37 O    -0.02205   -0.01279    0.08272
 38 C     0.11285    0.04774   -0.05694
 39 N     0.01693    0.00730    0.01985

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     Pt     Pt                     
             Pt     Pt     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      7.089340    2.356540   19.031972    ( 0.0000,  0.0000,  0.0000)
  37 O      5.533694    1.957460   20.827277    ( 0.0000,  0.0000,  0.0000)
  38 C      6.244798    2.151120   19.894849    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161552    0.829989   17.957339    ( 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  04:10:33  -3.28   +inf  -230.240926    3      1      
iter:   2  04:15:11  -4.42  -3.59  -230.239562    3      1      
iter:   3  04:19:48  -5.23  -3.68  -230.238808    2      1      
iter:   4  04:24:26  -5.74  -3.85  -230.238197    3      1      
iter:   5  04:29:03  -5.20  -3.97  -230.237875    2      1      
iter:   6  04:33:40  -5.33  -4.11  -230.237741    2      1      
iter:   7  04:38:17  -5.80  -4.12  -230.237465    2      1      
iter:   8  04:42:55  -6.15  -4.44  -230.237527    2      1      
iter:   9  04:47:32  -6.95  -4.42  -230.237546    2      1      
iter:  10  04:52:10  -6.89  -4.41  -230.237606    2      1      
iter:  11  04:56:48  -6.60  -4.54  -230.237607    2      1      
iter:  12  05:01:25  -6.97  -4.62  -230.237486    2      1      
iter:  13  05:05:59  -7.36  -4.73  -230.237507    2      1      
iter:  14  05:10:26  -7.49  -4.81  -230.237547    2      1      

Converged after 14 iterations.

Dipole moment: (-3.477246, -4.747319, -0.540149) |e|*Ang

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

Kinetic:       -355.948169
Potential:     +255.456992
External:        +0.000000
XC:            -111.396822
Entropy (-ST):   -2.031276
Local:          -17.333910
--------------------------
Free energy:   -231.253185
Extrapolated:  -230.237547

Fermi level: -5.98261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34694    0.21656
  0   297     -6.32987    0.21553
  0   298     -6.29903    0.21321
  0   299     -6.27798    0.21121

  1   296     -6.03469    0.27882
  1   297     -6.00903    0.25141
  1   298     -5.98527    0.22519
  1   299     -5.91984    0.15468



Forces in eV/Ang:
  0 Pt    0.02822   -0.01700   -0.07550
  1 Pt    0.02351    0.01104   -0.17987
  2 Pt   -0.02165   -0.00183   -0.07561
  3 Pt    0.00493   -0.01883   -0.08842
  4 Pt   -0.00170   -0.03483   -0.07582
  5 Pt    0.02647    0.00290   -0.10065
  6 Pt    0.02430    0.00541   -0.07604
  7 Pt    0.00476    0.01840   -0.07049
  8 Pt   -0.00358   -0.00269   -0.08637
  9 Pt   -0.07918   -0.00923    0.02690
 10 Pt   -0.01686    0.02989    0.12308
 11 Pt    0.00421    0.02064    0.16163
 12 Pt    0.00844    0.06842    0.00692
 13 Pt   -0.01605    0.03711    0.15539
 14 Pt   -0.08688   -0.02507    0.09277
 15 Pt   -0.03691    0.00743    0.01242
 16 Pt   -0.07546    0.00680    0.02165
 17 Pt    0.03544    0.02784    0.00695
 18 Pt    0.02757   -0.00499   -0.03827
 19 Pt    0.00054   -0.00585    0.00683
 20 Pt   -0.04314   -0.00871   -0.04182
 21 Pt    0.00166    0.00456    0.00815
 22 Pt   -0.00043   -0.00284    0.01132
 23 Pt   -0.00264   -0.08013    0.11592
 24 Pt   -0.00125    0.00162   -0.00363
 25 Pt    0.00449    0.00335    0.03094
 26 Pt    0.00120    0.00897   -0.00859
 27 Pt    0.03026   -0.01639   -0.00449
 28 Pt   -0.05761   -0.03826    0.00952
 29 Pt   -0.01608   -0.04572   -0.03036
 30 Pt    0.00499    0.01359   -0.00291
 31 Pt    0.01223    0.02464    0.00903
 32 Pt   -0.02622   -0.05822    0.01978
 33 Pt    0.00050   -0.01200    0.00913
 34 Pt    0.01675   -0.00664    0.05094
 35 Pt   -0.00461   -0.00568    0.01617
 36 N     0.04721    0.12315   -0.00599
 37 O     0.02576    0.04961    0.00427
 38 C     0.01741    0.04768    0.06169
 39 N     0.01876    0.00502    0.01627

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     Pt     Pt                     
             Pt     Pt     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      7.089271    2.356888   19.031758    ( 0.0000,  0.0000,  0.0000)
  37 O      5.532966    1.957808   20.827142    ( 0.0000,  0.0000,  0.0000)
  38 C      6.244766    2.151152   19.895018    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161846    0.830102   17.957678    ( 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  -5.52   +inf  -230.237414    2      1      
iter:   2  05:38:49  -6.08  -3.96  -230.237450    3      1      
iter:   3  05:43:30  -6.88  -3.98  -230.237401    2      1      
iter:   4  05:48:09  -7.05  -4.50  -230.237555    2      1      
iter:   5  05:52:48  -6.85  -4.68  -230.237536    2      1      
iter:   6  05:57:27  -7.63  -4.94  -230.237534    2      1      

Converged after 6 iterations.

Dipole moment: (-3.476259, -4.747547, -0.540071) |e|*Ang

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

Kinetic:       -356.164351
Potential:     +255.652800
External:        +0.000000
XC:            -111.371868
Entropy (-ST):   -2.031362
Local:          -17.338433
--------------------------
Free energy:   -231.253215
Extrapolated:  -230.237534

Fermi level: -5.98245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34679    0.21656
  0   297     -6.32971    0.21553
  0   298     -6.29886    0.21321
  0   299     -6.27790    0.21122

  1   296     -6.03462    0.27891
  1   297     -6.00888    0.25142
  1   298     -5.98514    0.22521
  1   299     -5.91961    0.15461



Forces in eV/Ang:
  0 Pt    0.02793   -0.01693   -0.07389
  1 Pt    0.02328    0.01105   -0.17808
  2 Pt   -0.02118   -0.00211   -0.07373
  3 Pt    0.00468   -0.01886   -0.08700
  4 Pt   -0.00184   -0.03489   -0.07427
  5 Pt    0.02691    0.00258   -0.09990
  6 Pt    0.02408    0.00577   -0.07457
  7 Pt    0.00460    0.01868   -0.06928
  8 Pt   -0.00320   -0.00271   -0.08506
  9 Pt   -0.07909   -0.00928    0.02703
 10 Pt   -0.01698    0.02973    0.12328
 11 Pt    0.00435    0.02036    0.16076
 12 Pt    0.00841    0.06841    0.00668
 13 Pt   -0.01640    0.03699    0.15489
 14 Pt   -0.08652   -0.02535    0.09208
 15 Pt   -0.03710    0.00764    0.01158
 16 Pt   -0.07537    0.00713    0.02090
 17 Pt    0.03556    0.02800    0.00594
 18 Pt    0.03086   -0.00671   -0.04273
 19 Pt   -0.00043   -0.00730    0.00582
 20 Pt   -0.04523   -0.00919   -0.04186
 21 Pt    0.00299    0.00345    0.00722
 22 Pt   -0.00127   -0.00358    0.01049
 23 Pt   -0.00328   -0.08059    0.11822
 24 Pt   -0.00096    0.00154   -0.00468
 25 Pt    0.00478    0.00681    0.03119
 26 Pt    0.00090    0.01148   -0.00713
 27 Pt    0.03543   -0.02175   -0.00190
 28 Pt   -0.05669   -0.04382    0.01234
 29 Pt   -0.01997   -0.04412   -0.02556
 30 Pt    0.00965    0.01800    0.00076
 31 Pt    0.01780    0.03261    0.01637
 32 Pt   -0.03476   -0.04680    0.01921
 33 Pt    0.00416   -0.01864    0.01548
 34 Pt    0.02091   -0.01432    0.06119
 35 Pt   -0.01266   -0.00568    0.02329
 36 N     0.04219    0.08236    0.02234
 37 O     0.02542    0.03410   -0.00654
 38 C     0.04319    0.01601    0.04712
 39 N     0.03085    0.01023    0.02207

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     Pt     Pt                     
             Pt     Pt     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      7.099977    2.348654   19.027300    ( 0.0000,  0.0000,  0.0000)
  37 O      5.525944    1.946583   20.820938    ( 0.0000,  0.0000,  0.0000)
  38 C      6.255131    2.136088   19.897356    ( 0.0000,  0.0000,  0.0000)
  39 N      4.168271    0.832725   17.964931    ( 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  06:20:50  -2.73   +inf  -230.333756    4      1      
iter:   2  06:25:28  -3.45  -2.70  -230.308059    3      1      
iter:   3  06:30:05  -4.15  -2.73  -230.247040    3      1      
iter:   4  06:34:43  -4.29  -3.26  -230.236146    3      1      
iter:   5  06:39:22  -4.55  -3.43  -230.236933    2      1      
iter:   6  06:44:00  -5.12  -3.54  -230.236359    3      1      
iter:   7  06:48:38  -4.99  -3.56  -230.232561    3      1      
iter:   8  06:53:16  -5.19  -3.81  -230.232169    3      1      
iter:   9  06:57:53  -5.60  -3.83  -230.232303    2      1      
iter:  10  07:02:31  -5.73  -3.81  -230.232316    3      1      
iter:  11  07:07:09  -5.67  -3.96  -230.232118    3      1      
iter:  12  07:11:47  -6.03  -4.13  -230.231941    2      1      
iter:  13  07:16:25  -6.22  -4.18  -230.231808    2      1      
iter:  14  07:21:03  -6.25  -4.26  -230.231992    2      1      
iter:  15  07:25:41  -6.70  -4.33  -230.232062    2      1      
iter:  16  07:30:19  -7.31  -4.39  -230.232012    2      1      
iter:  17  07:34:57  -6.50  -4.40  -230.231893    2      1      
iter:  18  07:39:34  -6.59  -4.56  -230.231942    2      1      
iter:  19  07:44:09  -7.07  -4.69  -230.231990    2      1      
iter:  20  07:48:37  -7.31  -4.75  -230.232046    2      1      
iter:  21  07:53:01  -7.43  -4.91  -230.232042    2      1      

Converged after 21 iterations.

Dipole moment: (-3.469376, -4.739967, -0.532310) |e|*Ang

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

Kinetic:       -357.571151
Potential:     +256.778521
External:        +0.000000
XC:            -111.081251
Entropy (-ST):   -2.031851
Local:          -17.342236
--------------------------
Free energy:   -231.247968
Extrapolated:  -230.232042

Fermi level: -5.97548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.33965    0.21655
  0   297     -6.32243    0.21551
  0   298     -6.29195    0.21322
  0   299     -6.27076    0.21120

  1   296     -6.02758    0.27884
  1   297     -6.00171    0.25120
  1   298     -5.97845    0.22552
  1   299     -5.91181    0.15377



Forces in eV/Ang:
  0 Pt    0.02825   -0.01672   -0.07603
  1 Pt    0.02298    0.01165   -0.18008
  2 Pt   -0.02196   -0.00191   -0.07588
  3 Pt    0.00521   -0.01887   -0.08869
  4 Pt   -0.00184   -0.03527   -0.07616
  5 Pt    0.02656    0.00299   -0.10103
  6 Pt    0.02412    0.00550   -0.07571
  7 Pt    0.00507    0.01814   -0.07108
  8 Pt   -0.00350   -0.00254   -0.08649
  9 Pt   -0.07935   -0.00886    0.02795
 10 Pt   -0.01657    0.02998    0.12402
 11 Pt    0.00366    0.02060    0.16234
 12 Pt    0.00905    0.06753    0.00747
 13 Pt   -0.01624    0.03712    0.15635
 14 Pt   -0.08722   -0.02502    0.09293
 15 Pt   -0.03533    0.00777    0.01094
 16 Pt   -0.07519    0.00708    0.02236
 17 Pt    0.03467    0.02849    0.00758
 18 Pt    0.03099   -0.00715   -0.04380
 19 Pt    0.00079   -0.00700    0.00883
 20 Pt   -0.04392   -0.00753   -0.04177
 21 Pt    0.00219    0.00389    0.00816
 22 Pt   -0.00178   -0.00461    0.01181
 23 Pt   -0.00421   -0.08300    0.12091
 24 Pt   -0.00234    0.00225   -0.00311
 25 Pt    0.00579    0.00581    0.03134
 26 Pt    0.00088    0.01077   -0.00684
 27 Pt    0.03628   -0.02064    0.00035
 28 Pt    0.03820    0.01485    0.06871
 29 Pt   -0.03291   -0.04040   -0.02233
 30 Pt    0.00947    0.01414    0.00104
 31 Pt    0.01344   -0.00128    0.02561
 32 Pt   -0.02930   -0.05459   -0.03344
 33 Pt    0.00162   -0.01536    0.01363
 34 Pt    0.01867   -0.00641    0.05664
 35 Pt   -0.00788   -0.00273    0.02103
 36 N    -0.27620   -0.00117    0.49105
 37 O     0.30657    0.07461   -0.19491
 38 C     0.05876    0.12254   -0.14672
 39 N    -0.09440   -0.03231   -0.11109

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     Pt     Pt                     
             Pt     Pt     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      7.091323    2.354912   19.031243    ( 0.0000,  0.0000,  0.0000)
  37 O      5.531704    1.955482   20.825039    ( 0.0000,  0.0000,  0.0000)
  38 C      6.246946    2.147792   19.895069    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162956    0.830553   17.958836    ( 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  08:02:43  -2.93   +inf  -230.289006    4      1      
iter:   2  08:07:21  -3.67  -2.80  -230.276997    3      1      
iter:   3  08:11:59  -4.27  -2.83  -230.247131    3      1      
iter:   4  08:16:37  -4.52  -3.22  -230.241789    3      1      
iter:   5  08:21:15  -4.56  -3.50  -230.238249    3      1      
iter:   6  08:25:53  -5.17  -3.74  -230.237411    2      1      
iter:   7  08:30:31  -5.08  -3.77  -230.237635    3      1      
iter:   8  08:35:08  -5.20  -3.89  -230.237848    3      1      
iter:   9  08:39:46  -5.93  -3.93  -230.237840    2      1      
iter:  10  08:44:23  -6.15  -3.94  -230.237690    2      1      
iter:  11  08:49:01  -5.78  -4.08  -230.237249    3      1      
iter:  12  08:53:38  -5.96  -4.24  -230.237111    2      1      
iter:  13  08:58:15  -6.57  -4.22  -230.237074    2      1      
iter:  14  09:02:53  -6.54  -4.32  -230.237116    2      1      
iter:  15  09:07:31  -6.60  -4.43  -230.237282    2      1      
iter:  16  09:12:08  -6.78  -4.52  -230.237257    2      1      
iter:  17  09:16:45  -7.25  -4.61  -230.237227    2      1      
iter:  18  09:21:17  -7.36  -4.65  -230.237153    2      1      
iter:  19  09:25:44  -7.34  -4.81  -230.237162    2      1      
iter:  20  09:30:11  -7.87  -4.91  -230.237178    2      1      

Converged after 20 iterations.

Dipole moment: (-3.475824, -4.745460, -0.538605) |e|*Ang

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

Kinetic:       -356.244568
Potential:     +255.697444
External:        +0.000000
XC:            -111.353181
Entropy (-ST):   -2.031466
Local:          -17.321140
--------------------------
Free energy:   -231.252911
Extrapolated:  -230.237178

Fermi level: -5.98112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34538    0.21655
  0   297     -6.32836    0.21553
  0   298     -6.29755    0.21322
  0   299     -6.27650    0.21121

  1   296     -6.03328    0.27889
  1   297     -6.00748    0.25134
  1   298     -5.98386    0.22526
  1   299     -5.91815    0.15447



Forces in eV/Ang:
  0 Pt    0.02840   -0.01695   -0.07472
  1 Pt    0.02372    0.01146   -0.17971
  2 Pt   -0.02214   -0.00132   -0.07516
  3 Pt    0.00541   -0.01939   -0.08772
  4 Pt   -0.00165   -0.03553   -0.07548
  5 Pt    0.02594    0.00264   -0.09998
  6 Pt    0.02456    0.00548   -0.07511
  7 Pt    0.00483    0.01843   -0.06983
  8 Pt   -0.00385   -0.00215   -0.08564
  9 Pt   -0.07944   -0.00945    0.02655
 10 Pt   -0.01676    0.02997    0.12160
 11 Pt    0.00438    0.02070    0.16117
 12 Pt    0.00884    0.06860    0.00675
 13 Pt   -0.01611    0.03738    0.15471
 14 Pt   -0.08724   -0.02526    0.09308
 15 Pt   -0.03651    0.00741    0.01210
 16 Pt   -0.07580    0.00658    0.02102
 17 Pt    0.03560    0.02788    0.00695
 18 Pt    0.03008   -0.00644   -0.04091
 19 Pt   -0.00049   -0.00668    0.00906
 20 Pt   -0.04401   -0.00914   -0.04005
 21 Pt    0.00280    0.00409    0.00912
 22 Pt   -0.00213   -0.00255    0.01157
 23 Pt   -0.00263   -0.08173    0.11899
 24 Pt   -0.00095    0.00103   -0.00207
 25 Pt    0.00356    0.00566    0.03128
 26 Pt    0.00152    0.01046   -0.00504
 27 Pt    0.03454   -0.01965   -0.00650
 28 Pt   -0.04480   -0.03507    0.01591
 29 Pt   -0.02052   -0.04235   -0.02689
 30 Pt    0.00931    0.01594   -0.00319
 31 Pt    0.01721    0.02608    0.01539
 32 Pt   -0.03095   -0.05293    0.00735
 33 Pt    0.00266   -0.01735    0.01052
 34 Pt    0.01984   -0.01232    0.05553
 35 Pt   -0.01039   -0.00471    0.01859
 36 N     0.01978    0.05718    0.07009
 37 O     0.07706    0.02881   -0.00783
 38 C     0.03913    0.01205    0.02117
 39 N     0.00812    0.00282    0.00622

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     Pt     Pt                     
             Pt     Pt     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      7.092648    2.353200   19.031198    ( 0.0000,  0.0000,  0.0000)
  37 O      5.531971    1.953668   20.823887    ( 0.0000,  0.0000,  0.0000)
  38 C      6.248022    2.145581   19.894696    ( 0.0000,  0.0000,  0.0000)
  39 N      4.163048    0.830608   17.959070    ( 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  09:53:55  -4.59   +inf  -230.237495    3      1      
iter:   2  09:58:33  -5.51  -3.79  -230.237550    2      1      
iter:   3  10:03:10  -6.32  -3.85  -230.237059    2      1      
iter:   4  10:07:48  -6.11  -4.28  -230.236840    2      1      
iter:   5  10:12:25  -6.60  -4.56  -230.236942    2      1      
iter:   6  10:17:02  -6.94  -4.70  -230.236997    2      1      
iter:   7  10:21:39  -7.03  -4.75  -230.236939    2      1      
iter:   8  10:26:13  -7.41  -4.88  -230.236945    2      1      

Converged after 8 iterations.

Dipole moment: (-3.475605, -4.745076, -0.538094) |e|*Ang

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

Kinetic:       -356.138179
Potential:     +255.603719
External:        +0.000000
XC:            -111.356821
Entropy (-ST):   -2.031485
Local:          -17.329921
--------------------------
Free energy:   -231.252687
Extrapolated:  -230.236945

Fermi level: -5.98070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34494    0.21655
  0   297     -6.32788    0.21553
  0   298     -6.29708    0.21321
  0   299     -6.27621    0.21122

  1   296     -6.03294    0.27898
  1   297     -6.00708    0.25137
  1   298     -5.98346    0.22529
  1   299     -5.91767    0.15442



Forces in eV/Ang:
  0 Pt    0.02806   -0.01712   -0.07487
  1 Pt    0.02309    0.01101   -0.17816
  2 Pt   -0.02124   -0.00247   -0.07432
  3 Pt    0.00469   -0.01829   -0.08779
  4 Pt   -0.00202   -0.03442   -0.07422
  5 Pt    0.02710    0.00319   -0.09962
  6 Pt    0.02404    0.00548   -0.07578
  7 Pt    0.00464    0.01842   -0.06966
  8 Pt   -0.00312   -0.00313   -0.08573
  9 Pt   -0.07925   -0.00901    0.02554
 10 Pt   -0.01680    0.03002    0.12193
 11 Pt    0.00409    0.02102    0.15994
 12 Pt    0.00881    0.06821    0.00491
 13 Pt   -0.01598    0.03708    0.15375
 14 Pt   -0.08726   -0.02514    0.09061
 15 Pt   -0.03638    0.00725    0.00995
 16 Pt   -0.07535    0.00676    0.01976
 17 Pt    0.03512    0.02785    0.00486
 18 Pt    0.02944   -0.00631   -0.04048
 19 Pt    0.00008   -0.00710    0.00769
 20 Pt   -0.04393   -0.00863   -0.04115
 21 Pt    0.00239    0.00376    0.00855
 22 Pt   -0.00113   -0.00355    0.01135
 23 Pt   -0.00323   -0.08185    0.11840
 24 Pt   -0.00111    0.00205   -0.00239
 25 Pt    0.00461    0.00589    0.03173
 26 Pt    0.00106    0.01092   -0.00670
 27 Pt    0.03444   -0.02017   -0.00666
 28 Pt   -0.03504   -0.02876    0.02161
 29 Pt   -0.02402   -0.04412   -0.03245
 30 Pt    0.00790    0.01614   -0.00266
 31 Pt    0.01573    0.02234    0.01453
 32 Pt   -0.02973   -0.05159    0.00826
 33 Pt    0.00270   -0.01611    0.01080
 34 Pt    0.01961   -0.01205    0.05709
 35 Pt   -0.00998   -0.00577    0.01950
 36 N     0.02695    0.03910    0.07512
 37 O     0.07948    0.00350   -0.00837
 38 C     0.04288    0.00498    0.02596
 39 N    -0.01059   -0.00603   -0.01617

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     Pt     Pt                     
             Pt     Pt     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      7.105890    2.336603   19.030758    ( 0.0000,  0.0000,  0.0000)
  37 O      5.535340    1.935326   20.813422    ( 0.0000,  0.0000,  0.0000)
  38 C      6.258262    2.124643   19.891016    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162641    0.830567   17.959769    ( 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  -2.65   +inf  -230.244912    3      1      
iter:   2  11:03:16  -3.71  -3.16  -230.243420    3      1      
iter:   3  11:07:54  -4.49  -3.19  -230.238908    2      1      
iter:   4  11:12:32  -4.35  -3.56  -230.235938    3      1      
iter:   5  11:17:09  -4.78  -3.70  -230.235402    3      1      
iter:   6  11:21:47  -5.02  -3.76  -230.234849    3      1      
iter:   7  11:26:25  -4.81  -3.87  -230.234404    3      1      
iter:   8  11:31:03  -5.49  -4.02  -230.234120    3      1      
iter:   9  11:35:41  -5.78  -4.04  -230.234111    3      1      
iter:  10  11:40:18  -6.40  -4.06  -230.234016    2      1      
iter:  11  11:44:56  -5.99  -4.09  -230.234040    2      1      
iter:  12  11:49:35  -6.17  -4.28  -230.233987    2      1      
iter:  13  11:54:13  -6.86  -4.40  -230.234002    2      1      
iter:  14  11:58:50  -7.05  -4.44  -230.234014    2      1      
iter:  15  12:03:28  -6.39  -4.48  -230.234009    2      1      
iter:  16  12:08:06  -7.05  -4.67  -230.234032    2      1      
iter:  17  12:12:41  -7.88  -4.69  -230.234021    2      1      

Converged after 17 iterations.

Dipole moment: (-3.479216, -4.749276, -0.530923) |e|*Ang

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

Kinetic:       -356.069498
Potential:     +255.555926
External:        +0.000000
XC:            -111.374594
Entropy (-ST):   -2.031389
Local:          -17.330160
--------------------------
Free energy:   -231.249715
Extrapolated:  -230.234021

Fermi level: -5.97405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.33809    0.21654
  0   297     -6.32124    0.21553
  0   298     -6.29051    0.21322
  0   299     -6.26951    0.21122

  1   296     -6.02619    0.27888
  1   297     -6.00034    0.25127
  1   298     -5.97684    0.22532
  1   299     -5.91100    0.15440



Forces in eV/Ang:
  0 Pt    0.02807   -0.01658   -0.07487
  1 Pt    0.02301    0.01297   -0.17937
  2 Pt   -0.02154   -0.00147   -0.07546
  3 Pt    0.00525   -0.01992   -0.08721
  4 Pt   -0.00173   -0.03630   -0.07498
  5 Pt    0.02642    0.00160   -0.09884
  6 Pt    0.02400    0.00636   -0.07407
  7 Pt    0.00454    0.01887   -0.06807
  8 Pt   -0.00327   -0.00195   -0.08416
  9 Pt   -0.08082   -0.00900    0.02517
 10 Pt   -0.01664    0.02977    0.12095
 11 Pt    0.00467    0.02060    0.15939
 12 Pt    0.00852    0.06923    0.00619
 13 Pt   -0.01540    0.03784    0.15473
 14 Pt   -0.08719   -0.02479    0.09226
 15 Pt   -0.03660    0.00719    0.01074
 16 Pt   -0.07562    0.00667    0.02101
 17 Pt    0.03566    0.02711    0.00630
 18 Pt    0.03300   -0.00682   -0.04630
 19 Pt   -0.00027   -0.00614    0.01029
 20 Pt   -0.04373   -0.00626   -0.03917
 21 Pt    0.00204    0.00383    0.00849
 22 Pt   -0.00188   -0.00321    0.01155
 23 Pt   -0.00357   -0.08565    0.12349
 24 Pt   -0.00109    0.00137   -0.00289
 25 Pt    0.00479    0.00472    0.03279
 26 Pt    0.00078    0.00894   -0.00583
 27 Pt    0.03243   -0.01895   -0.00431
 28 Pt   -0.03488   -0.02529    0.02208
 29 Pt   -0.02768   -0.04296   -0.02757
 30 Pt    0.00935    0.01273   -0.00659
 31 Pt    0.01613    0.01299    0.01697
 32 Pt   -0.02372   -0.06256    0.00863
 33 Pt   -0.00000   -0.01247    0.00952
 34 Pt    0.01846   -0.00855    0.05057
 35 Pt   -0.00600   -0.00184    0.01448
 36 N    -0.04521    0.11706    0.12147
 37 O     0.01025   -0.00123    0.11716
 38 C     0.07797    0.15711   -0.09376
 39 N    -0.00329   -0.00795   -0.02191

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     Pt     Pt                     
             Pt     Pt     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      7.103123    2.339069   19.031151    ( 0.0000,  0.0000,  0.0000)
  37 O      5.535010    1.938331   20.815661    ( 0.0000,  0.0000,  0.0000)
  38 C      6.255785    2.129009   19.891051    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162636    0.830546   17.959556    ( 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  12:45:20  -4.00   +inf  -230.239449    3      1      
iter:   2  12:49:59  -4.73  -3.33  -230.238225    3      1      
iter:   3  12:54:38  -5.51  -3.34  -230.235046    2      1      
iter:   4  12:59:17  -5.35  -3.96  -230.234882    2      1      
iter:   5  13:03:57  -5.89  -4.23  -230.234740    2      1      
iter:   6  13:08:36  -6.14  -4.35  -230.234640    2      1      
iter:   7  13:13:15  -6.30  -4.44  -230.234779    2      1      
iter:   8  13:17:55  -7.08  -4.63  -230.234751    2      1      
iter:   9  13:22:33  -7.05  -4.66  -230.234660    2      1      
iter:  10  13:27:11  -6.91  -4.61  -230.234693    2      1      
iter:  11  13:31:49  -6.96  -4.53  -230.234637    2      1      
iter:  12  13:36:26  -7.58  -4.83  -230.234637    2      1      

Converged after 12 iterations.

Dipole moment: (-3.479108, -4.747415, -0.534925) |e|*Ang

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

Kinetic:       -356.090384
Potential:     +255.580325
External:        +0.000000
XC:            -111.375347
Entropy (-ST):   -2.031448
Local:          -17.333508
--------------------------
Free energy:   -231.250361
Extrapolated:  -230.234637

Fermi level: -5.97795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34197    0.21654
  0   297     -6.32496    0.21552
  0   298     -6.29437    0.21321
  0   299     -6.27341    0.21122

  1   296     -6.03012    0.27891
  1   297     -6.00429    0.25132
  1   298     -5.98073    0.22531
  1   299     -5.91489    0.15439



Forces in eV/Ang:
  0 Pt    0.02873   -0.01683   -0.07551
  1 Pt    0.02289    0.01208   -0.17936
  2 Pt   -0.02204   -0.00088   -0.07516
  3 Pt    0.00517   -0.01899   -0.08845
  4 Pt   -0.00108   -0.03483   -0.07570
  5 Pt    0.02582    0.00370   -0.10072
  6 Pt    0.02489    0.00491   -0.07568
  7 Pt    0.00516    0.01750   -0.07031
  8 Pt   -0.00473   -0.00306   -0.08579
  9 Pt   -0.07895   -0.00946    0.02613
 10 Pt   -0.01692    0.03000    0.12281
 11 Pt    0.00352    0.02124    0.16103
 12 Pt    0.00965    0.06782    0.00611
 13 Pt   -0.01589    0.03737    0.15394
 14 Pt   -0.08789   -0.02464    0.09147
 15 Pt   -0.03552    0.00684    0.01163
 16 Pt   -0.07553    0.00710    0.02130
 17 Pt    0.03445    0.02810    0.00761
 18 Pt    0.03309   -0.00860   -0.04669
 19 Pt    0.00030   -0.00716    0.00768
 20 Pt   -0.04432   -0.00788   -0.04081
 21 Pt    0.00259    0.00460    0.00927
 22 Pt   -0.00181   -0.00265    0.01199
 23 Pt   -0.00411   -0.08477    0.12478
 24 Pt   -0.00113    0.00182   -0.00247
 25 Pt    0.00440    0.00502    0.03215
 26 Pt    0.00131    0.01019   -0.00738
 27 Pt    0.03304   -0.01920    0.00015
 28 Pt   -0.03739   -0.02959    0.02339
 29 Pt   -0.02492   -0.04403   -0.02353
 30 Pt    0.00548    0.01634   -0.00003
 31 Pt    0.01470    0.01973    0.01594
 32 Pt   -0.01600   -0.06000    0.00871
 33 Pt    0.00221   -0.01535    0.01360
 34 Pt    0.01884   -0.01015    0.05356
 35 Pt   -0.00886   -0.00644    0.02001
 36 N     0.01954    0.08224    0.06614
 37 O     0.03550   -0.00578    0.08009
 38 C     0.05240    0.06187   -0.01843
 39 N    -0.00479   -0.00355   -0.01630

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     Pt     Pt                     
             Pt     Pt     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      7.105462    2.334329   19.031416    ( 0.0000,  0.0000,  0.0000)
  37 O      5.536671    1.933460   20.815104    ( 0.0000,  0.0000,  0.0000)
  38 C      6.256045    2.125642   19.888887    ( 0.0000,  0.0000,  0.0000)
  39 N      4.162225    0.830458   17.959452    ( 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  -3.95   +inf  -230.235764    3      1      
iter:   2  14:04:20  -4.95  -3.78  -230.235100    3      1      
iter:   3  14:09:00  -5.61  -3.84  -230.234631    2      1      
iter:   4  14:13:40  -5.86  -4.00  -230.234151    3      1      
iter:   5  14:18:18  -5.91  -4.24  -230.234293    2      1      
iter:   6  14:22:56  -6.61  -4.34  -230.234291    2      1      
iter:   7  14:27:35  -6.71  -4.34  -230.234127    2      1      
iter:   8  14:32:13  -6.28  -4.53  -230.234029    2      1      
iter:   9  14:36:50  -6.64  -4.53  -230.234022    2      1      
iter:  10  14:41:28  -6.94  -4.56  -230.234071    2      1      
iter:  11  14:46:06  -7.19  -4.65  -230.234061    2      1      
iter:  12  14:50:43  -7.50  -4.81  -230.234066    2      1      

Converged after 12 iterations.

Dipole moment: (-3.478896, -4.746492, -0.536925) |e|*Ang

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

Kinetic:       -356.062168
Potential:     +255.552848
External:        +0.000000
XC:            -111.374649
Entropy (-ST):   -2.031272
Local:          -17.334461
--------------------------
Free energy:   -231.249702
Extrapolated:  -230.234066

Fermi level: -5.97968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34376    0.21654
  0   297     -6.32690    0.21553
  0   298     -6.29613    0.21322
  0   299     -6.27513    0.21122

  1   296     -6.03184    0.27890
  1   297     -6.00601    0.25132
  1   298     -5.98242    0.22527
  1   299     -5.91669    0.15446



Forces in eV/Ang:
  0 Pt    0.02769   -0.01764   -0.07493
  1 Pt    0.02325    0.01225   -0.18043
  2 Pt   -0.02134   -0.00339   -0.07563
  3 Pt    0.00544   -0.01886   -0.08790
  4 Pt   -0.00253   -0.03583   -0.07600
  5 Pt    0.02698    0.00190   -0.09952
  6 Pt    0.02317    0.00690   -0.07498
  7 Pt    0.00422    0.01962   -0.06969
  8 Pt   -0.00220   -0.00146   -0.08559
  9 Pt   -0.08150   -0.00873    0.02525
 10 Pt   -0.01604    0.02953    0.12136
 11 Pt    0.00489    0.02007    0.15997
 12 Pt    0.00818    0.06987    0.00616
 13 Pt   -0.01532    0.03786    0.15666
 14 Pt   -0.08668   -0.02470    0.09293
 15 Pt   -0.03762    0.00731    0.01032
 16 Pt   -0.07524    0.00634    0.02096
 17 Pt    0.03618    0.02688    0.00473
 18 Pt    0.03433   -0.00771   -0.04853
 19 Pt   -0.00105   -0.00602    0.01061
 20 Pt   -0.04427   -0.00659   -0.04040
 21 Pt    0.00225    0.00255    0.00807
 22 Pt   -0.00174   -0.00387    0.01037
 23 Pt   -0.00380   -0.08636    0.12239
 24 Pt   -0.00047    0.00238   -0.00225
 25 Pt    0.00365    0.00614    0.03327
 26 Pt    0.00135    0.01020   -0.00526
 27 Pt    0.03896   -0.02450   -0.01077
 28 Pt   -0.03822   -0.02973    0.02208
 29 Pt   -0.03588   -0.04491   -0.03263
 30 Pt    0.01138    0.01654   -0.00418
 31 Pt    0.01787    0.01863    0.02477
 32 Pt   -0.02303   -0.04805    0.01328
 33 Pt    0.00223   -0.01697    0.01234
 34 Pt    0.02181   -0.01450    0.06459
 35 Pt   -0.01152   -0.00539    0.02405
 36 N     0.00926    0.11036    0.02544
 37 O     0.05685   -0.01886    0.02730
 38 C    -0.00580    0.03728    0.07754
 39 N    -0.00292   -0.00357   -0.01483

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     Pt     Pt                     
             Pt     Pt     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      7.107889    2.327713   19.031778    ( 0.0000,  0.0000,  0.0000)
  37 O      5.538856    1.925555   20.813916    ( 0.0000,  0.0000,  0.0000)
  38 C      6.255804    2.120441   19.886683    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161643    0.830281   17.959217    ( 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  15:27:33  -3.62   +inf  -230.233879    3      1      
iter:   2  15:32:11  -4.66  -3.79  -230.233630    2      1      
iter:   3  15:36:50  -5.37  -3.81  -230.233492    2      1      
iter:   4  15:41:29  -5.74  -4.00  -230.233322    2      1      
iter:   5  15:46:08  -5.68  -4.16  -230.233254    2      1      
iter:   6  15:50:46  -5.74  -4.22  -230.233338    2      1      
iter:   7  15:55:23  -5.85  -4.42  -230.233162    2      1      
iter:   8  16:00:00  -6.66  -4.55  -230.233105    2      1      
iter:   9  16:04:38  -6.87  -4.64  -230.233144    2      1      
iter:  10  16:09:15  -6.98  -4.72  -230.233151    1      1      
iter:  11  16:13:53  -7.60  -4.71  -230.233149    2      1      

Converged after 11 iterations.

Dipole moment: (-3.480884, -4.747398, -0.536841) |e|*Ang

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

Kinetic:       -356.025801
Potential:     +255.522555
External:        +0.000000
XC:            -111.384240
Entropy (-ST):   -2.031065
Local:          -17.330130
--------------------------
Free energy:   -231.248682
Extrapolated:  -230.233149

Fermi level: -5.97942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34350    0.21654
  0   297     -6.32663    0.21553
  0   298     -6.29598    0.21323
  0   299     -6.27479    0.21121

  1   296     -6.03149    0.27881
  1   297     -6.00576    0.25132
  1   298     -5.98214    0.22525
  1   299     -5.91648    0.15451



Forces in eV/Ang:
  0 Pt    0.02740   -0.01822   -0.07565
  1 Pt    0.02319    0.01207   -0.17979
  2 Pt   -0.02104   -0.00415   -0.07576
  3 Pt    0.00543   -0.01865   -0.08771
  4 Pt   -0.00257   -0.03570   -0.07470
  5 Pt    0.02709    0.00174   -0.09841
  6 Pt    0.02298    0.00757   -0.07575
  7 Pt    0.00403    0.02008   -0.06853
  8 Pt   -0.00191   -0.00111   -0.08522
  9 Pt   -0.08112   -0.00907    0.02650
 10 Pt   -0.01591    0.02928    0.12322
 11 Pt    0.00427    0.02010    0.16131
 12 Pt    0.00852    0.06989    0.00756
 13 Pt   -0.01538    0.03789    0.15838
 14 Pt   -0.08705   -0.02421    0.09429
 15 Pt   -0.03734    0.00694    0.01153
 16 Pt   -0.07506    0.00664    0.02243
 17 Pt    0.03563    0.02722    0.00586
 18 Pt    0.03533   -0.00782   -0.05140
 19 Pt   -0.00093   -0.00583    0.00863
 20 Pt   -0.04444   -0.00533   -0.04138
 21 Pt    0.00218    0.00215    0.00756
 22 Pt   -0.00096   -0.00414    0.01026
 23 Pt   -0.00466   -0.08797    0.12561
 24 Pt   -0.00011    0.00240   -0.00401
 25 Pt    0.00364    0.00565    0.03221
 26 Pt    0.00105    0.01014   -0.00771
 27 Pt    0.04111   -0.02744   -0.01610
 28 Pt   -0.04467   -0.03581    0.01754
 29 Pt   -0.03949   -0.04540   -0.03827
 30 Pt    0.00969    0.02057   -0.00496
 31 Pt    0.02266    0.02410    0.02676
 32 Pt   -0.02391   -0.03709    0.02630
 33 Pt    0.00392   -0.01974    0.01249
 34 Pt    0.02516   -0.02157    0.07135
 35 Pt   -0.01626   -0.01104    0.02798
 36 N     0.00304    0.14042   -0.05621
 37 O     0.03310   -0.00493    0.03712
 38 C     0.00913    0.03347    0.11344
 39 N     0.00706    0.00220   -0.01289

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     Pt     Pt                     
             Pt     Pt     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      7.110700    2.319923   19.030834    ( 0.0000,  0.0000,  0.0000)
  37 O      5.539867    1.916143   20.811349    ( 0.0000,  0.0000,  0.0000)
  38 C      6.257660    2.112982   19.885358    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161395    0.830232   17.958992    ( 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  16:50:41  -3.44   +inf  -230.233274    2      1      
iter:   2  16:55:20  -4.55  -3.54  -230.233656    2      1      
iter:   3  16:59:59  -5.37  -3.58  -230.232723    2      1      
iter:   4  17:04:37  -5.59  -3.82  -230.232665    3      1      
iter:   5  17:09:15  -5.59  -4.04  -230.232039    2      1      
iter:   6  17:13:53  -6.00  -4.07  -230.231914    2      1      
iter:   7  17:18:31  -5.60  -4.08  -230.232078    2      1      
iter:   8  17:23:08  -6.01  -4.47  -230.232044    2      1      
iter:   9  17:27:45  -6.36  -4.42  -230.232076    2      1      
iter:  10  17:32:24  -6.90  -4.51  -230.232074    2      1      
iter:  11  17:37:01  -7.02  -4.57  -230.232061    2      1      
iter:  12  17:41:39  -7.31  -4.63  -230.232017    2      1      
iter:  13  17:46:13  -7.50  -4.71  -230.232004    2      1      

Converged after 13 iterations.

Dipole moment: (-3.481601, -4.748074, -0.534619) |e|*Ang

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

Kinetic:       -355.994014
Potential:     +255.496796
External:        +0.000000
XC:            -111.386770
Entropy (-ST):   -2.031050
Local:          -17.332491
--------------------------
Free energy:   -231.247530
Extrapolated:  -230.232004

Fermi level: -5.97765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.34153    0.21653
  0   297     -6.32488    0.21553
  0   298     -6.29415    0.21322
  0   299     -6.27304    0.21121

  1   296     -6.02978    0.27887
  1   297     -6.00406    0.25140
  1   298     -5.98040    0.22528
  1   299     -5.91469    0.15449



Forces in eV/Ang:
  0 Pt    0.02858   -0.01657   -0.07530
  1 Pt    0.02256    0.01331   -0.17946
  2 Pt   -0.02163   -0.00108   -0.07494
  3 Pt    0.00501   -0.01903   -0.08908
  4 Pt   -0.00112   -0.03496   -0.07694
  5 Pt    0.02609    0.00352   -0.10185
  6 Pt    0.02444    0.00510   -0.07560
  7 Pt    0.00509    0.01732   -0.07093
  8 Pt   -0.00447   -0.00350   -0.08633
  9 Pt   -0.08037   -0.00909    0.02592
 10 Pt   -0.01677    0.02961    0.12281
 11 Pt    0.00430    0.02018    0.16099
 12 Pt    0.00878    0.06842    0.00655
 13 Pt   -0.01578    0.03721    0.15499
 14 Pt   -0.08677   -0.02501    0.09247
 15 Pt   -0.03673    0.00751    0.01212
 16 Pt   -0.07525    0.00824    0.02195
 17 Pt    0.03529    0.02779    0.00788
 18 Pt    0.03691   -0.01022   -0.05317
 19 Pt   -0.00130   -0.00688    0.00802
 20 Pt   -0.04474   -0.00768   -0.04126
 21 Pt    0.00300    0.00389    0.00860
 22 Pt   -0.00277   -0.00255    0.01046
 23 Pt   -0.00387   -0.08844    0.12781
 24 Pt   -0.00054    0.00246   -0.00198
 25 Pt    0.00272    0.00672    0.03275
 26 Pt    0.00250    0.01035   -0.00720
 27 Pt    0.04081   -0.02985   -0.01806
 28 Pt   -0.04648   -0.03681    0.01583
 29 Pt   -0.04022   -0.04969   -0.04278
 30 Pt    0.01061    0.02039   -0.00580
 31 Pt    0.02284    0.02416    0.02770
 32 Pt   -0.02379   -0.03630    0.02147
 33 Pt    0.00283   -0.01708    0.01179
 34 Pt    0.02433   -0.02056    0.07168
 35 Pt   -0.01429   -0.00912    0.02784
 36 N    -0.02488    0.15400   -0.02976
 37 O     0.01725    0.01470    0.06217
 38 C     0.03159    0.03562    0.09280
 39 N     0.01122    0.00098   -0.00834

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     Pt     Pt                     
             Pt     Pt     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      7.116354    2.304492   19.029010    ( 0.0000,  0.0000,  0.0000)
  37 O      5.541829    1.897477   20.806222    ( 0.0000,  0.0000,  0.0000)
  38 C      6.261391    2.098100   19.882694    ( 0.0000,  0.0000,  0.0000)
  39 N      4.160911    0.830129   17.958567    ( 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  -2.85   +inf  -230.231252    2      1      
iter:   2  18:32:10  -3.99  -3.63  -230.231538    2      1      
iter:   3  18:36:50  -4.83  -3.67  -230.231384    2      1      
iter:   4  18:41:29  -5.16  -3.70  -230.230735    2      1      
iter:   5  18:46:08  -5.01  -3.79  -230.229641    3      1      
iter:   6  18:50:47  -5.00  -3.91  -230.229141    2      1      
iter:   7  18:55:26  -5.21  -4.13  -230.229180    2      1      
iter:   8  19:00:04  -5.81  -4.15  -230.229224    2      1      
iter:   9  19:04:43  -6.13  -4.23  -230.229019    2      1      
iter:  10  19:09:21  -6.49  -4.25  -230.229006    2      1      
iter:  11  19:14:00  -6.83  -4.33  -230.228955    2      1      
iter:  12  19:18:39  -6.79  -4.48  -230.229072    2      1      
iter:  13  19:23:17  -7.07  -4.57  -230.229081    2      1      
iter:  14  19:27:56  -7.22  -4.65  -230.229035    2      1      
iter:  15  19:32:35  -6.95  -4.75  -230.228979    2      1      
iter:  16  19:37:10  -7.43  -4.67  -230.228994    2      1      

Converged after 16 iterations.

Dipole moment: (-3.485342, -4.748444, -0.530751) |e|*Ang

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

Kinetic:       -355.867064
Potential:     +255.383180
External:        +0.000000
XC:            -111.396528
Entropy (-ST):   -2.031080
Local:          -17.333042
--------------------------
Free energy:   -231.244534
Extrapolated:  -230.228994

Fermi level: -5.97409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.33764    0.21651
  0   297     -6.32118    0.21552
  0   298     -6.29057    0.21322
  0   299     -6.26946    0.21121

  1   296     -6.02630    0.27896
  1   297     -6.00048    0.25138
  1   298     -5.97681    0.22525
  1   299     -5.91119    0.15455



Forces in eV/Ang:
  0 Pt    0.02811   -0.01640   -0.07611
  1 Pt    0.02237    0.01423   -0.17984
  2 Pt   -0.02100   -0.00144   -0.07576
  3 Pt    0.00481   -0.02004   -0.08911
  4 Pt   -0.00144   -0.03620   -0.07663
  5 Pt    0.02673    0.00166   -0.10100
  6 Pt    0.02397    0.00665   -0.07571
  7 Pt    0.00469    0.01875   -0.06989
  8 Pt   -0.00372   -0.00242   -0.08559
  9 Pt   -0.08149   -0.00942    0.02439
 10 Pt   -0.01623    0.02898    0.12197
 11 Pt    0.00477    0.01940    0.15966
 12 Pt    0.00832    0.06843    0.00605
 13 Pt   -0.01509    0.03681    0.15485
 14 Pt   -0.08681   -0.02562    0.09200
 15 Pt   -0.03731    0.00891    0.01148
 16 Pt   -0.07513    0.00924    0.02153
 17 Pt    0.03570    0.02852    0.00722
 18 Pt    0.03823   -0.01008   -0.05581
 19 Pt   -0.00071   -0.00653    0.01046
 20 Pt   -0.04454   -0.00618   -0.03983
 21 Pt    0.00224    0.00413    0.01063
 22 Pt   -0.00236   -0.00224    0.01427
 23 Pt   -0.00415   -0.09155    0.13525
 24 Pt   -0.00020    0.00245   -0.00401
 25 Pt    0.00384    0.00447    0.03402
 26 Pt    0.00123    0.00857   -0.00704
 27 Pt    0.02977   -0.01870    0.00177
 28 Pt   -0.05509   -0.03628    0.01055
 29 Pt   -0.02602   -0.04659   -0.02571
 30 Pt    0.00672    0.01391   -0.00513
 31 Pt    0.01794    0.01908    0.01387
 32 Pt   -0.01286   -0.06869    0.00707
 33 Pt    0.00040   -0.01153    0.01186
 34 Pt    0.01774   -0.00971    0.04904
 35 Pt   -0.00517   -0.00377    0.01531
 36 N     0.01529    0.11065    0.05273
 37 O    -0.01681    0.03877    0.06898
 38 C     0.06125    0.06682    0.06624
 39 N     0.02462    0.00442   -0.00177

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     Pt     Pt                     
             Pt     Pt     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      7.117636    2.301681   19.028883    ( 0.0000,  0.0000,  0.0000)
  37 O      5.541071    1.893841   20.805268    ( 0.0000,  0.0000,  0.0000)
  38 C      6.262265    2.096085   19.883493    ( 0.0000,  0.0000,  0.0000)
  39 N      4.161045    0.830218   17.958218    ( 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  20:05:01  -4.20   +inf  -230.234092    3      1      
iter:   2  20:09:39  -4.94  -3.43  -230.232286    3      1      
iter:   3  20:14:17  -5.67  -3.47  -230.229582    2      1      
iter:   4  20:18:56  -5.91  -4.01  -230.228731    3      1      
iter:   5  20:23:35  -6.12  -4.31  -230.228789    2      1      
iter:   6  20:28:13  -6.85  -4.43  -230.228778    2      1      
iter:   7  20:32:52  -6.93  -4.43  -230.228665    2      1      
iter:   8  20:37:31  -6.80  -4.65  -230.228574    2      1      
iter:   9  20:42:10  -6.87  -4.66  -230.228544    2      1      
iter:  10  20:46:48  -7.23  -4.71  -230.228548    2      1      
iter:  11  20:51:19  -7.39  -4.70  -230.228570    2      1      
iter:  12  20:55:50  -7.69  -4.89  -230.228587    2      1      

Converged after 12 iterations.

Dipole moment: (-3.484584, -4.748282, -0.528965) |e|*Ang

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

Kinetic:       -355.968386
Potential:     +255.469740
External:        +0.000000
XC:            -111.378835
Entropy (-ST):   -2.031047
Local:          -17.335582
--------------------------
Free energy:   -231.244111
Extrapolated:  -230.228587

Fermi level: -5.97224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.33582    0.21651
  0   297     -6.31945    0.21553
  0   298     -6.28883    0.21323
  0   299     -6.26755    0.21120

  1   296     -6.02436    0.27886
  1   297     -5.99871    0.25147
  1   298     -5.97499    0.22528
  1   299     -5.90939    0.15461


