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

User:   hao@node039.cluster
Date:   Fri May 21 19:15:38 2021
Arch:   x86_64
Pid:    64954
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  40

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

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

Initialize ...

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

  Using partial waves for Pt as LCAO basis

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

  Using partial waves for N as LCAO basis

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for C as LCAO basis

Reference energy: -18020069.972898

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 400

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 8*3+1=25 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

Densities:
  Coarse grid: 48*48*144 grid
  Fine grid: 96*96*288 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 96*96*288 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    8*3+1=25 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 104.53 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           
                  N                         
            Pt    PPt    PPt   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      7.196129    2.531171   19.025468    ( 0.0000,  0.0000,  0.0000)
  37 O      5.716271    2.750845   20.915436    ( 0.0000,  0.0000,  0.0000)
  38 C      6.393691    2.647232   19.944412    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166048    0.831779   17.960765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:22:38  +0.95   +inf  -246.358529    3      1      
iter:   2  19:28:03  -0.36  -1.42  -246.567366    36     1      
iter:   3  19:33:29  -1.10  -1.41  -244.178973    34     1      
iter:   4  19:38:45  -1.30  -1.43  -239.829763    36     1      
iter:   5  19:44:10  -1.29  -1.48  -233.549964    37     1      
iter:   6  19:49:35  -2.20  -1.64  -233.550015    3      1      
iter:   7  19:55:01  -2.69  -1.64  -232.806912    3      1      
iter:   8  20:00:26  -1.70  -1.68  -231.128122    37     1      
iter:   9  20:05:50  -2.08  -1.85  -230.481768    3      1      
iter:  10  20:11:04  -2.96  -1.98  -230.463669    3      1      
iter:  11  20:16:28  -2.85  -1.98  -230.379966    4      1      
iter:  12  20:21:52  -2.50  -2.06  -230.330939    4      1      
iter:  13  20:27:18  -2.50  -2.22  -230.421610    4      1      
iter:  14  20:32:42  -2.50  -2.32  -230.365026    4      1      
iter:  15  20:38:07  -3.15  -2.47  -230.355191    3      1      
iter:  16  20:43:25  -2.78  -2.48  -230.296336    4      1      
iter:  17  20:48:46  -3.56  -2.60  -230.283867    3      1      
iter:  18  20:54:11  -3.05  -2.63  -230.265143    3      1      
iter:  19  20:59:36  -3.21  -2.84  -230.265473    3      1      
iter:  20  21:05:02  -3.55  -3.00  -230.265661    3      1      
iter:  21  21:10:26  -4.13  -3.07  -230.263719    3      1      
iter:  22  21:15:53  -4.30  -3.10  -230.263370    3      1      
iter:  23  21:21:17  -4.23  -3.17  -230.264796    3      1      
iter:  24  21:26:33  -4.74  -3.28  -230.263972    2      1      
iter:  25  21:31:58  -4.59  -3.34  -230.264417    3      1      
iter:  26  21:37:24  -4.71  -3.51  -230.265433    2      1      
iter:  27  21:42:50  -4.99  -3.55  -230.265499    2      1      
iter:  28  21:48:16  -5.33  -3.55  -230.265537    2      1      
iter:  29  21:53:40  -5.54  -3.61  -230.265376    3      1      
iter:  30  21:58:55  -5.51  -3.67  -230.265267    3      1      
iter:  31  22:04:20  -5.71  -3.75  -230.265336    2      1      
iter:  32  22:09:47  -5.77  -3.79  -230.265541    2      1      
iter:  33  22:15:11  -6.14  -3.83  -230.265520    2      1      
iter:  34  22:20:36  -6.10  -3.86  -230.265392    2      1      
iter:  35  22:26:02  -6.08  -3.90  -230.265235    2      1      
iter:  36  22:31:19  -6.24  -3.96  -230.265159    2      1      
iter:  37  22:36:43  -6.40  -4.01  -230.265174    2      1      
iter:  38  22:42:08  -6.91  -4.05  -230.265175    2      1      
iter:  39  22:47:35  -7.03  -4.07  -230.265139    2      1      
iter:  40  22:53:00  -6.51  -4.09  -230.265031    2      1      
iter:  41  22:58:29  -6.91  -4.10  -230.265015    2      1      
iter:  42  23:03:56  -7.13  -4.10  -230.265045    2      1      
iter:  43  23:09:11  -6.59  -4.13  -230.265102    3      1      
iter:  44  23:14:33  -7.03  -4.23  -230.265086    2      1      
iter:  45  23:19:39  -7.20  -4.26  -230.265049    2      1      
iter:  46  23:24:44  -6.74  -4.33  -230.265037    2      1      
iter:  47  23:29:49  -7.12  -4.57  -230.265056    2      1      
iter:  48  23:34:54  -7.30  -4.73  -230.265069    2      1      
iter:  49  23:39:56  -7.63  -4.79  -230.265068    2      1      

Converged after 49 iterations.

Dipole moment: (-3.468805, -4.782220, -0.548866) |e|*Ang

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

Kinetic:       -355.499749
Potential:     +255.007326
External:        +0.000000
XC:            -111.383991
Entropy (-ST):   -2.033194
Local:          -17.372057
--------------------------
Free energy:   -231.281665
Extrapolated:  -230.265068

Fermi level: -5.99085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35564    0.21658
  0   297     -6.33976    0.21564
  0   298     -6.30694    0.21319
  0   299     -6.28738    0.21133

  1   296     -6.04323    0.27913
  1   297     -6.01637    0.25042
  1   298     -5.99203    0.22354
  1   299     -5.92772    0.15432



Forces in eV/Ang:
  0 Pt    0.02767   -0.01780   -0.07772
  1 Pt    0.02099   -0.00066   -0.18137
  2 Pt   -0.02185   -0.00064   -0.07520
  3 Pt    0.00521   -0.01870   -0.08707
  4 Pt   -0.00140   -0.03485   -0.07427
  5 Pt    0.02672    0.00130   -0.10257
  6 Pt    0.02426    0.00434   -0.07572
  7 Pt    0.00348    0.02051   -0.07559
  8 Pt   -0.00271   -0.00095   -0.08829
  9 Pt   -0.07653   -0.00648    0.01879
 10 Pt   -0.02194    0.02980    0.12235
 11 Pt    0.00485    0.02469    0.16353
 12 Pt    0.00781    0.06807    0.00450
 13 Pt   -0.01753    0.03348    0.15298
 14 Pt   -0.08215   -0.02706    0.08821
 15 Pt   -0.03570    0.00914    0.00775
 16 Pt   -0.07504   -0.00320    0.01766
 17 Pt    0.03735    0.02743    0.00298
 18 Pt    0.02620   -0.02101   -0.03734
 19 Pt   -0.00204   -0.00513    0.01086
 20 Pt   -0.00327    0.00344    0.02725
 21 Pt   -0.00088    0.00356    0.01127
 22 Pt    0.00010   -0.00277    0.01630
 23 Pt   -0.00947   -0.03162    0.05579
 24 Pt   -0.00260   -0.00119    0.00500
 25 Pt    0.00409    0.00406    0.03675
 26 Pt   -0.00004    0.00739    0.00099
 27 Pt    0.01882   -0.01617   -0.00856
 28 Pt   -0.00715   -0.00966    0.03541
 29 Pt   -0.00223    0.00395    0.02195
 30 Pt    0.01999    0.00231   -0.02331
 31 Pt    0.02840    0.00224    0.04180
 32 Pt   -0.00211   -0.00962   -0.07048
 33 Pt    0.00689   -0.01111    0.00503
 34 Pt    0.00566   -0.00287    0.03724
 35 Pt   -0.00544    0.01020   -0.00241
 36 N    -0.03615    0.02946    0.17054
 37 O     0.03480   -0.00727    0.06055
 38 C    -0.01223    0.00256   -0.13273
 39 N    -0.00318    0.00327    0.00872

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.195586    2.531568   19.027907    ( 0.0000,  0.0000,  0.0000)
  37 O      5.716728    2.750598   20.916285    ( 0.0000,  0.0000,  0.0000)
  38 C      6.393483    2.647182   19.942507    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166002    0.831825   17.960889    ( 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  -4.33   +inf  -230.266565    3      1      
iter:   2  23:57:03  -5.07  -3.53  -230.266250    3      1      
iter:   3  00:02:29  -5.75  -3.55  -230.265440    2      1      
iter:   4  00:07:54  -5.43  -4.03  -230.265777    3      1      
iter:   5  00:13:09  -5.60  -4.11  -230.265190    3      1      
iter:   6  00:18:33  -6.58  -4.42  -230.265196    2      1      
iter:   7  00:23:59  -5.92  -4.41  -230.265212    2      1      
iter:   8  00:29:25  -6.81  -4.44  -230.265248    2      1      
iter:   9  00:34:44  -6.74  -4.39  -230.265339    2      1      
iter:  10  00:40:01  -6.75  -4.44  -230.265314    2      1      
iter:  11  00:45:15  -6.50  -4.51  -230.265178    2      1      
iter:  12  00:50:28  -6.51  -4.65  -230.265160    2      1      
iter:  13  00:55:47  -7.20  -4.77  -230.265207    2      1      
iter:  14  01:01:07  -7.45  -4.82  -230.265214    2      1      

Converged after 14 iterations.

Dipole moment: (-3.468013, -4.780675, -0.559340) |e|*Ang

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

Kinetic:       -356.217820
Potential:     +255.657852
External:        +0.000000
XC:            -111.353519
Entropy (-ST):   -2.033125
Local:          -17.335165
--------------------------
Free energy:   -231.281777
Extrapolated:  -230.265214

Fermi level: -6.00048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36522    0.21658
  0   297     -6.34949    0.21565
  0   298     -6.31648    0.21318
  0   299     -6.29712    0.21134

  1   296     -6.05286    0.27913
  1   297     -6.02599    0.25041
  1   298     -6.00169    0.22357
  1   299     -5.93731    0.15428



Forces in eV/Ang:
  0 Pt    0.02782   -0.01791   -0.07819
  1 Pt    0.02108   -0.00067   -0.18158
  2 Pt   -0.02197   -0.00035   -0.07519
  3 Pt    0.00526   -0.01902   -0.08699
  4 Pt   -0.00111   -0.03499   -0.07419
  5 Pt    0.02640    0.00132   -0.10252
  6 Pt    0.02459    0.00445   -0.07616
  7 Pt    0.00355    0.02054   -0.07573
  8 Pt   -0.00308   -0.00075   -0.08801
  9 Pt   -0.07638   -0.00681    0.01944
 10 Pt   -0.02205    0.02967    0.12262
 11 Pt    0.00464    0.02514    0.16368
 12 Pt    0.00815    0.06787    0.00493
 13 Pt   -0.01721    0.03347    0.15330
 14 Pt   -0.08288   -0.02700    0.08847
 15 Pt   -0.03518    0.00903    0.00778
 16 Pt   -0.07520   -0.00324    0.01829
 17 Pt    0.03697    0.02765    0.00342
 18 Pt    0.02572   -0.02083   -0.03990
 19 Pt   -0.00164   -0.00541    0.00932
 20 Pt   -0.00296    0.00398    0.02577
 21 Pt   -0.00133    0.00357    0.00888
 22 Pt    0.00087   -0.00316    0.01433
 23 Pt   -0.00981   -0.03160    0.05251
 24 Pt   -0.00275   -0.00076    0.00311
 25 Pt    0.00447    0.00374    0.03480
 26 Pt   -0.00040    0.00743   -0.00043
 27 Pt    0.01877   -0.01478   -0.00505
 28 Pt   -0.00815   -0.01042    0.03750
 29 Pt   -0.00246    0.00207    0.02266
 30 Pt    0.01751    0.00224   -0.01861
 31 Pt    0.02528    0.00387    0.04222
 32 Pt    0.01232   -0.01120   -0.04497
 33 Pt    0.00684   -0.01117    0.00900
 34 Pt    0.00473   -0.00095    0.03814
 35 Pt   -0.00513    0.00945   -0.00014
 36 N     0.13087   -0.00490   -0.10191
 37 O     0.09474   -0.01786   -0.05019
 38 C    -0.22214    0.03396    0.19697
 39 N    -0.00383    0.00178   -0.00225

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.196313    2.531956   19.029702    ( 0.0000,  0.0000,  0.0000)
  37 O      5.718231    2.749936   20.916731    ( 0.0000,  0.0000,  0.0000)
  38 C      6.390819    2.647379   19.942353    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165905    0.831899   17.961010    ( 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  01:13:14  -4.26   +inf  -230.270490    3      1      
iter:   2  01:18:41  -4.74  -3.30  -230.269365    3      1      
iter:   3  01:24:03  -5.48  -3.31  -230.265750    2      1      
iter:   4  01:29:31  -5.70  -4.19  -230.265840    3      1      
iter:   5  01:34:56  -5.75  -4.29  -230.265655    3      1      
iter:   6  01:40:23  -6.38  -4.35  -230.265584    2      1      
iter:   7  01:45:51  -6.69  -4.46  -230.265703    2      1      
iter:   8  01:51:17  -6.86  -4.59  -230.265781    2      1      
iter:   9  01:56:35  -7.05  -4.55  -230.265756    2      1      
iter:  10  02:01:58  -7.18  -4.63  -230.265737    2      1      
iter:  11  02:07:17  -7.20  -4.78  -230.265628    2      1      
iter:  12  02:12:35  -7.56  -4.91  -230.265632    2      1      

Converged after 12 iterations.

Dipole moment: (-3.469905, -4.780649, -0.557794) |e|*Ang

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

Kinetic:       -356.315551
Potential:     +255.749071
External:        +0.000000
XC:            -111.358094
Entropy (-ST):   -2.033108
Local:          -17.324504
--------------------------
Free energy:   -231.282186
Extrapolated:  -230.265632

Fermi level: -5.99908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36389    0.21658
  0   297     -6.34794    0.21564
  0   298     -6.31512    0.21318
  0   299     -6.29567    0.21134

  1   296     -6.05149    0.27916
  1   297     -6.02460    0.25042
  1   298     -6.00028    0.22355
  1   299     -5.93587    0.15423



Forces in eV/Ang:
  0 Pt    0.02767   -0.01784   -0.07827
  1 Pt    0.02104   -0.00052   -0.18260
  2 Pt   -0.02182   -0.00063   -0.07606
  3 Pt    0.00543   -0.01878   -0.08764
  4 Pt   -0.00146   -0.03482   -0.07516
  5 Pt    0.02663    0.00121   -0.10272
  6 Pt    0.02435    0.00431   -0.07640
  7 Pt    0.00337    0.02051   -0.07613
  8 Pt   -0.00263   -0.00082   -0.08887
  9 Pt   -0.07670   -0.00649    0.02296
 10 Pt   -0.02192    0.02994    0.12677
 11 Pt    0.00496    0.02448    0.16760
 12 Pt    0.00782    0.06832    0.00842
 13 Pt   -0.01765    0.03353    0.15694
 14 Pt   -0.08200   -0.02704    0.09206
 15 Pt   -0.03595    0.00909    0.01188
 16 Pt   -0.07516   -0.00334    0.02177
 17 Pt    0.03769    0.02725    0.00696
 18 Pt    0.02622   -0.02117   -0.04179
 19 Pt   -0.00236   -0.00493    0.00601
 20 Pt   -0.00295    0.00342    0.02238
 21 Pt   -0.00091    0.00352    0.00653
 22 Pt    0.00012   -0.00302    0.01151
 23 Pt   -0.00937   -0.03159    0.05117
 24 Pt   -0.00278   -0.00087    0.00012
 25 Pt    0.00401    0.00434    0.03239
 26 Pt    0.00007    0.00724   -0.00353
 27 Pt    0.01833   -0.01548    0.00184
 28 Pt   -0.01088   -0.01193    0.04100
 29 Pt    0.00033    0.00300    0.02918
 30 Pt    0.01842    0.00310   -0.01520
 31 Pt    0.02802    0.00685    0.04601
 32 Pt    0.00569   -0.00881   -0.02168
 33 Pt    0.00662   -0.01119    0.01483
 34 Pt    0.00594   -0.00297    0.04675
 35 Pt   -0.00569    0.00836    0.00691
 36 N     0.07989   -0.00654   -0.09797
 37 O     0.00701   -0.00788    0.06334
 38 C    -0.11417    0.02158    0.08479
 39 N    -0.00291    0.00217    0.00339

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.198268    2.532599   19.032049    ( 0.0000,  0.0000,  0.0000)
  37 O      5.720283    2.748349   20.919870    ( 0.0000,  0.0000,  0.0000)
  38 C      6.385003    2.647790   19.941870    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165677    0.832084   17.961374    ( 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  -3.63   +inf  -230.282338    3      1      
iter:   2  02:33:30  -4.19  -3.07  -230.280042    3      1      
iter:   3  02:38:56  -4.85  -3.10  -230.267437    2      1      
iter:   4  02:44:20  -5.08  -3.86  -230.265608    3      1      
iter:   5  02:49:41  -5.39  -3.96  -230.266242    3      1      
iter:   6  02:54:59  -5.88  -4.16  -230.266088    2      1      
iter:   7  03:00:24  -6.12  -4.21  -230.265766    2      1      
iter:   8  03:05:49  -6.46  -4.45  -230.265757    2      1      
iter:   9  03:11:14  -6.66  -4.45  -230.265841    2      1      
iter:  10  03:16:40  -6.89  -4.43  -230.265765    2      1      
iter:  11  03:21:45  -7.09  -4.40  -230.265792    2      1      
iter:  12  03:26:54  -7.07  -4.57  -230.265749    2      1      
iter:  13  03:32:03  -7.24  -4.72  -230.265773    2      1      
iter:  14  03:37:14  -7.56  -4.84  -230.265776    2      1      

Converged after 14 iterations.

Dipole moment: (-3.472646, -4.780275, -0.550887) |e|*Ang

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

Kinetic:       -356.317300
Potential:     +255.721711
External:        +0.000000
XC:            -111.318160
Entropy (-ST):   -2.032778
Local:          -17.335638
--------------------------
Free energy:   -231.282165
Extrapolated:  -230.265776

Fermi level: -5.99247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35721    0.21658
  0   297     -6.34141    0.21564
  0   298     -6.30851    0.21318
  0   299     -6.28917    0.21135

  1   296     -6.04481    0.27909
  1   297     -6.01799    0.25043
  1   298     -5.99371    0.22361
  1   299     -5.92921    0.15419



Forces in eV/Ang:
  0 Pt    0.02775   -0.01744   -0.07727
  1 Pt    0.02105   -0.00099   -0.18081
  2 Pt   -0.02192   -0.00029   -0.07501
  3 Pt    0.00489   -0.01893   -0.08666
  4 Pt   -0.00098   -0.03491   -0.07425
  5 Pt    0.02665    0.00139   -0.10225
  6 Pt    0.02440    0.00435   -0.07494
  7 Pt    0.00391    0.02037   -0.07518
  8 Pt   -0.00325   -0.00098   -0.08790
  9 Pt   -0.07641   -0.00702    0.02187
 10 Pt   -0.02243    0.02956    0.12559
 11 Pt    0.00506    0.02406    0.16654
 12 Pt    0.00781    0.06831    0.00812
 13 Pt   -0.01781    0.03389    0.15601
 14 Pt   -0.08185   -0.02672    0.09098
 15 Pt   -0.03567    0.00924    0.01128
 16 Pt   -0.07530   -0.00308    0.02091
 17 Pt    0.03747    0.02728    0.00647
 18 Pt    0.02807   -0.02215   -0.04313
 19 Pt   -0.00243   -0.00485    0.00763
 20 Pt   -0.00479    0.00247    0.02166
 21 Pt   -0.00003    0.00405    0.00741
 22 Pt   -0.00049   -0.00239    0.01210
 23 Pt   -0.00951   -0.02930    0.04953
 24 Pt   -0.00256   -0.00223    0.00030
 25 Pt    0.00403    0.00401    0.03318
 26 Pt   -0.00018    0.00702   -0.00207
 27 Pt    0.01814   -0.01648   -0.00513
 28 Pt   -0.00779   -0.01082    0.03424
 29 Pt   -0.00475    0.00831    0.02896
 30 Pt    0.02165    0.00271   -0.02540
 31 Pt    0.03179    0.00571    0.04513
 32 Pt   -0.00256   -0.00813    0.01758
 33 Pt    0.00734   -0.01152    0.00749
 34 Pt    0.00611   -0.00500    0.04430
 35 Pt   -0.00609    0.01046    0.00015
 36 N    -0.09497    0.00337   -0.00054
 37 O    -0.11461    0.01804    0.17085
 38 C     0.16075   -0.00790   -0.10708
 39 N     0.00249   -0.00214   -0.01057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.198181    2.532608   19.031652    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719494    2.747987   20.922104    ( 0.0000,  0.0000,  0.0000)
  38 C      6.384872    2.647742   19.941425    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165651    0.832103   17.961357    ( 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  03:59:09  -4.54   +inf  -230.269268    3      1      
iter:   2  04:04:36  -5.52  -3.73  -230.268130    3      1      
iter:   3  04:09:53  -5.95  -3.82  -230.267378    3      1      
iter:   4  04:15:22  -5.82  -3.90  -230.266377    3      1      
iter:   5  04:20:50  -5.64  -4.07  -230.266395    3      1      
iter:   6  04:26:20  -6.29  -4.30  -230.266304    2      1      
iter:   7  04:31:48  -6.51  -4.32  -230.266045    2      1      
iter:   8  04:37:15  -6.73  -4.48  -230.266019    2      1      
iter:   9  04:42:32  -7.18  -4.50  -230.266043    2      1      
iter:  10  04:47:58  -6.98  -4.50  -230.266045    2      1      
iter:  11  04:53:26  -7.16  -4.74  -230.266024    2      1      
iter:  12  04:58:52  -7.38  -4.82  -230.266002    2      1      
iter:  13  05:04:05  -7.47  -4.89  -230.266009    2      1      

Converged after 13 iterations.

Dipole moment: (-3.471621, -4.779097, -0.554771) |e|*Ang

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

Kinetic:       -356.715441
Potential:     +256.070082
External:        +0.000000
XC:            -111.249363
Entropy (-ST):   -2.032747
Local:          -17.354913
--------------------------
Free energy:   -231.282382
Extrapolated:  -230.266009

Fermi level: -5.99613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36083    0.21658
  0   297     -6.34510    0.21564
  0   298     -6.31216    0.21318
  0   299     -6.29289    0.21135

  1   296     -6.04851    0.27913
  1   297     -6.02161    0.25039
  1   298     -5.99737    0.22360
  1   299     -5.93292    0.15424



Forces in eV/Ang:
  0 Pt    0.02761   -0.01708   -0.07565
  1 Pt    0.02119   -0.00047   -0.17972
  2 Pt   -0.02199    0.00028   -0.07307
  3 Pt    0.00494   -0.01914   -0.08497
  4 Pt   -0.00080   -0.03527   -0.07229
  5 Pt    0.02645    0.00114   -0.09958
  6 Pt    0.02439    0.00423   -0.07398
  7 Pt    0.00390    0.02005   -0.07349
  8 Pt   -0.00324   -0.00107   -0.08612
  9 Pt   -0.07697   -0.00623    0.02110
 10 Pt   -0.02131    0.03029    0.12503
 11 Pt    0.00450    0.02593    0.16646
 12 Pt    0.00809    0.06733    0.00691
 13 Pt   -0.01664    0.03235    0.15589
 14 Pt   -0.08333   -0.02782    0.09084
 15 Pt   -0.03538    0.00945    0.01017
 16 Pt   -0.07498   -0.00370    0.02018
 17 Pt    0.03695    0.02798    0.00543
 18 Pt    0.02531   -0.02076   -0.04197
 19 Pt   -0.00142   -0.00535    0.00721
 20 Pt   -0.00260    0.00364    0.02304
 21 Pt   -0.00210    0.00305    0.00706
 22 Pt    0.00167   -0.00429    0.01214
 23 Pt   -0.00963   -0.03244    0.05109
 24 Pt   -0.00334    0.00060    0.00058
 25 Pt    0.00470    0.00430    0.03308
 26 Pt    0.00003    0.00797   -0.00230
 27 Pt    0.01772   -0.01295   -0.00585
 28 Pt   -0.00886   -0.01056    0.03570
 29 Pt   -0.00369    0.00697    0.02451
 30 Pt    0.01632    0.00221   -0.02179
 31 Pt    0.03060    0.00519    0.04338
 32 Pt    0.00779   -0.00839   -0.00897
 33 Pt    0.00602   -0.01098    0.00800
 34 Pt    0.00748   -0.00468    0.04080
 35 Pt   -0.00658    0.00755   -0.00040
 36 N    -0.09749    0.01319    0.01128
 37 O    -0.00703   -0.00868    0.02553
 38 C     0.05914    0.00044    0.04014
 39 N    -0.00095   -0.00071   -0.00931

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.197481    2.533163   19.032855    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719858    2.746563   20.925889    ( 0.0000,  0.0000,  0.0000)
  38 C      6.382630    2.647842   19.941523    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165498    0.832196   17.961335    ( 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  05:44:58  -4.13   +inf  -230.269424    3      1      
iter:   2  05:50:23  -4.97  -3.58  -230.267780    3      1      
iter:   3  05:55:40  -5.59  -3.68  -230.267063    3      1      
iter:   4  06:01:06  -5.65  -4.00  -230.266059    3      1      
iter:   5  06:06:32  -5.83  -4.23  -230.266158    3      1      
iter:   6  06:11:59  -6.30  -4.39  -230.266088    2      1      
iter:   7  06:17:19  -6.52  -4.41  -230.265900    2      1      
iter:   8  06:22:42  -6.97  -4.57  -230.265904    2      1      
iter:   9  06:28:09  -7.10  -4.57  -230.265932    2      1      
iter:  10  06:33:37  -7.36  -4.63  -230.265912    2      1      
iter:  11  06:39:05  -7.37  -4.81  -230.265858    2      1      
iter:  12  06:44:10  -7.40  -4.86  -230.265840    2      1      
iter:  13  06:49:21  -7.45  -4.91  -230.265858    2      1      

Converged after 13 iterations.

Dipole moment: (-3.471238, -4.778322, -0.560115) |e|*Ang

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

Kinetic:       -356.862004
Potential:     +256.167055
External:        +0.000000
XC:            -111.208942
Entropy (-ST):   -2.032705
Local:          -17.345613
--------------------------
Free energy:   -231.282210
Extrapolated:  -230.265858

Fermi level: -6.00092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36569    0.21658
  0   297     -6.34986    0.21564
  0   298     -6.31692    0.21318
  0   299     -6.29772    0.21136

  1   296     -6.05334    0.27917
  1   297     -6.02646    0.25045
  1   298     -6.00215    0.22359
  1   299     -5.93762    0.15415



Forces in eV/Ang:
  0 Pt    0.02781   -0.01864   -0.07532
  1 Pt    0.02074   -0.00091   -0.17913
  2 Pt   -0.02173   -0.00159   -0.07306
  3 Pt    0.00590   -0.01822   -0.08471
  4 Pt   -0.00221   -0.03406   -0.07228
  5 Pt    0.02696    0.00149   -0.10004
  6 Pt    0.02442    0.00423   -0.07333
  7 Pt    0.00273    0.02100   -0.07317
  8 Pt   -0.00209   -0.00063   -0.08594
  9 Pt   -0.07604   -0.00732    0.02102
 10 Pt   -0.02314    0.02927    0.12484
 11 Pt    0.00550    0.02274    0.16602
 12 Pt    0.00758    0.06936    0.00676
 13 Pt   -0.01888    0.03478    0.15552
 14 Pt   -0.08054   -0.02616    0.09032
 15 Pt   -0.03651    0.00880    0.00999
 16 Pt   -0.07550   -0.00254    0.02007
 17 Pt    0.03843    0.02650    0.00512
 18 Pt    0.02721   -0.02190   -0.04105
 19 Pt   -0.00204   -0.00480    0.00727
 20 Pt   -0.00407    0.00290    0.02416
 21 Pt    0.00013    0.00430    0.00679
 22 Pt   -0.00033   -0.00231    0.01222
 23 Pt   -0.00977   -0.02988    0.05160
 24 Pt   -0.00261   -0.00236    0.00050
 25 Pt    0.00400    0.00364    0.03315
 26 Pt   -0.00006    0.00710   -0.00210
 27 Pt    0.01766   -0.01304   -0.00436
 28 Pt   -0.00918   -0.01075    0.03571
 29 Pt   -0.00507    0.00777    0.02698
 30 Pt    0.01641    0.00226   -0.02076
 31 Pt    0.02994    0.00588    0.04384
 32 Pt    0.00875   -0.00812    0.00870
 33 Pt    0.00648   -0.01106    0.00777
 34 Pt    0.00683   -0.00419    0.04146
 35 Pt   -0.00631    0.00764    0.00078
 36 N    -0.11397    0.01219   -0.01080
 37 O     0.05529   -0.01919   -0.10615
 38 C     0.00882    0.00759    0.16593
 39 N     0.00093   -0.00195   -0.00558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.195444    2.533320   19.032557    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719965    2.746251   20.925385    ( 0.0000,  0.0000,  0.0000)
  38 C      6.383560    2.647828   19.943419    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165517    0.832153   17.961131    ( 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  07:10:57  -4.39   +inf  -230.274482    3      1      
iter:   2  07:16:23  -4.63  -3.18  -230.272762    3      1      
iter:   3  07:21:32  -5.42  -3.21  -230.266261    2      1      
iter:   4  07:26:11  -5.64  -3.94  -230.266444    3      1      
iter:   5  07:30:51  -5.96  -4.23  -230.266264    3      1      
iter:   6  07:35:30  -6.26  -4.35  -230.266117    3      1      
iter:   7  07:40:09  -6.74  -4.50  -230.266272    2      1      
iter:   8  07:44:48  -7.31  -4.60  -230.266301    2      1      
iter:   9  07:49:28  -7.22  -4.61  -230.266330    2      1      
iter:  10  07:54:05  -7.25  -4.65  -230.266311    2      1      
iter:  11  07:58:42  -7.27  -4.83  -230.266276    2      1      
iter:  12  08:03:12  -7.77  -4.95  -230.266268    2      1      

Converged after 12 iterations.

Dipole moment: (-3.471194, -4.778508, -0.557313) |e|*Ang

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

Kinetic:       -356.683195
Potential:     +256.013318
External:        +0.000000
XC:            -111.258391
Entropy (-ST):   -2.032841
Local:          -17.321579
--------------------------
Free energy:   -231.282688
Extrapolated:  -230.266268

Fermi level: -5.99856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36326    0.21658
  0   297     -6.34743    0.21564
  0   298     -6.31454    0.21318
  0   299     -6.29528    0.21135

  1   296     -6.05101    0.27920
  1   297     -6.02409    0.25043
  1   298     -5.99981    0.22361
  1   299     -5.93528    0.15417



Forces in eV/Ang:
  0 Pt    0.02787   -0.01767   -0.07735
  1 Pt    0.02119   -0.00093   -0.18137
  2 Pt   -0.02207   -0.00028   -0.07511
  3 Pt    0.00527   -0.01908   -0.08693
  4 Pt   -0.00117   -0.03495   -0.07442
  5 Pt    0.02646    0.00133   -0.10190
  6 Pt    0.02461    0.00433   -0.07538
  7 Pt    0.00366    0.02050   -0.07530
  8 Pt   -0.00321   -0.00071   -0.08811
  9 Pt   -0.07612   -0.00720    0.02177
 10 Pt   -0.02217    0.02974    0.12537
 11 Pt    0.00472    0.02476    0.16671
 12 Pt    0.00820    0.06794    0.00762
 13 Pt   -0.01750    0.03342    0.15598
 14 Pt   -0.08266   -0.02706    0.09114
 15 Pt   -0.03542    0.00924    0.01089
 16 Pt   -0.07533   -0.00307    0.02084
 17 Pt    0.03728    0.02773    0.00601
 18 Pt    0.02505   -0.02070   -0.03981
 19 Pt   -0.00183   -0.00536    0.00657
 20 Pt   -0.00267    0.00341    0.02255
 21 Pt   -0.00122    0.00379    0.00743
 22 Pt    0.00100   -0.00322    0.01248
 23 Pt   -0.00956   -0.03162    0.05159
 24 Pt   -0.00292   -0.00064    0.00087
 25 Pt    0.00455    0.00379    0.03326
 26 Pt   -0.00034    0.00730   -0.00278
 27 Pt    0.01863   -0.01371   -0.00317
 28 Pt   -0.01131   -0.01150    0.03719
 29 Pt   -0.00373    0.00461    0.02496
 30 Pt    0.01604    0.00271   -0.01832
 31 Pt    0.02718    0.00655    0.03979
 32 Pt    0.00739   -0.00708    0.01297
 33 Pt    0.00577   -0.01078    0.01071
 34 Pt    0.00656   -0.00213    0.03944
 35 Pt   -0.00531    0.00715    0.00175
 36 N    -0.05379    0.00577   -0.00952
 37 O     0.00451   -0.00800   -0.01251
 38 C     0.05220   -0.00252    0.08611
 39 N    -0.00088   -0.00367   -0.00126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.190214    2.533711   19.032282    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719311    2.745256   20.925745    ( 0.0000,  0.0000,  0.0000)
  38 C      6.387277    2.647417   19.947162    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165537    0.831990   17.960714    ( 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  08:26:37  -3.68   +inf  -230.275077    3      1      
iter:   2  08:31:12  -4.30  -3.17  -230.273616    3      1      
iter:   3  08:35:48  -4.91  -3.18  -230.267015    2      1      
iter:   4  08:40:23  -5.06  -3.76  -230.266911    3      1      
iter:   5  08:44:58  -5.25  -3.97  -230.266272    3      1      
iter:   6  08:49:33  -5.83  -4.14  -230.266140    2      1      
iter:   7  08:54:08  -5.88  -4.19  -230.266433    2      1      
iter:   8  08:58:43  -6.38  -4.37  -230.266470    2      1      
iter:   9  09:03:18  -6.60  -4.37  -230.266487    2      1      
iter:  10  09:07:53  -6.78  -4.50  -230.266454    2      1      
iter:  11  09:12:27  -6.86  -4.60  -230.266364    2      1      
iter:  12  09:17:03  -7.35  -4.66  -230.266342    2      1      
iter:  13  09:21:34  -6.96  -4.69  -230.266358    2      1      
iter:  14  09:26:05  -7.36  -4.84  -230.266352    2      1      
iter:  15  09:30:38  -7.56  -4.85  -230.266355    2      1      

Converged after 15 iterations.

Dipole moment: (-3.469577, -4.779313, -0.560901) |e|*Ang

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

Kinetic:       -356.525412
Potential:     +255.934088
External:        +0.000000
XC:            -111.329221
Entropy (-ST):   -2.033102
Local:          -17.329258
--------------------------
Free energy:   -231.282906
Extrapolated:  -230.266355

Fermi level: -6.00186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36661    0.21658
  0   297     -6.35080    0.21564
  0   298     -6.31785    0.21318
  0   299     -6.29839    0.21133

  1   296     -6.05418    0.27906
  1   297     -6.02746    0.25051
  1   298     -6.00313    0.22364
  1   299     -5.93867    0.15426



Forces in eV/Ang:
  0 Pt    0.02781   -0.01786   -0.07655
  1 Pt    0.02127   -0.00097   -0.18093
  2 Pt   -0.02191   -0.00070   -0.07442
  3 Pt    0.00511   -0.01888   -0.08596
  4 Pt   -0.00135   -0.03479   -0.07355
  5 Pt    0.02671    0.00142   -0.10134
  6 Pt    0.02447    0.00444   -0.07461
  7 Pt    0.00363    0.02069   -0.07456
  8 Pt   -0.00299   -0.00082   -0.08726
  9 Pt   -0.07638   -0.00716    0.02321
 10 Pt   -0.02223    0.02951    0.12672
 11 Pt    0.00524    0.02427    0.16712
 12 Pt    0.00769    0.06854    0.00842
 13 Pt   -0.01760    0.03402    0.15630
 14 Pt   -0.08205   -0.02684    0.09155
 15 Pt   -0.03582    0.00924    0.01166
 16 Pt   -0.07537   -0.00308    0.02166
 17 Pt    0.03761    0.02725    0.00663
 18 Pt    0.02457   -0.02019   -0.04034
 19 Pt   -0.00195   -0.00525    0.00469
 20 Pt   -0.00344    0.00291    0.02078
 21 Pt   -0.00052    0.00394    0.00501
 22 Pt    0.00031   -0.00305    0.01060
 23 Pt   -0.00927   -0.03138    0.04943
 24 Pt   -0.00291   -0.00119   -0.00115
 25 Pt    0.00450    0.00395    0.03096
 26 Pt   -0.00021    0.00735   -0.00461
 27 Pt    0.01883   -0.01371    0.00161
 28 Pt   -0.01666   -0.01465    0.03788
 29 Pt    0.00067    0.00041    0.02499
 30 Pt    0.01479    0.00290   -0.01116
 31 Pt    0.02474    0.01039    0.04149
 32 Pt    0.00997   -0.00774    0.00925
 33 Pt    0.00608   -0.01086    0.01437
 34 Pt    0.00516   -0.00034    0.04249
 35 Pt   -0.00452    0.00720    0.00565
 36 N     0.11112   -0.01608   -0.12047
 37 O    -0.02000    0.00298    0.07763
 38 C    -0.09606    0.00701    0.10062
 39 N     0.00051    0.00020    0.00245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.187961    2.534149   19.031794    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719469    2.743460   20.928630    ( 0.0000,  0.0000,  0.0000)
  38 C      6.386117    2.647291   19.951002    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165450    0.831972   17.960564    ( 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  09:45:59  -4.11   +inf  -230.266905    3      1      
iter:   2  09:50:36  -5.00  -3.84  -230.266802    2      1      
iter:   3  09:55:12  -5.68  -3.83  -230.266675    2      1      
iter:   4  09:59:49  -5.82  -4.20  -230.266724    2      1      
iter:   5  10:04:27  -5.93  -4.32  -230.266421    2      1      
iter:   6  10:09:04  -6.45  -4.46  -230.266359    2      1      
iter:   7  10:13:40  -6.79  -4.51  -230.266484    2      1      
iter:   8  10:18:16  -6.80  -4.60  -230.266440    2      1      
iter:   9  10:22:52  -6.89  -4.66  -230.266480    2      1      
iter:  10  10:27:30  -7.15  -4.55  -230.266464    2      1      
iter:  11  10:32:06  -7.45  -4.72  -230.266463    2      1      

Converged after 11 iterations.

Dipole moment: (-3.470570, -4.779929, -0.554990) |e|*Ang

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

Kinetic:       -356.516898
Potential:     +255.915730
External:        +0.000000
XC:            -111.314353
Entropy (-ST):   -2.033237
Local:          -17.334325
--------------------------
Free energy:   -231.283082
Extrapolated:  -230.266463

Fermi level: -5.99599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36085    0.21659
  0   297     -6.34493    0.21564
  0   298     -6.31210    0.21319
  0   299     -6.29246    0.21132

  1   296     -6.04833    0.27908
  1   297     -6.02165    0.25058
  1   298     -5.99727    0.22365
  1   299     -5.93274    0.15420



Forces in eV/Ang:
  0 Pt    0.02762   -0.01799   -0.07517
  1 Pt    0.02128   -0.00116   -0.17914
  2 Pt   -0.02167   -0.00094   -0.07328
  3 Pt    0.00497   -0.01869   -0.08471
  4 Pt   -0.00141   -0.03456   -0.07248
  5 Pt    0.02690    0.00132   -0.10035
  6 Pt    0.02457    0.00460   -0.07328
  7 Pt    0.00344    0.02080   -0.07320
  8 Pt   -0.00282   -0.00083   -0.08599
  9 Pt   -0.07625   -0.00760    0.02316
 10 Pt   -0.02286    0.02897    0.12606
 11 Pt    0.00605    0.02316    0.16616
 12 Pt    0.00702    0.06915    0.00853
 13 Pt   -0.01794    0.03493    0.15514
 14 Pt   -0.08115   -0.02649    0.09141
 15 Pt   -0.03612    0.00955    0.01151
 16 Pt   -0.07557   -0.00260    0.02147
 17 Pt    0.03798    0.02666    0.00675
 18 Pt    0.02353   -0.01921   -0.03633
 19 Pt   -0.00236   -0.00530    0.00582
 20 Pt   -0.00254    0.00289    0.02532
 21 Pt   -0.00053    0.00429    0.00508
 22 Pt   -0.00025   -0.00227    0.01194
 23 Pt   -0.00849   -0.03192    0.05299
 24 Pt   -0.00283   -0.00194   -0.00044
 25 Pt    0.00454    0.00385    0.03171
 26 Pt   -0.00024    0.00683   -0.00322
 27 Pt    0.01720   -0.01225   -0.00316
 28 Pt   -0.01420   -0.01373    0.03526
 29 Pt   -0.00062    0.00577    0.02584
 30 Pt    0.01586    0.00197   -0.01819
 31 Pt    0.02999    0.00814    0.04209
 32 Pt   -0.00546   -0.00708    0.00872
 33 Pt    0.00661   -0.01100    0.01050
 34 Pt    0.00705   -0.00483    0.04209
 35 Pt   -0.00624    0.00766    0.00225
 36 N    -0.01262    0.00397    0.04356
 37 O    -0.07882    0.01298    0.17890
 38 C     0.07970   -0.02435   -0.16742
 39 N     0.00418    0.00131    0.01092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.183894    2.535152   19.032833    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719438    2.740403   20.935773    ( 0.0000,  0.0000,  0.0000)
  38 C      6.384071    2.646798   19.953991    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165361    0.832041   17.960599    ( 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  11:01:27  -3.64   +inf  -230.274620    3      1      
iter:   2  11:06:04  -4.48  -3.30  -230.273216    3      1      
iter:   3  11:10:40  -5.16  -3.32  -230.268856    2      1      
iter:   4  11:15:15  -5.11  -3.81  -230.267000    3      1      
iter:   5  11:19:51  -5.33  -3.98  -230.267339    3      1      
iter:   6  11:24:28  -5.74  -4.13  -230.267198    3      1      
iter:   7  11:29:04  -6.03  -4.15  -230.266658    3      1      
iter:   8  11:33:39  -6.51  -4.34  -230.266628    2      1      
iter:   9  11:38:15  -7.08  -4.36  -230.266729    2      1      
iter:  10  11:42:50  -6.93  -4.38  -230.266740    2      1      
iter:  11  11:47:26  -6.64  -4.56  -230.266616    2      1      
iter:  12  11:52:02  -6.94  -4.56  -230.266622    2      1      
iter:  13  11:56:33  -7.02  -4.64  -230.266700    2      1      
iter:  14  12:01:05  -7.09  -4.80  -230.266701    2      1      
iter:  15  12:05:37  -7.47  -4.81  -230.266675    2      1      

Converged after 15 iterations.

Dipole moment: (-3.469668, -4.778377, -0.561124) |e|*Ang

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

Kinetic:       -356.693889
Potential:     +256.047988
External:        +0.000000
XC:            -111.260527
Entropy (-ST):   -2.033327
Local:          -17.343583
--------------------------
Free energy:   -231.283339
Extrapolated:  -230.266675

Fermi level: -6.00152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36636    0.21658
  0   297     -6.35037    0.21563
  0   298     -6.31755    0.21318
  0   299     -6.29793    0.21132

  1   296     -6.05384    0.27907
  1   297     -6.02724    0.25064
  1   298     -6.00284    0.22369
  1   299     -5.93828    0.15420



Forces in eV/Ang:
  0 Pt    0.02784   -0.01850   -0.07424
  1 Pt    0.02116   -0.00153   -0.17852
  2 Pt   -0.02166   -0.00182   -0.07241
  3 Pt    0.00509   -0.01844   -0.08377
  4 Pt   -0.00204   -0.03426   -0.07156
  5 Pt    0.02736    0.00148   -0.09942
  6 Pt    0.02437    0.00476   -0.07253
  7 Pt    0.00327    0.02148   -0.07229
  8 Pt   -0.00241   -0.00057   -0.08505
  9 Pt   -0.07634   -0.00809    0.02356
 10 Pt   -0.02286    0.02853    0.12666
 11 Pt    0.00629    0.02249    0.16655
 12 Pt    0.00681    0.06961    0.00828
 13 Pt   -0.01807    0.03550    0.15566
 14 Pt   -0.08085   -0.02608    0.09134
 15 Pt   -0.03623    0.00973    0.01157
 16 Pt   -0.07561   -0.00255    0.02180
 17 Pt    0.03804    0.02665    0.00640
 18 Pt    0.02392   -0.01959   -0.03547
 19 Pt   -0.00233   -0.00550    0.00646
 20 Pt   -0.00422    0.00163    0.02290
 21 Pt   -0.00014    0.00490    0.00618
 22 Pt   -0.00025   -0.00132    0.01252
 23 Pt   -0.00840   -0.02989    0.05156
 24 Pt   -0.00231   -0.00274    0.00004
 25 Pt    0.00414    0.00322    0.03246
 26 Pt   -0.00038    0.00655   -0.00274
 27 Pt    0.01792   -0.01187   -0.00454
 28 Pt   -0.01295   -0.01278    0.03272
 29 Pt   -0.00380    0.00518    0.02408
 30 Pt    0.01391    0.00216   -0.01755
 31 Pt    0.02664    0.00635    0.04009
 32 Pt   -0.00072   -0.00706    0.02496
 33 Pt    0.00618   -0.01066    0.00637
 34 Pt    0.00587   -0.00162    0.03813
 35 Pt   -0.00482    0.00717    0.00016
 36 N    -0.01257    0.00272    0.02676
 37 O     0.02588    0.01057   -0.02333
 38 C     0.00780   -0.01871   -0.04855
 39 N     0.00414   -0.00074    0.00687

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.179484    2.535986   19.033284    ( 0.0000,  0.0000,  0.0000)
  37 O      5.720147    2.737623   20.940398    ( 0.0000,  0.0000,  0.0000)
  38 C      6.382225    2.646014   19.957775    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165379    0.832059   17.960620    ( 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  12:17:18  -3.84   +inf  -230.266317    3      1      
iter:   2  12:21:53  -4.77  -3.73  -230.266390    2      1      
iter:   3  12:26:29  -5.38  -3.89  -230.266263    2      1      
iter:   4  12:31:05  -5.71  -3.97  -230.266401    2      1      
iter:   5  12:35:40  -6.15  -4.44  -230.266241    2      1      
iter:   6  12:40:16  -6.43  -4.48  -230.266218    2      1      
iter:   7  12:44:51  -6.37  -4.50  -230.266383    2      1      
iter:   8  12:49:27  -6.69  -4.63  -230.266274    2      1      
iter:   9  12:54:02  -7.17  -4.64  -230.266235    2      1      
iter:  10  12:58:37  -7.72  -4.74  -230.266230    2      1      

Converged after 10 iterations.

Dipole moment: (-3.469498, -4.777220, -0.560225) |e|*Ang

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

Kinetic:       -356.831318
Potential:     +256.169036
External:        +0.000000
XC:            -111.253863
Entropy (-ST):   -2.033676
Local:          -17.333247
--------------------------
Free energy:   -231.283068
Extrapolated:  -230.266230

Fermi level: -6.00112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36571    0.21657
  0   297     -6.34981    0.21563
  0   298     -6.31700    0.21317
  0   299     -6.29749    0.21131

  1   296     -6.05360    0.27923
  1   297     -6.02677    0.25058
  1   298     -6.00246    0.22372
  1   299     -5.93799    0.15432



Forces in eV/Ang:
  0 Pt    0.02759   -0.01704   -0.07612
  1 Pt    0.02191   -0.00053   -0.18064
  2 Pt   -0.02209    0.00003   -0.07381
  3 Pt    0.00493   -0.01899   -0.08597
  4 Pt   -0.00133   -0.03507   -0.07301
  5 Pt    0.02680    0.00118   -0.10082
  6 Pt    0.02451    0.00408   -0.07437
  7 Pt    0.00378    0.02010   -0.07409
  8 Pt   -0.00297   -0.00115   -0.08719
  9 Pt   -0.07604   -0.00642    0.02244
 10 Pt   -0.02098    0.03104    0.12588
 11 Pt    0.00439    0.02573    0.16554
 12 Pt    0.00834    0.06740    0.00719
 13 Pt   -0.01754    0.03260    0.15480
 14 Pt   -0.08325   -0.02791    0.09024
 15 Pt   -0.03589    0.00902    0.01071
 16 Pt   -0.07518   -0.00357    0.02085
 17 Pt    0.03741    0.02786    0.00516
 18 Pt    0.02034   -0.01723   -0.03189
 19 Pt   -0.00032   -0.00521    0.00650
 20 Pt   -0.00372    0.00228    0.02091
 21 Pt   -0.00115    0.00384    0.00810
 22 Pt    0.00151   -0.00388    0.01324
 23 Pt   -0.00848   -0.03315    0.05251
 24 Pt   -0.00316   -0.00048    0.00154
 25 Pt    0.00446    0.00314    0.03399
 26 Pt    0.00012    0.00831   -0.00174
 27 Pt    0.01922   -0.01026   -0.00032
 28 Pt   -0.01544   -0.01288    0.03583
 29 Pt   -0.00239    0.00204    0.02252
 30 Pt    0.01181    0.00286   -0.01078
 31 Pt    0.02237    0.00856    0.03790
 32 Pt   -0.00166   -0.00511    0.03314
 33 Pt    0.00524   -0.01186    0.01175
 34 Pt    0.00548    0.00020    0.04085
 35 Pt   -0.00332    0.00476    0.00527
 36 N    -0.05080    0.01371    0.07204
 37 O    -0.01375    0.01941    0.02770
 38 C     0.08109   -0.02840   -0.16477
 39 N     0.00049   -0.00144    0.00221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.178835    2.536185   19.034000    ( 0.0000,  0.0000,  0.0000)
  37 O      5.720289    2.737188   20.941296    ( 0.0000,  0.0000,  0.0000)
  38 C      6.382109    2.645544   19.956824    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165367    0.832048   17.960663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:48  -4.70   +inf  -230.269426    3      1      
iter:   2  13:37:24  -5.50  -3.59  -230.267978    3      1      
iter:   3  13:42:00  -6.08  -3.69  -230.267316    2      1      
iter:   4  13:46:36  -5.64  -3.94  -230.266252    3      1      
iter:   5  13:51:11  -5.84  -4.23  -230.266550    2      1      
iter:   6  13:55:47  -6.01  -4.36  -230.266451    2      1      
iter:   7  14:00:23  -6.69  -4.46  -230.266353    2      1      
iter:   8  14:04:58  -7.37  -4.69  -230.266374    2      1      
iter:   9  14:09:33  -7.53  -4.73  -230.266426    2      1      

Converged after 9 iterations.

Dipole moment: (-3.469016, -4.777387, -0.564227) |e|*Ang

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

Kinetic:       -356.783333
Potential:     +256.132214
External:        +0.000000
XC:            -111.257585
Entropy (-ST):   -2.033431
Local:          -17.341007
--------------------------
Free energy:   -231.283141
Extrapolated:  -230.266426

Fermi level: -6.00508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36983    0.21658
  0   297     -6.35400    0.21564
  0   298     -6.32103    0.21317
  0   299     -6.30155    0.21132

  1   296     -6.05739    0.27906
  1   297     -6.03081    0.25066
  1   298     -6.00645    0.22375
  1   299     -5.94191    0.15428



Forces in eV/Ang:
  0 Pt    0.02777   -0.01764   -0.07650
  1 Pt    0.02165   -0.00095   -0.18078
  2 Pt   -0.02183   -0.00049   -0.07435
  3 Pt    0.00485   -0.01892   -0.08583
  4 Pt   -0.00119   -0.03480   -0.07331
  5 Pt    0.02670    0.00131   -0.10100
  6 Pt    0.02457    0.00439   -0.07470
  7 Pt    0.00367    0.02064   -0.07446
  8 Pt   -0.00298   -0.00103   -0.08724
  9 Pt   -0.07620   -0.00715    0.02293
 10 Pt   -0.02179    0.02996    0.12628
 11 Pt    0.00527    0.02443    0.16559
 12 Pt    0.00767    0.06841    0.00748
 13 Pt   -0.01765    0.03384    0.15492
 14 Pt   -0.08228   -0.02702    0.09025
 15 Pt   -0.03595    0.00920    0.01041
 16 Pt   -0.07547   -0.00322    0.02095
 17 Pt    0.03757    0.02728    0.00543
 18 Pt    0.02142   -0.01744   -0.03566
 19 Pt   -0.00150   -0.00519    0.00391
 20 Pt   -0.00467    0.00159    0.01773
 21 Pt   -0.00079    0.00388    0.00468
 22 Pt    0.00068   -0.00343    0.00951
 23 Pt   -0.00807   -0.03179    0.04838
 24 Pt   -0.00325   -0.00119   -0.00216
 25 Pt    0.00487    0.00368    0.03021
 26 Pt   -0.00013    0.00754   -0.00501
 27 Pt    0.01844   -0.01514   -0.00153
 28 Pt   -0.01478   -0.01412    0.03747
 29 Pt   -0.00219    0.00397    0.02916
 30 Pt    0.01879    0.00276   -0.01798
 31 Pt    0.02700    0.00876    0.04449
 32 Pt   -0.01445   -0.00520    0.03624
 33 Pt    0.00616   -0.01090    0.01285
 34 Pt    0.00574   -0.00193    0.04435
 35 Pt   -0.00447    0.00953    0.00274
 36 N    -0.03526   -0.00270    0.01458
 37 O     0.00643    0.00686   -0.01908
 38 C    -0.02855   -0.02800   -0.03155
 39 N     0.00394   -0.00054    0.00621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.168958    2.538744   19.041074    ( 0.0000,  0.0000,  0.0000)
  37 O      5.721922    2.730896   20.953692    ( 0.0000,  0.0000,  0.0000)
  38 C      6.379754    2.640753   19.951463    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165223    0.831957   17.961005    ( 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  14:41:25  -2.84   +inf  -230.306500    3      1      
iter:   2  14:46:01  -3.62  -2.82  -230.297581    3      1      
iter:   3  14:50:37  -4.30  -2.85  -230.269421    3      1      
iter:   4  14:55:13  -3.69  -3.38  -230.254942    3      1      
iter:   5  14:59:48  -4.58  -3.58  -230.253245    3      1      
iter:   6  15:04:24  -5.19  -3.73  -230.253270    2      1      
iter:   7  15:08:59  -4.74  -3.73  -230.252236    3      1      
iter:   8  15:13:34  -5.29  -3.76  -230.252128    2      1      
iter:   9  15:18:09  -5.46  -3.67  -230.252723    2      1      
iter:  10  15:22:44  -5.46  -3.69  -230.252498    3      1      
iter:  11  15:27:19  -4.91  -3.86  -230.251646    3      1      
iter:  12  15:31:55  -5.38  -3.94  -230.251771    2      1      
iter:  13  15:36:30  -5.77  -4.00  -230.251843    2      1      
iter:  14  15:41:05  -5.66  -4.11  -230.251279    3      1      
iter:  15  15:45:40  -6.13  -4.10  -230.251237    2      1      
iter:  16  15:50:15  -6.41  -4.20  -230.251282    2      1      
iter:  17  15:54:50  -6.59  -4.27  -230.251422    2      1      
iter:  18  15:59:26  -6.37  -4.40  -230.251295    3      1      
iter:  19  16:04:01  -6.90  -4.50  -230.251286    2      1      
iter:  20  16:08:37  -6.67  -4.54  -230.251331    2      1      
iter:  21  16:13:11  -6.98  -4.58  -230.251226    2      1      
iter:  22  16:17:44  -7.03  -4.69  -230.251267    2      1      
iter:  23  16:22:18  -7.70  -4.84  -230.251285    2      1      

Converged after 23 iterations.

Dipole moment: (-3.460137, -4.770232, -0.618972) |e|*Ang

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

Kinetic:       -356.731420
Potential:     +256.123408
External:        +0.000000
XC:            -111.290806
Entropy (-ST):   -2.033306
Local:          -17.335814
--------------------------
Free energy:   -231.267937
Extrapolated:  -230.251285

Fermi level: -6.05490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.41961    0.21658
  0   297     -6.40374    0.21563
  0   298     -6.37063    0.21315
  0   299     -6.35143    0.21133

  1   296     -6.10735    0.27919
  1   297     -6.08066    0.25069
  1   298     -6.05636    0.22384
  1   299     -5.99136    0.15391



Forces in eV/Ang:
  0 Pt    0.02759   -0.01739   -0.07635
  1 Pt    0.02203   -0.00029   -0.18131
  2 Pt   -0.02199   -0.00029   -0.07460
  3 Pt    0.00499   -0.01913   -0.08577
  4 Pt   -0.00132   -0.03504   -0.07351
  5 Pt    0.02657    0.00110   -0.10104
  6 Pt    0.02455    0.00424   -0.07457
  7 Pt    0.00358    0.02035   -0.07421
  8 Pt   -0.00292   -0.00100   -0.08696
  9 Pt   -0.07573   -0.00735    0.02519
 10 Pt   -0.02217    0.02964    0.12845
 11 Pt    0.00527    0.02416    0.16712
 12 Pt    0.00763    0.06869    0.00909
 13 Pt   -0.01770    0.03405    0.15623
 14 Pt   -0.08218   -0.02687    0.09202
 15 Pt   -0.03627    0.00915    0.01244
 16 Pt   -0.07536   -0.00233    0.02243
 17 Pt    0.03791    0.02726    0.00728
 18 Pt    0.02183   -0.01746   -0.03345
 19 Pt   -0.00210   -0.00495    0.00596
 20 Pt   -0.00520    0.00199    0.02004
 21 Pt   -0.00028    0.00402    0.00696
 22 Pt    0.00035   -0.00323    0.01166
 23 Pt   -0.00819   -0.03091    0.04910
 24 Pt   -0.00311   -0.00174    0.00014
 25 Pt    0.00447    0.00390    0.03234
 26 Pt   -0.00021    0.00720   -0.00309
 27 Pt    0.01685   -0.01439   -0.00633
 28 Pt   -0.01267   -0.01401    0.03339
 29 Pt   -0.00488    0.00840    0.02727
 30 Pt    0.01804    0.00283   -0.02465
 31 Pt    0.03123    0.00459    0.04088
 32 Pt    0.00560   -0.00897    0.08959
 33 Pt    0.00566   -0.00996    0.00692
 34 Pt    0.00727   -0.00474    0.03971
 35 Pt   -0.00599    0.00946   -0.00328
 36 N     0.59091   -0.10373   -1.00717
 37 O     0.46357   -0.08638   -0.79886
 38 C    -1.13322    0.15836    1.69736
 39 N     0.00861    0.00011   -0.01081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.177712    2.536569   19.034501    ( 0.0000,  0.0000,  0.0000)
  37 O      5.720998    2.736149   20.942615    ( 0.0000,  0.0000,  0.0000)
  38 C      6.380840    2.644476   19.956142    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165374    0.832019   17.960780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:53  -2.93   +inf  -230.289423    3      1      
iter:   2  16:49:29  -3.85  -3.19  -230.286279    2      1      
iter:   3  16:54:05  -4.38  -3.20  -230.282053    3      1      
iter:   4  16:58:41  -3.68  -3.27  -230.266846    3      1      
iter:   5  17:03:16  -4.89  -3.62  -230.267915    2      1      
iter:   6  17:07:53  -5.69  -3.78  -230.267925    2      1      
iter:   7  17:12:29  -5.36  -3.78  -230.267640    3      1      
iter:   8  17:17:04  -5.63  -3.80  -230.267789    3      1      
iter:   9  17:21:40  -5.93  -3.70  -230.267664    2      1      
iter:  10  17:26:15  -5.17  -3.74  -230.267553    3      1      
iter:  11  17:30:50  -5.37  -3.82  -230.266256    2      1      
iter:  12  17:35:25  -5.80  -3.99  -230.266204    2      1      
iter:  13  17:40:01  -5.79  -4.06  -230.266287    2      1      
iter:  14  17:44:36  -5.79  -4.19  -230.266122    3      1      
iter:  15  17:49:12  -6.42  -4.27  -230.266236    2      1      
iter:  16  17:53:47  -6.62  -4.33  -230.266340    2      1      
iter:  17  17:58:23  -6.54  -4.41  -230.266292    2      1      
iter:  18  18:02:59  -7.18  -4.42  -230.266279    2      1      
iter:  19  18:07:33  -7.46  -4.55  -230.266299    2      1      

Converged after 19 iterations.

Dipole moment: (-3.469103, -4.776563, -0.567488) |e|*Ang

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

Kinetic:       -356.835905
Potential:     +256.171349
External:        +0.000000
XC:            -111.258473
Entropy (-ST):   -2.033420
Local:          -17.326560
--------------------------
Free energy:   -231.283009
Extrapolated:  -230.266299

Fermi level: -6.00766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37232    0.21657
  0   297     -6.35647    0.21563
  0   298     -6.32354    0.21317
  0   299     -6.30420    0.21133

  1   296     -6.06014    0.27924
  1   297     -6.03332    0.25058
  1   298     -6.00905    0.22377
  1   299     -5.94439    0.15417



Forces in eV/Ang:
  0 Pt    0.02776   -0.01732   -0.07225
  1 Pt    0.02187   -0.00057   -0.17677
  2 Pt   -0.02198   -0.00005   -0.07013
  3 Pt    0.00504   -0.01923   -0.08203
  4 Pt   -0.00124   -0.03513   -0.06957
  5 Pt    0.02667    0.00112   -0.09611
  6 Pt    0.02471    0.00426   -0.07092
  7 Pt    0.00360    0.02050   -0.07009
  8 Pt   -0.00302   -0.00096   -0.08295
  9 Pt   -0.07662   -0.00678    0.02366
 10 Pt   -0.02079    0.03077    0.12714
 11 Pt    0.00479    0.02635    0.16706
 12 Pt    0.00820    0.06761    0.00837
 13 Pt   -0.01636    0.03311    0.15659
 14 Pt   -0.08414   -0.02760    0.09231
 15 Pt   -0.03504    0.00925    0.01198
 16 Pt   -0.07548   -0.00426    0.02285
 17 Pt    0.03689    0.02778    0.00707
 18 Pt    0.01878   -0.01578   -0.03303
 19 Pt   -0.00008   -0.00620    0.00453
 20 Pt   -0.00342    0.00205    0.01715
 21 Pt   -0.00346    0.00342    0.00520
 22 Pt    0.00324   -0.00455    0.01034
 23 Pt   -0.00780   -0.03343    0.04984
 24 Pt   -0.00404    0.00124   -0.00096
 25 Pt    0.00591    0.00303    0.03156
 26 Pt   -0.00046    0.00812   -0.00368
 27 Pt    0.01876   -0.01183   -0.00132
 28 Pt   -0.01498   -0.01366    0.03571
 29 Pt   -0.00052    0.00417    0.02732
 30 Pt    0.01537    0.00277   -0.01729
 31 Pt    0.02712    0.00825    0.03979
 32 Pt   -0.01513   -0.00516    0.03326
 33 Pt    0.00518   -0.01161    0.01216
 34 Pt    0.00829   -0.00282    0.04370
 35 Pt   -0.00561    0.00631    0.00432
 36 N    -0.01660    0.00126   -0.04909
 37 O     0.04651    0.00927   -0.10445
 38 C    -0.11284   -0.00426    0.14791
 39 N     0.00281   -0.00008    0.00356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.177053    2.536764   19.034900    ( 0.0000,  0.0000,  0.0000)
  37 O      5.721168    2.736176   20.942058    ( 0.0000,  0.0000,  0.0000)
  38 C      6.380758    2.644070   19.955797    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165388    0.832011   17.960841    ( 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  18:36:09  -4.64   +inf  -230.279857    3      1      
iter:   2  18:40:45  -4.54  -3.08  -230.276780    3      1      
iter:   3  18:45:21  -5.46  -3.13  -230.266484    2      1      
iter:   4  18:49:57  -5.58  -3.89  -230.266114    3      1      
iter:   5  18:54:33  -6.06  -4.25  -230.266080    3      1      
iter:   6  18:59:09  -6.17  -4.38  -230.266154    3      1      
iter:   7  19:03:44  -6.89  -4.73  -230.266224    2      1      
iter:   8  19:08:20  -7.53  -4.85  -230.266221    2      1      

Converged after 8 iterations.

Dipole moment: (-3.468468, -4.776542, -0.570566) |e|*Ang

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

Kinetic:       -356.416367
Potential:     +255.796415
External:        +0.000000
XC:            -111.307979
Entropy (-ST):   -2.033410
Local:          -17.321586
--------------------------
Free energy:   -231.282926
Extrapolated:  -230.266221

Fermi level: -6.01034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37507    0.21658
  0   297     -6.35915    0.21563
  0   298     -6.32631    0.21317
  0   299     -6.30672    0.21131

  1   296     -6.06266    0.27906
  1   297     -6.03608    0.25066
  1   298     -6.01174    0.22378
  1   299     -5.94710    0.15420



Forces in eV/Ang:
  0 Pt    0.02800   -0.01726   -0.07581
  1 Pt    0.02191   -0.00133   -0.18018
  2 Pt   -0.02230   -0.00005   -0.07374
  3 Pt    0.00439   -0.01913   -0.08538
  4 Pt   -0.00064   -0.03508   -0.07281
  5 Pt    0.02659    0.00177   -0.10089
  6 Pt    0.02468    0.00433   -0.07384
  7 Pt    0.00461    0.02032   -0.07402
  8 Pt   -0.00403   -0.00114   -0.08686
  9 Pt   -0.07598   -0.00749    0.02364
 10 Pt   -0.02174    0.02988    0.12640
 11 Pt    0.00503    0.02499    0.16624
 12 Pt    0.00802    0.06806    0.00848
 13 Pt   -0.01724    0.03394    0.15520
 14 Pt   -0.08314   -0.02703    0.09078
 15 Pt   -0.03528    0.00918    0.01141
 16 Pt   -0.07553   -0.00322    0.02101
 17 Pt    0.03701    0.02763    0.00621
 18 Pt    0.02121   -0.01770   -0.03282
 19 Pt   -0.00099   -0.00517    0.00730
 20 Pt   -0.00522    0.00177    0.02092
 21 Pt   -0.00022    0.00421    0.00771
 22 Pt    0.00088   -0.00329    0.01307
 23 Pt   -0.00882   -0.03168    0.05076
 24 Pt   -0.00300   -0.00159    0.00116
 25 Pt    0.00467    0.00322    0.03294
 26 Pt   -0.00027    0.00778   -0.00173
 27 Pt    0.01802   -0.01291   -0.00742
 28 Pt   -0.01192   -0.01221    0.03133
 29 Pt   -0.00471    0.00500    0.02110
 30 Pt    0.01593    0.00237   -0.02075
 31 Pt    0.02531    0.00509    0.03577
 32 Pt   -0.00564   -0.00622    0.04754
 33 Pt    0.00610   -0.01087    0.00541
 34 Pt    0.00538   -0.00128    0.03478
 35 Pt   -0.00431    0.00808   -0.00287
 36 N     0.08058   -0.02272   -0.15520
 37 O     0.02967    0.01057   -0.11078
 38 C    -0.13193    0.00253    0.15716
 39 N     0.00266   -0.00088   -0.00328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.177236    2.536715   19.033487    ( 0.0000,  0.0000,  0.0000)
  37 O      5.721264    2.736536   20.939350    ( 0.0000,  0.0000,  0.0000)
  38 C      6.379819    2.642827   19.955268    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165453    0.831961   17.960899    ( 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  19:35:55  -4.33   +inf  -230.270181    3      1      
iter:   2  19:40:30  -4.86  -3.32  -230.269446    3      1      
iter:   3  19:45:06  -5.55  -3.33  -230.266460    2      1      
iter:   4  19:49:41  -5.67  -3.97  -230.266925    3      1      
iter:   5  19:54:16  -5.54  -4.15  -230.266442    3      1      
iter:   6  19:58:51  -6.18  -4.29  -230.266390    2      1      
iter:   7  20:03:26  -6.41  -4.33  -230.266481    2      1      
iter:   8  20:08:01  -6.84  -4.55  -230.266501    2      1      
iter:   9  20:12:36  -6.79  -4.54  -230.266549    2      1      
iter:  10  20:17:10  -7.05  -4.65  -230.266530    2      1      
iter:  11  20:21:45  -7.16  -4.67  -230.266471    2      1      
iter:  12  20:26:21  -7.32  -4.73  -230.266440    2      1      
iter:  13  20:30:54  -7.34  -4.77  -230.266434    2      1      
iter:  14  20:35:27  -7.73  -4.98  -230.266453    2      1      

Converged after 14 iterations.

Dipole moment: (-3.469683, -4.778779, -0.563044) |e|*Ang

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

Kinetic:       -356.629927
Potential:     +256.024022
External:        +0.000000
XC:            -111.315505
Entropy (-ST):   -2.033440
Local:          -17.328323
--------------------------
Free energy:   -231.283173
Extrapolated:  -230.266453

Fermi level: -6.00388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36860    0.21658
  0   297     -6.35258    0.21563
  0   298     -6.31981    0.21317
  0   299     -6.30025    0.21131

  1   296     -6.05629    0.27915
  1   297     -6.02959    0.25062
  1   298     -6.00525    0.22374
  1   299     -5.94067    0.15423



Forces in eV/Ang:
  0 Pt    0.02765   -0.01697   -0.07791
  1 Pt    0.02185   -0.00070   -0.18236
  2 Pt   -0.02190   -0.00017   -0.07593
  3 Pt    0.00454   -0.01899   -0.08743
  4 Pt   -0.00109   -0.03510   -0.07486
  5 Pt    0.02691    0.00123   -0.10274
  6 Pt    0.02428    0.00426   -0.07594
  7 Pt    0.00406    0.02026   -0.07599
  8 Pt   -0.00302   -0.00132   -0.08903
  9 Pt   -0.07635   -0.00644    0.02393
 10 Pt   -0.02130    0.03053    0.12699
 11 Pt    0.00499    0.02531    0.16660
 12 Pt    0.00764    0.06776    0.00871
 13 Pt   -0.01733    0.03311    0.15590
 14 Pt   -0.08270   -0.02762    0.09121
 15 Pt   -0.03597    0.00922    0.01169
 16 Pt   -0.07514   -0.00345    0.02170
 17 Pt    0.03732    0.02746    0.00645
 18 Pt    0.02143   -0.01745   -0.03371
 19 Pt   -0.00152   -0.00498    0.00574
 20 Pt   -0.00522    0.00130    0.01782
 21 Pt   -0.00070    0.00358    0.00700
 22 Pt    0.00071   -0.00368    0.01179
 23 Pt   -0.00816   -0.03207    0.05008
 24 Pt   -0.00314   -0.00094    0.00016
 25 Pt    0.00458    0.00397    0.03256
 26 Pt   -0.00005    0.00787   -0.00289
 27 Pt    0.01892   -0.01466    0.00219
 28 Pt   -0.01437   -0.01330    0.03904
 29 Pt   -0.00165    0.00274    0.02855
 30 Pt    0.01814    0.00315   -0.01341
 31 Pt    0.02478    0.00744    0.04175
 32 Pt   -0.01002   -0.00695    0.03344
 33 Pt    0.00575   -0.01120    0.01541
 34 Pt    0.00536   -0.00060    0.04524
 35 Pt   -0.00369    0.00865    0.00654
 36 N     0.03688   -0.01123   -0.08005
 37 O    -0.06687    0.02079    0.07085
 38 C     0.02660    0.00482   -0.04482
 39 N     0.00071    0.00016    0.00293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.176452    2.536808   19.031800    ( 0.0000,  0.0000,  0.0000)
  37 O      5.720772    2.735905   20.939446    ( 0.0000,  0.0000,  0.0000)
  38 C      6.379347    2.641697   19.955601    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165471    0.831909   17.960925    ( 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  20:45:16  -4.78   +inf  -230.268937    3      1      
iter:   2  20:49:52  -5.30  -3.55  -230.268544    3      1      
iter:   3  20:54:28  -6.08  -3.59  -230.266953    2      1      
iter:   4  20:59:04  -6.31  -4.20  -230.266553    3      1      
iter:   5  21:03:39  -6.25  -4.47  -230.266649    2      1      
iter:   6  21:08:15  -7.01  -4.61  -230.266642    2      1      
iter:   7  21:12:51  -7.00  -4.62  -230.266536    2      1      
iter:   8  21:17:27  -7.05  -4.89  -230.266498    2      1      
iter:   9  21:22:03  -7.20  -4.89  -230.266493    2      1      
iter:  10  21:26:38  -7.74  -4.89  -230.266483    2      1      

Converged after 10 iterations.

Dipole moment: (-3.469483, -4.779472, -0.560046) |e|*Ang

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

Kinetic:       -356.755032
Potential:     +256.139351
External:        +0.000000
XC:            -111.293916
Entropy (-ST):   -2.033459
Local:          -17.340158
--------------------------
Free energy:   -231.283213
Extrapolated:  -230.266483

Fermi level: -6.00127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36597    0.21658
  0   297     -6.35005    0.21563
  0   298     -6.31722    0.21317
  0   299     -6.29766    0.21132

  1   296     -6.05360    0.27908
  1   297     -6.02695    0.25060
  1   298     -6.00262    0.22373
  1   299     -5.93821    0.15440



Forces in eV/Ang:
  0 Pt    0.02749   -0.01703   -0.07766
  1 Pt    0.02191   -0.00038   -0.18220
  2 Pt   -0.02187   -0.00016   -0.07572
  3 Pt    0.00486   -0.01888   -0.08710
  4 Pt   -0.00132   -0.03507   -0.07469
  5 Pt    0.02680    0.00106   -0.10275
  6 Pt    0.02430    0.00415   -0.07582
  7 Pt    0.00375    0.02018   -0.07564
  8 Pt   -0.00271   -0.00128   -0.08859
  9 Pt   -0.07634   -0.00626    0.02310
 10 Pt   -0.02129    0.03065    0.12611
 11 Pt    0.00504    0.02494    0.16602
 12 Pt    0.00746    0.06784    0.00776
 13 Pt   -0.01771    0.03309    0.15532
 14 Pt   -0.08217   -0.02762    0.09083
 15 Pt   -0.03632    0.00919    0.01090
 16 Pt   -0.07508   -0.00328    0.02103
 17 Pt    0.03757    0.02731    0.00563
 18 Pt    0.02180   -0.01754   -0.03588
 19 Pt   -0.00129   -0.00458    0.00433
 20 Pt   -0.00562    0.00101    0.01638
 21 Pt   -0.00068    0.00352    0.00490
 22 Pt    0.00053   -0.00399    0.01023
 23 Pt   -0.00801   -0.03190    0.04822
 24 Pt   -0.00334   -0.00088   -0.00158
 25 Pt    0.00446    0.00404    0.03081
 26 Pt    0.00041    0.00792   -0.00450
 27 Pt    0.01888   -0.01357    0.00182
 28 Pt   -0.01430   -0.01312    0.03925
 29 Pt   -0.00167    0.00307    0.02874
 30 Pt    0.01686    0.00314   -0.01248
 31 Pt    0.02522    0.00714    0.04382
 32 Pt   -0.00845   -0.00688    0.02682
 33 Pt    0.00549   -0.01140    0.01403
 34 Pt    0.00558   -0.00091    0.04572
 35 Pt   -0.00360    0.00783    0.00693
 36 N    -0.02396   -0.01568   -0.04034
 37 O    -0.06177    0.00416    0.06644
 38 C     0.07379   -0.01007   -0.13335
 39 N     0.00090   -0.00030    0.00037

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.173439    2.536651   19.026382    ( 0.0000,  0.0000,  0.0000)
  37 O      5.718755    2.734159   20.940323    ( 0.0000,  0.0000,  0.0000)
  38 C      6.380234    2.638696   19.954379    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165531    0.831735   17.960787    ( 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  21:54:51  -3.82   +inf  -230.275513    3      1      
iter:   2  21:59:28  -4.57  -3.25  -230.272734    3      1      
iter:   3  22:04:05  -5.28  -3.29  -230.268937    3      1      
iter:   4  22:08:43  -5.07  -3.81  -230.266540    3      1      
iter:   5  22:13:19  -5.25  -3.90  -230.266806    3      1      
iter:   6  22:17:56  -5.85  -4.16  -230.266757    2      1      
iter:   7  22:22:33  -6.08  -4.15  -230.266155    3      1      
iter:   8  22:27:09  -6.14  -4.30  -230.266066    3      1      
iter:   9  22:31:45  -6.15  -4.32  -230.266110    2      1      
iter:  10  22:36:21  -6.93  -4.42  -230.266131    2      1      
iter:  11  22:40:57  -6.98  -4.56  -230.266119    2      1      
iter:  12  22:45:33  -6.87  -4.57  -230.266074    2      1      
iter:  13  22:50:09  -6.95  -4.67  -230.266065    2      1      
iter:  14  22:54:44  -7.14  -4.69  -230.266069    2      1      
iter:  15  22:59:20  -7.33  -4.82  -230.266068    2      1      
iter:  16  23:03:54  -7.50  -4.86  -230.266091    2      1      

Converged after 16 iterations.

Dipole moment: (-3.467103, -4.780987, -0.562894) |e|*Ang

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

Kinetic:       -356.749029
Potential:     +256.099195
External:        +0.000000
XC:            -111.252319
Entropy (-ST):   -2.033417
Local:          -17.347229
--------------------------
Free energy:   -231.282799
Extrapolated:  -230.266091

Fermi level: -6.00319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36802    0.21658
  0   297     -6.35181    0.21562
  0   298     -6.31922    0.21318
  0   299     -6.29940    0.21130

  1   296     -6.05559    0.27914
  1   297     -6.02891    0.25063
  1   298     -6.00451    0.22369
  1   299     -5.94004    0.15429



Forces in eV/Ang:
  0 Pt    0.02760   -0.01724   -0.07499
  1 Pt    0.02193   -0.00052   -0.17945
  2 Pt   -0.02195   -0.00033   -0.07322
  3 Pt    0.00491   -0.01885   -0.08471
  4 Pt   -0.00141   -0.03502   -0.07222
  5 Pt    0.02686    0.00117   -0.10005
  6 Pt    0.02437    0.00421   -0.07336
  7 Pt    0.00376    0.02035   -0.07299
  8 Pt   -0.00277   -0.00114   -0.08612
  9 Pt   -0.07606   -0.00662    0.02404
 10 Pt   -0.02137    0.03041    0.12648
 11 Pt    0.00499    0.02475    0.16689
 12 Pt    0.00759    0.06788    0.00883
 13 Pt   -0.01776    0.03336    0.15618
 14 Pt   -0.08233   -0.02742    0.09189
 15 Pt   -0.03614    0.00913    0.01209
 16 Pt   -0.07514   -0.00302    0.02176
 17 Pt    0.03745    0.02745    0.00673
 18 Pt    0.02161   -0.01737   -0.03189
 19 Pt   -0.00110   -0.00506    0.00732
 20 Pt   -0.00622    0.00098    0.01927
 21 Pt   -0.00051    0.00383    0.00832
 22 Pt    0.00059   -0.00346    0.01371
 23 Pt   -0.00822   -0.03160    0.05199
 24 Pt   -0.00308   -0.00137    0.00166
 25 Pt    0.00473    0.00368    0.03385
 26 Pt   -0.00020    0.00797   -0.00178
 27 Pt    0.02005   -0.01420   -0.00264
 28 Pt   -0.01236   -0.01169    0.03637
 29 Pt   -0.00413    0.00139    0.02278
 30 Pt    0.01773    0.00271   -0.01482
 31 Pt    0.02188    0.00276    0.03923
 32 Pt   -0.01010   -0.01086   -0.05691
 33 Pt    0.00528   -0.01141    0.01042
 34 Pt    0.00420    0.00190    0.03861
 35 Pt   -0.00200    0.00956    0.00174
 36 N    -0.01824   -0.00013    0.16056
 37 O     0.12170   -0.01189   -0.15856
 38 C    -0.04761    0.04266    0.02257
 39 N    -0.00098    0.00216    0.00665

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174097    2.536612   19.028754    ( 0.0000,  0.0000,  0.0000)
  37 O      5.719900    2.734053   20.939510    ( 0.0000,  0.0000,  0.0000)
  38 C      6.379908    2.639720   19.954396    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165476    0.831798   17.960831    ( 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  23:13:53  -4.43   +inf  -230.273862    3      1      
iter:   2  23:18:30  -4.66  -3.16  -230.274159    3      1      
iter:   3  23:23:07  -5.58  -3.19  -230.266381    3      1      
iter:   4  23:27:44  -5.84  -4.04  -230.266713    3      1      
iter:   5  23:32:20  -5.77  -4.17  -230.266561    3      1      
iter:   6  23:36:55  -6.16  -4.40  -230.266375    2      1      
iter:   7  23:41:29  -6.55  -4.42  -230.266528    2      1      
iter:   8  23:46:05  -7.01  -4.57  -230.266551    2      1      
iter:   9  23:50:38  -6.92  -4.60  -230.266578    2      1      
iter:  10  23:55:12  -7.42  -4.71  -230.266536    2      1      

Converged after 10 iterations.

Dipole moment: (-3.468412, -4.779373, -0.563699) |e|*Ang

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

Kinetic:       -356.367534
Potential:     +255.743334
External:        +0.000000
XC:            -111.314951
Entropy (-ST):   -2.033402
Local:          -17.310685
--------------------------
Free energy:   -231.283237
Extrapolated:  -230.266536

Fermi level: -6.00413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36889    0.21658
  0   297     -6.35287    0.21563
  0   298     -6.32014    0.21318
  0   299     -6.30045    0.21131

  1   296     -6.05648    0.27910
  1   297     -6.02982    0.25062
  1   298     -6.00547    0.22371
  1   299     -5.94105    0.15437



Forces in eV/Ang:
  0 Pt    0.02730   -0.01681   -0.07593
  1 Pt    0.02217    0.00002   -0.18011
  2 Pt   -0.02168   -0.00022   -0.07408
  3 Pt    0.00496   -0.01874   -0.08549
  4 Pt   -0.00168   -0.03508   -0.07319
  5 Pt    0.02703    0.00077   -0.10087
  6 Pt    0.02409    0.00395   -0.07423
  7 Pt    0.00346    0.02009   -0.07414
  8 Pt   -0.00218   -0.00148   -0.08700
  9 Pt   -0.07615   -0.00565    0.02324
 10 Pt   -0.02162    0.03080    0.12542
 11 Pt    0.00519    0.02473    0.16590
 12 Pt    0.00699    0.06790    0.00812
 13 Pt   -0.01807    0.03279    0.15511
 14 Pt   -0.08148   -0.02779    0.09105
 15 Pt   -0.03717    0.00909    0.01125
 16 Pt   -0.07479   -0.00296    0.02109
 17 Pt    0.03806    0.02691    0.00590
 18 Pt    0.02115   -0.01626   -0.03276
 19 Pt   -0.00188   -0.00422    0.00443
 20 Pt   -0.00558    0.00088    0.01675
 21 Pt   -0.00013    0.00322    0.00575
 22 Pt   -0.00067   -0.00371    0.01091
 23 Pt   -0.00707   -0.03325    0.05067
 24 Pt   -0.00328   -0.00156   -0.00082
 25 Pt    0.00428    0.00458    0.03136
 26 Pt    0.00042    0.00792   -0.00415
 27 Pt    0.01868   -0.01304   -0.00443
 28 Pt   -0.01174   -0.01134    0.03405
 29 Pt   -0.00354    0.00373    0.02371
 30 Pt    0.01661    0.00313   -0.01857
 31 Pt    0.02371    0.00280    0.03645
 32 Pt   -0.01394   -0.01098   -0.02277
 33 Pt    0.00528   -0.01155    0.00698
 34 Pt    0.00505   -0.00011    0.03587
 35 Pt   -0.00299    0.00772   -0.00017
 36 N     0.03919    0.00324    0.06949
 37 O     0.06190    0.00683   -0.08448
 38 C    -0.05774    0.04348    0.01995
 39 N    -0.00004    0.00325    0.00291

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174846    2.536655   19.031417    ( 0.0000,  0.0000,  0.0000)
  37 O      5.721464    2.732374   20.937581    ( 0.0000,  0.0000,  0.0000)
  38 C      6.378512    2.639984   19.953078    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165372    0.831886   17.960905    ( 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  00:14:00  -4.08   +inf  -230.277040    3      1      
iter:   2  00:18:35  -4.49  -3.11  -230.275029    3      1      
iter:   3  00:23:11  -5.22  -3.13  -230.266725    2      1      
iter:   4  00:27:46  -5.43  -3.76  -230.266997    3      1      
iter:   5  00:32:21  -5.30  -3.95  -230.266285    3      1      
iter:   6  00:36:57  -5.79  -4.12  -230.266101    2      1      
iter:   7  00:41:32  -6.16  -4.23  -230.266326    2      1      
iter:   8  00:46:08  -6.64  -4.37  -230.266372    2      1      
iter:   9  00:50:43  -6.66  -4.39  -230.266457    2      1      
iter:  10  00:55:19  -6.84  -4.51  -230.266419    2      1      
iter:  11  00:59:55  -6.96  -4.64  -230.266310    2      1      
iter:  12  01:04:30  -7.29  -4.82  -230.266314    2      1      
iter:  13  01:08:59  -7.64  -4.84  -230.266362    2      1      

Converged after 13 iterations.

Dipole moment: (-3.469682, -4.779006, -0.563424) |e|*Ang

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

Kinetic:       -356.164411
Potential:     +255.608529
External:        +0.000000
XC:            -111.384821
Entropy (-ST):   -2.033299
Local:          -17.309010
--------------------------
Free energy:   -231.283012
Extrapolated:  -230.266362

Fermi level: -6.00402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36881    0.21658
  0   297     -6.35279    0.21563
  0   298     -6.32006    0.21318
  0   299     -6.30031    0.21130

  1   296     -6.05629    0.27900
  1   297     -6.02973    0.25063
  1   298     -6.00538    0.22373
  1   299     -5.94094    0.15436



Forces in eV/Ang:
  0 Pt    0.02771   -0.01746   -0.07687
  1 Pt    0.02195   -0.00073   -0.18110
  2 Pt   -0.02192   -0.00047   -0.07494
  3 Pt    0.00496   -0.01892   -0.08645
  4 Pt   -0.00134   -0.03488   -0.07401
  5 Pt    0.02670    0.00126   -0.10159
  6 Pt    0.02452    0.00430   -0.07520
  7 Pt    0.00371    0.02047   -0.07488
  8 Pt   -0.00285   -0.00103   -0.08782
  9 Pt   -0.07616   -0.00701    0.02465
 10 Pt   -0.02150    0.03027    0.12725
 11 Pt    0.00502    0.02471    0.16764
 12 Pt    0.00782    0.06811    0.00923
 13 Pt   -0.01771    0.03360    0.15679
 14 Pt   -0.08260   -0.02724    0.09239
 15 Pt   -0.03598    0.00913    0.01241
 16 Pt   -0.07540   -0.00321    0.02264
 17 Pt    0.03750    0.02749    0.00720
 18 Pt    0.02095   -0.01727   -0.03432
 19 Pt   -0.00159   -0.00525    0.00374
 20 Pt   -0.00560    0.00081    0.01521
 21 Pt   -0.00067    0.00402    0.00525
 22 Pt    0.00078   -0.00310    0.00991
 23 Pt   -0.00796   -0.03184    0.04892
 24 Pt   -0.00300   -0.00117   -0.00153
 25 Pt    0.00454    0.00369    0.03048
 26 Pt   -0.00019    0.00756   -0.00477
 27 Pt    0.01900   -0.01431   -0.00033
 28 Pt   -0.01485   -0.01406    0.03657
 29 Pt   -0.00237    0.00218    0.02601
 30 Pt    0.01642    0.00334   -0.01477
 31 Pt    0.02356    0.00676    0.03859
 32 Pt   -0.00904   -0.00814    0.01209
 33 Pt    0.00588   -0.01093    0.01215
 34 Pt    0.00512    0.00057    0.04129
 35 Pt   -0.00375    0.00789    0.00444
 36 N     0.09581   -0.01482   -0.12717
 37 O    -0.08331    0.02207    0.09705
 38 C    -0.02465    0.01643   -0.01712
 39 N     0.00057    0.00094   -0.00018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174938    2.536542   19.032254    ( 0.0000,  0.0000,  0.0000)
  37 O      5.722166    2.728772   20.936537    ( 0.0000,  0.0000,  0.0000)
  38 C      6.376798    2.639039   19.950875    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165217    0.831923   17.960951    ( 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  01:19:02  -4.16   +inf  -230.268859    3      1      
iter:   2  01:23:38  -4.77  -3.32  -230.268102    3      1      
iter:   3  01:28:14  -5.42  -3.36  -230.265486    2      1      
iter:   4  01:32:49  -5.75  -3.97  -230.265961    3      1      
iter:   5  01:37:24  -5.96  -4.31  -230.265714    3      1      
iter:   6  01:42:00  -6.55  -4.41  -230.265697    2      1      
iter:   7  01:46:35  -6.43  -4.44  -230.265899    2      1      
iter:   8  01:51:11  -6.94  -4.60  -230.265915    2      1      
iter:   9  01:55:47  -6.83  -4.63  -230.265892    2      1      
iter:  10  02:00:22  -7.10  -4.84  -230.265882    2      1      
iter:  11  02:04:54  -7.75  -4.87  -230.265846    2      1      

Converged after 11 iterations.

Dipole moment: (-3.470083, -4.778243, -0.563509) |e|*Ang

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

Kinetic:       -356.053438
Potential:     +255.544942
External:        +0.000000
XC:            -111.417209
Entropy (-ST):   -2.033185
Local:          -17.323549
--------------------------
Free energy:   -231.282439
Extrapolated:  -230.265846

Fermi level: -6.00439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36913    0.21658
  0   297     -6.35321    0.21563
  0   298     -6.32040    0.21318
  0   299     -6.30076    0.21131

  1   296     -6.05671    0.27907
  1   297     -6.03008    0.25062
  1   298     -6.00573    0.22371
  1   299     -5.94127    0.15434



Forces in eV/Ang:
  0 Pt    0.02769   -0.01736   -0.07776
  1 Pt    0.02189   -0.00076   -0.18213
  2 Pt   -0.02189   -0.00022   -0.07596
  3 Pt    0.00489   -0.01905   -0.08744
  4 Pt   -0.00114   -0.03490   -0.07522
  5 Pt    0.02657    0.00125   -0.10280
  6 Pt    0.02467    0.00430   -0.07606
  7 Pt    0.00380    0.02035   -0.07585
  8 Pt   -0.00313   -0.00106   -0.08875
  9 Pt   -0.07620   -0.00723    0.02420
 10 Pt   -0.02179    0.02999    0.12641
 11 Pt    0.00531    0.02441    0.16692
 12 Pt    0.00763    0.06837    0.00911
 13 Pt   -0.01763    0.03392    0.15598
 14 Pt   -0.08244   -0.02713    0.09204
 15 Pt   -0.03601    0.00926    0.01229
 16 Pt   -0.07550   -0.00305    0.02213
 17 Pt    0.03765    0.02730    0.00724
 18 Pt    0.02161   -0.01754   -0.03425
 19 Pt   -0.00192   -0.00509    0.00430
 20 Pt   -0.00560    0.00080    0.01643
 21 Pt   -0.00029    0.00429    0.00533
 22 Pt    0.00017   -0.00262    0.01046
 23 Pt   -0.00781   -0.03119    0.04911
 24 Pt   -0.00285   -0.00194   -0.00136
 25 Pt    0.00442    0.00360    0.03069
 26 Pt   -0.00026    0.00718   -0.00451
 27 Pt    0.01874   -0.01342   -0.00086
 28 Pt   -0.01382   -0.01342    0.03784
 29 Pt   -0.00494    0.00367    0.02687
 30 Pt    0.01559    0.00322   -0.01462
 31 Pt    0.02345    0.00559    0.03976
 32 Pt   -0.00396   -0.00726    0.01744
 33 Pt    0.00597   -0.01117    0.01260
 34 Pt    0.00553   -0.00018    0.04193
 35 Pt   -0.00433    0.00716    0.00474
 36 N     0.14416   -0.02236   -0.25071
 37 O    -0.14957    0.02812    0.17165
 38 C    -0.02344    0.00346    0.02455
 39 N     0.00092   -0.00026    0.00489

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.175509    2.536241   19.030418    ( 0.0000,  0.0000,  0.0000)
  37 O      5.721015    2.724486   20.937200    ( 0.0000,  0.0000,  0.0000)
  38 C      6.375373    2.637400   19.948812    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165055    0.831925   17.961111    ( 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  02:46:42  -4.06   +inf  -230.269667    3      1      
iter:   2  02:51:17  -4.96  -3.65  -230.268652    3      1      
iter:   3  02:55:53  -5.57  -3.69  -230.267692    3      1      
iter:   4  03:00:28  -5.64  -3.90  -230.266488    3      1      
iter:   5  03:05:03  -5.70  -4.10  -230.266557    3      1      
iter:   6  03:09:38  -6.74  -4.35  -230.266580    2      1      
iter:   7  03:14:14  -6.11  -4.34  -230.266294    3      1      
iter:   8  03:18:49  -6.49  -4.41  -230.266199    2      1      
iter:   9  03:23:24  -6.73  -4.41  -230.266110    2      1      
iter:  10  03:27:59  -7.20  -4.45  -230.266159    2      1      
iter:  11  03:32:34  -7.07  -4.57  -230.266267    2      1      
iter:  12  03:37:06  -7.06  -4.72  -230.266268    2      1      
iter:  13  03:41:35  -7.38  -4.84  -230.266229    2      1      
iter:  14  03:46:02  -7.36  -4.92  -230.266208    2      1      
iter:  15  03:50:31  -7.51  -4.97  -230.266201    2      1      

Converged after 15 iterations.

Dipole moment: (-3.468988, -4.777883, -0.563941) |e|*Ang

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

Kinetic:       -356.292969
Potential:     +255.745494
External:        +0.000000
XC:            -111.355625
Entropy (-ST):   -2.033024
Local:          -17.346590
--------------------------
Free energy:   -231.282713
Extrapolated:  -230.266201

Fermi level: -6.00450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36918    0.21657
  0   297     -6.35328    0.21563
  0   298     -6.32046    0.21317
  0   299     -6.30095    0.21132

  1   296     -6.05689    0.27913
  1   297     -6.03017    0.25058
  1   298     -6.00583    0.22369
  1   299     -5.94139    0.15434



Forces in eV/Ang:
  0 Pt    0.02759   -0.01728   -0.07601
  1 Pt    0.02209   -0.00044   -0.18007
  2 Pt   -0.02210   -0.00001   -0.07379
  3 Pt    0.00513   -0.01913   -0.08568
  4 Pt   -0.00116   -0.03520   -0.07269
  5 Pt    0.02641    0.00102   -0.10010
  6 Pt    0.02462    0.00425   -0.07502
  7 Pt    0.00367    0.02030   -0.07383
  8 Pt   -0.00298   -0.00085   -0.08708
  9 Pt   -0.07586   -0.00685    0.02297
 10 Pt   -0.02116    0.03074    0.12533
 11 Pt    0.00433    0.02550    0.16638
 12 Pt    0.00848    0.06699    0.00776
 13 Pt   -0.01752    0.03251    0.15548
 14 Pt   -0.08334   -0.02784    0.09143
 15 Pt   -0.03549    0.00929    0.01106
 16 Pt   -0.07530   -0.00287    0.02096
 17 Pt    0.03698    0.02842    0.00570
 18 Pt    0.02204   -0.01800   -0.03419
 19 Pt   -0.00160   -0.00576    0.00572
 20 Pt   -0.00577    0.00087    0.01644
 21 Pt   -0.00113    0.00361    0.00746
 22 Pt    0.00131   -0.00333    0.01158
 23 Pt   -0.00817   -0.03130    0.04955
 24 Pt   -0.00272   -0.00066    0.00025
 25 Pt    0.00476    0.00400    0.03271
 26 Pt   -0.00070    0.00804   -0.00296
 27 Pt    0.01951   -0.01370   -0.00376
 28 Pt   -0.01452   -0.01344    0.03383
 29 Pt   -0.00669    0.00464    0.02521
 30 Pt    0.01630    0.00278   -0.01787
 31 Pt    0.02440    0.00452    0.03948
 32 Pt   -0.00404   -0.00774   -0.01100
 33 Pt    0.00537   -0.01085    0.00946
 34 Pt    0.00577    0.00018    0.04067
 35 Pt   -0.00379    0.00797    0.00204
 36 N     0.07800   -0.00727   -0.16436
 37 O    -0.06847    0.03106    0.03867
 38 C    -0.02664    0.01017    0.11660
 39 N     0.00382   -0.00103   -0.00595

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174597    2.535889   19.026397    ( 0.0000,  0.0000,  0.0000)
  37 O      5.718954    2.719481   20.936257    ( 0.0000,  0.0000,  0.0000)
  38 C      6.374605    2.634189   19.947735    ( 0.0000,  0.0000,  0.0000)
  39 N      4.164998    0.831820   17.961099    ( 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  04:10:30  -3.88   +inf  -230.268840    3      1      
iter:   2  04:15:06  -4.85  -3.64  -230.267807    3      1      
iter:   3  04:19:41  -5.55  -3.69  -230.267272    2      1      
iter:   4  04:24:16  -5.90  -4.01  -230.266738    3      1      
iter:   5  04:28:52  -5.63  -4.20  -230.266641    3      1      
iter:   6  04:33:27  -6.33  -4.33  -230.266636    2      1      
iter:   7  04:38:03  -6.25  -4.33  -230.266399    3      1      
iter:   8  04:42:38  -6.13  -4.49  -230.266260    3      1      
iter:   9  04:47:13  -6.79  -4.50  -230.266262    2      1      
iter:  10  04:51:49  -6.59  -4.50  -230.266225    2      1      
iter:  11  04:56:24  -6.87  -4.66  -230.266262    2      1      
iter:  12  05:01:00  -7.38  -4.78  -230.266290    2      1      
iter:  13  05:05:32  -7.58  -4.85  -230.266309    2      1      

Converged after 13 iterations.

Dipole moment: (-3.468460, -4.779679, -0.560412) |e|*Ang

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

Kinetic:       -356.487904
Potential:     +255.900459
External:        +0.000000
XC:            -111.316506
Entropy (-ST):   -2.032984
Local:          -17.345865
--------------------------
Free energy:   -231.282801
Extrapolated:  -230.266309

Fermi level: -6.00116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36598    0.21658
  0   297     -6.34999    0.21563
  0   298     -6.31722    0.21318
  0   299     -6.29752    0.21131

  1   296     -6.05350    0.27908
  1   297     -6.02686    0.25061
  1   298     -6.00245    0.22365
  1   299     -5.93815    0.15443



Forces in eV/Ang:
  0 Pt    0.02768   -0.01785   -0.07544
  1 Pt    0.02147   -0.00121   -0.17988
  2 Pt   -0.02167   -0.00118   -0.07387
  3 Pt    0.00478   -0.01825   -0.08503
  4 Pt   -0.00161   -0.03422   -0.07313
  5 Pt    0.02729    0.00176   -0.10090
  6 Pt    0.02432    0.00435   -0.07337
  7 Pt    0.00365    0.02070   -0.07341
  8 Pt   -0.00260   -0.00125   -0.08623
  9 Pt   -0.07636   -0.00755    0.02206
 10 Pt   -0.02212    0.02931    0.12500
 11 Pt    0.00590    0.02326    0.16599
 12 Pt    0.00700    0.06964    0.00775
 13 Pt   -0.01800    0.03528    0.15541
 14 Pt   -0.08149   -0.02621    0.09068
 15 Pt   -0.03650    0.00890    0.01092
 16 Pt   -0.07552   -0.00315    0.02014
 17 Pt    0.03803    0.02628    0.00571
 18 Pt    0.02150   -0.01775   -0.03325
 19 Pt   -0.00109   -0.00477    0.00639
 20 Pt   -0.00588    0.00102    0.02046
 21 Pt   -0.00042    0.00467    0.00594
 22 Pt    0.00084   -0.00283    0.01186
 23 Pt   -0.00847   -0.03108    0.05135
 24 Pt   -0.00317   -0.00192   -0.00025
 25 Pt    0.00443    0.00283    0.03164
 26 Pt    0.00022    0.00723   -0.00264
 27 Pt    0.01898   -0.01443   -0.00384
 28 Pt   -0.01485   -0.01427    0.03523
 29 Pt   -0.00635    0.00471    0.02354
 30 Pt    0.01781    0.00300   -0.01754
 31 Pt    0.02555    0.00483    0.03897
 32 Pt   -0.00943   -0.00728   -0.05702
 33 Pt    0.00592   -0.01106    0.01045
 34 Pt    0.00600   -0.00148    0.04246
 35 Pt   -0.00418    0.00898    0.00267
 36 N    -0.00563    0.00637    0.00268
 37 O    -0.03226   -0.01049   -0.01980
 38 C     0.01022   -0.00654    0.05615
 39 N     0.00430   -0.00025   -0.00442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174670    2.535974   19.026250    ( 0.0000,  0.0000,  0.0000)
  37 O      5.718251    2.719622   20.936105    ( 0.0000,  0.0000,  0.0000)
  38 C      6.374993    2.634039   19.948291    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165070    0.831811   17.961035    ( 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  05:34:01  -5.25   +inf  -230.267022    3      1      
iter:   2  05:38:36  -5.88  -3.86  -230.266688    2      1      
iter:   3  05:43:11  -6.53  -3.92  -230.266530    2      1      
iter:   4  05:47:47  -6.32  -4.28  -230.266425    2      1      
iter:   5  05:52:22  -6.83  -4.71  -230.266352    2      1      
iter:   6  05:56:58  -7.38  -4.97  -230.266342    2      1      
iter:   7  06:01:31  -7.31  -4.95  -230.266352    2      1      
iter:   8  06:05:59  -7.55  -5.17  -230.266333    2      1      

Converged after 8 iterations.

Dipole moment: (-3.468574, -4.779926, -0.559679) |e|*Ang

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

Kinetic:       -356.531673
Potential:     +255.928989
External:        +0.000000
XC:            -111.309165
Entropy (-ST):   -2.033020
Local:          -17.337975
--------------------------
Free energy:   -231.282843
Extrapolated:  -230.266333

Fermi level: -6.00062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36538    0.21658
  0   297     -6.34938    0.21563
  0   298     -6.31666    0.21318
  0   299     -6.29697    0.21131

  1   296     -6.05296    0.27909
  1   297     -6.02630    0.25060
  1   298     -6.00191    0.22366
  1   299     -5.93759    0.15442



Forces in eV/Ang:
  0 Pt    0.02741   -0.01746   -0.07632
  1 Pt    0.02194   -0.00076   -0.18071
  2 Pt   -0.02179   -0.00030   -0.07463
  3 Pt    0.00496   -0.01872   -0.08597
  4 Pt   -0.00104   -0.03465   -0.07374
  5 Pt    0.02645    0.00133   -0.10115
  6 Pt    0.02461    0.00427   -0.07466
  7 Pt    0.00365    0.02006   -0.07423
  8 Pt   -0.00291   -0.00115   -0.08720
  9 Pt   -0.07625   -0.00714    0.02347
 10 Pt   -0.02137    0.03021    0.12547
 11 Pt    0.00502    0.02481    0.16677
 12 Pt    0.00791    0.06821    0.00857
 13 Pt   -0.01753    0.03372    0.15584
 14 Pt   -0.08283   -0.02719    0.09182
 15 Pt   -0.03589    0.00901    0.01184
 16 Pt   -0.07547   -0.00327    0.02132
 17 Pt    0.03744    0.02745    0.00658
 18 Pt    0.02253   -0.01809   -0.03506
 19 Pt   -0.00199   -0.00532    0.00523
 20 Pt   -0.00618    0.00060    0.01572
 21 Pt   -0.00046    0.00427    0.00642
 22 Pt    0.00050   -0.00257    0.01114
 23 Pt   -0.00804   -0.03063    0.04919
 24 Pt   -0.00274   -0.00189   -0.00052
 25 Pt    0.00472    0.00367    0.03208
 26 Pt   -0.00054    0.00724   -0.00357
 27 Pt    0.01938   -0.01487    0.00060
 28 Pt   -0.01684   -0.01498    0.03585
 29 Pt   -0.00377    0.00318    0.02889
 30 Pt    0.01787    0.00312   -0.01446
 31 Pt    0.02458    0.00674    0.04346
 32 Pt   -0.01089   -0.00975   -0.04646
 33 Pt    0.00578   -0.01098    0.01332
 34 Pt    0.00475    0.00060    0.04323
 35 Pt   -0.00303    0.00914    0.00397
 36 N     0.00106    0.00453    0.05773
 37 O    -0.02619    0.02104   -0.01936
 38 C     0.02636    0.00717    0.03666
 39 N     0.00724    0.00110   -0.00092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.175353    2.537262   19.020168    ( 0.0000,  0.0000,  0.0000)
  37 O      5.701281    2.712767   20.930417    ( 0.0000,  0.0000,  0.0000)
  38 C      6.380647    2.625639   19.957047    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166506    0.831529   17.959807    ( 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  06:20:44  -2.72   +inf  -230.296691    4      1      
iter:   2  06:25:20  -3.51  -2.96  -230.289051    3      1      
iter:   3  06:29:54  -4.11  -2.97  -230.270150    3      1      
iter:   4  06:34:30  -4.44  -3.48  -230.264757    3      1      
iter:   5  06:39:04  -4.54  -3.59  -230.263198    3      1      
iter:   6  06:43:39  -5.13  -3.78  -230.262932    3      1      
iter:   7  06:48:14  -5.41  -3.79  -230.261798    3      1      
iter:   8  06:52:49  -5.19  -3.99  -230.260978    3      1      
iter:   9  06:57:24  -5.84  -3.93  -230.261207    2      1      
iter:  10  07:01:59  -5.83  -3.91  -230.261173    2      1      
iter:  11  07:06:33  -5.89  -4.10  -230.261267    3      1      
iter:  12  07:11:08  -6.24  -4.23  -230.261067    2      1      
iter:  13  07:15:42  -6.65  -4.26  -230.260944    2      1      
iter:  14  07:20:17  -6.30  -4.30  -230.261105    2      1      
iter:  15  07:24:51  -6.57  -4.45  -230.261158    2      1      
iter:  16  07:29:26  -7.39  -4.47  -230.261098    2      1      
iter:  17  07:34:00  -7.19  -4.59  -230.261060    2      1      
iter:  18  07:38:35  -6.87  -4.73  -230.261010    2      1      
iter:  19  07:43:10  -7.46  -4.87  -230.261030    2      1      

Converged after 19 iterations.

Dipole moment: (-3.466711, -4.784442, -0.543524) |e|*Ang

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

Kinetic:       -356.929641
Potential:     +256.199063
External:        +0.000000
XC:            -111.173128
Entropy (-ST):   -2.033901
Local:          -17.340373
--------------------------
Free energy:   -231.277981
Extrapolated:  -230.261030

Fermi level: -5.98621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35091    0.21658
  0   297     -6.33460    0.21561
  0   298     -6.30219    0.21318
  0   299     -6.28243    0.21130

  1   296     -6.03864    0.27918
  1   297     -6.01185    0.25056
  1   298     -5.98751    0.22366
  1   299     -5.92333    0.15457



Forces in eV/Ang:
  0 Pt    0.02774   -0.01797   -0.07867
  1 Pt    0.02187   -0.00081   -0.18300
  2 Pt   -0.02205   -0.00118   -0.07718
  3 Pt    0.00531   -0.01868   -0.08850
  4 Pt   -0.00188   -0.03497   -0.07592
  5 Pt    0.02698    0.00114   -0.10316
  6 Pt    0.02434    0.00461   -0.07711
  7 Pt    0.00345    0.02105   -0.07677
  8 Pt   -0.00227   -0.00055   -0.08997
  9 Pt   -0.07646   -0.00681    0.02354
 10 Pt   -0.02096    0.03027    0.12612
 11 Pt    0.00486    0.02437    0.16660
 12 Pt    0.00776    0.06805    0.00767
 13 Pt   -0.01785    0.03367    0.15581
 14 Pt   -0.08256   -0.02729    0.09107
 15 Pt   -0.03589    0.00917    0.01118
 16 Pt   -0.07533   -0.00324    0.02110
 17 Pt    0.03743    0.02771    0.00542
 18 Pt    0.02095   -0.01733   -0.03289
 19 Pt   -0.00078   -0.00565    0.00539
 20 Pt   -0.00648    0.00043    0.01581
 21 Pt   -0.00119    0.00384    0.00713
 22 Pt    0.00096   -0.00317    0.01200
 23 Pt   -0.00837   -0.03204    0.05091
 24 Pt   -0.00318   -0.00063    0.00044
 25 Pt    0.00483    0.00375    0.03222
 26 Pt   -0.00006    0.00827   -0.00353
 27 Pt    0.02110   -0.01749   -0.00224
 28 Pt   -0.01338   -0.01207    0.03624
 29 Pt    0.00891   -0.00899    0.01555
 30 Pt    0.02202    0.00273   -0.01673
 31 Pt    0.01896    0.00797    0.03318
 32 Pt   -0.02699   -0.01579   -0.12571
 33 Pt    0.00498   -0.01062    0.00996
 34 Pt    0.00186    0.00580    0.03650
 35 Pt    0.00130    0.01404   -0.00093
 36 N    -0.29888    0.04756    0.72759
 37 O     0.17743    0.02555   -0.04017
 38 C     0.15637    0.04905   -0.51909
 39 N    -0.01661    0.00405    0.01830

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174616    2.536295   19.026103    ( 0.0000,  0.0000,  0.0000)
  37 O      5.714815    2.717633   20.934819    ( 0.0000,  0.0000,  0.0000)
  38 C      6.376289    2.632506   19.950249    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165346    0.831766   17.960723    ( 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  08:02:36  -2.92   +inf  -230.285287    4      1      
iter:   2  08:07:12  -3.68  -3.00  -230.282420    3      1      
iter:   3  08:11:47  -4.27  -3.01  -230.269772    3      1      
iter:   4  08:16:23  -4.58  -3.46  -230.268333    3      1      
iter:   5  08:20:58  -4.61  -3.65  -230.266449    3      1      
iter:   6  08:25:34  -5.35  -3.82  -230.266299    2      1      
iter:   7  08:30:09  -5.43  -3.84  -230.266267    2      1      
iter:   8  08:34:44  -5.47  -4.05  -230.266604    3      1      
iter:   9  08:39:20  -5.77  -4.00  -230.266821    3      1      
iter:  10  08:43:55  -6.20  -4.07  -230.266834    2      1      
iter:  11  08:48:30  -6.01  -4.12  -230.266481    3      1      
iter:  12  08:53:06  -6.21  -4.28  -230.266237    2      1      
iter:  13  08:57:41  -6.74  -4.35  -230.266162    2      1      
iter:  14  09:02:16  -6.59  -4.40  -230.266267    2      1      
iter:  15  09:06:52  -6.86  -4.51  -230.266336    2      1      
iter:  16  09:11:27  -6.98  -4.60  -230.266333    2      1      
iter:  17  09:16:02  -7.48  -4.65  -230.266306    2      1      

Converged after 17 iterations.

Dipole moment: (-3.468056, -4.780001, -0.557724) |e|*Ang

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

Kinetic:       -356.821512
Potential:     +256.190749
External:        +0.000000
XC:            -111.291058
Entropy (-ST):   -2.033118
Local:          -17.327926
--------------------------
Free energy:   -231.282865
Extrapolated:  -230.266306

Fermi level: -5.99870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36356    0.21658
  0   297     -6.34744    0.21563
  0   298     -6.31474    0.21318
  0   299     -6.29504    0.21131

  1   296     -6.05101    0.27906
  1   297     -6.02438    0.25060
  1   298     -5.99998    0.22364
  1   299     -5.93567    0.15442



Forces in eV/Ang:
  0 Pt    0.02749   -0.01785   -0.07520
  1 Pt    0.02192   -0.00068   -0.17980
  2 Pt   -0.02177   -0.00104   -0.07345
  3 Pt    0.00530   -0.01860   -0.08454
  4 Pt   -0.00169   -0.03474   -0.07234
  5 Pt    0.02674    0.00112   -0.09979
  6 Pt    0.02424    0.00449   -0.07341
  7 Pt    0.00336    0.02071   -0.07297
  8 Pt   -0.00227   -0.00076   -0.08596
  9 Pt   -0.07661   -0.00685    0.02371
 10 Pt   -0.02132    0.03017    0.12603
 11 Pt    0.00519    0.02448    0.16739
 12 Pt    0.00760    0.06852    0.00819
 13 Pt   -0.01772    0.03378    0.15700
 14 Pt   -0.08234   -0.02721    0.09224
 15 Pt   -0.03635    0.00903    0.01120
 16 Pt   -0.07539   -0.00335    0.02157
 17 Pt    0.03777    0.02725    0.00583
 18 Pt    0.02232   -0.01800   -0.03732
 19 Pt   -0.00142   -0.00522    0.00355
 20 Pt   -0.00736    0.00012    0.01319
 21 Pt   -0.00091    0.00361    0.00407
 22 Pt    0.00116   -0.00408    0.00932
 23 Pt   -0.00825   -0.03085    0.04680
 24 Pt   -0.00341   -0.00048   -0.00235
 25 Pt    0.00502    0.00418    0.02991
 26 Pt   -0.00020    0.00804   -0.00510
 27 Pt    0.02066   -0.01627    0.00636
 28 Pt   -0.01917   -0.01788    0.03902
 29 Pt   -0.00199    0.00156    0.03279
 30 Pt    0.01847    0.00390   -0.00792
 31 Pt    0.02448    0.01081    0.04780
 32 Pt   -0.00911   -0.00767   -0.03315
 33 Pt    0.00663   -0.01209    0.02128
 34 Pt    0.00446    0.00096    0.05051
 35 Pt   -0.00428    0.00876    0.01196
 36 N    -0.00529   -0.00294    0.06601
 37 O    -0.03357   -0.00915   -0.00836
 38 C     0.00632   -0.02669   -0.04694
 39 N     0.01359    0.00167   -0.00284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174659    2.536515   19.025737    ( 0.0000,  0.0000,  0.0000)
  37 O      5.713251    2.716238   20.934284    ( 0.0000,  0.0000,  0.0000)
  38 C      6.376378    2.631616   19.950475    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165539    0.831753   17.960526    ( 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  09:53:52  -4.74   +inf  -230.265876    3      1      
iter:   2  09:58:30  -5.69  -3.91  -230.266207    2      1      
iter:   3  10:03:08  -6.27  -4.04  -230.266185    2      1      
iter:   4  10:07:44  -6.18  -4.11  -230.266443    2      1      
iter:   5  10:12:20  -6.23  -4.43  -230.266231    3      1      
iter:   6  10:16:56  -6.79  -4.61  -230.266202    2      1      
iter:   7  10:21:31  -6.99  -4.67  -230.266154    2      1      
iter:   8  10:26:02  -7.65  -5.06  -230.266143    2      1      

Converged after 8 iterations.

Dipole moment: (-3.467410, -4.779978, -0.556973) |e|*Ang

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

Kinetic:       -356.580303
Potential:     +255.967861
External:        +0.000000
XC:            -111.295050
Entropy (-ST):   -2.033275
Local:          -17.342013
--------------------------
Free energy:   -231.282781
Extrapolated:  -230.266143

Fermi level: -5.99837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36311    0.21658
  0   297     -6.34704    0.21562
  0   298     -6.31435    0.21318
  0   299     -6.29470    0.21131

  1   296     -6.05074    0.27912
  1   297     -6.02403    0.25057
  1   298     -5.99965    0.22365
  1   299     -5.93539    0.15447



Forces in eV/Ang:
  0 Pt    0.02779   -0.01754   -0.07741
  1 Pt    0.02186   -0.00080   -0.18201
  2 Pt   -0.02211   -0.00045   -0.07572
  3 Pt    0.00501   -0.01888   -0.08697
  4 Pt   -0.00131   -0.03494   -0.07475
  5 Pt    0.02668    0.00140   -0.10260
  6 Pt    0.02453    0.00430   -0.07553
  7 Pt    0.00382    0.02052   -0.07544
  8 Pt   -0.00299   -0.00091   -0.08841
  9 Pt   -0.07614   -0.00706    0.02311
 10 Pt   -0.02142    0.03016    0.12596
 11 Pt    0.00494    0.02460    0.16695
 12 Pt    0.00782    0.06801    0.00809
 13 Pt   -0.01774    0.03376    0.15618
 14 Pt   -0.08259   -0.02711    0.09152
 15 Pt   -0.03569    0.00907    0.01135
 16 Pt   -0.07542   -0.00312    0.02093
 17 Pt    0.03723    0.02753    0.00598
 18 Pt    0.02121   -0.01750   -0.03410
 19 Pt   -0.00099   -0.00511    0.00544
 20 Pt   -0.00599    0.00099    0.01667
 21 Pt   -0.00118    0.00394    0.00651
 22 Pt    0.00148   -0.00363    0.01147
 23 Pt   -0.00848   -0.03166    0.04980
 24 Pt   -0.00322   -0.00072   -0.00035
 25 Pt    0.00484    0.00339    0.03193
 26 Pt   -0.00001    0.00772   -0.00359
 27 Pt    0.02010   -0.01538   -0.00134
 28 Pt   -0.01587   -0.01400    0.03606
 29 Pt   -0.00074   -0.00003    0.02320
 30 Pt    0.01900    0.00278   -0.01548
 31 Pt    0.02367    0.00714    0.03977
 32 Pt   -0.01275   -0.00843   -0.05544
 33 Pt    0.00526   -0.01090    0.01149
 34 Pt    0.00479    0.00113    0.04296
 35 Pt   -0.00234    0.01006    0.00351
 36 N    -0.04187    0.01216    0.15284
 37 O    -0.01941   -0.01308   -0.01894
 38 C     0.02162   -0.01098   -0.06747
 39 N     0.00426    0.00112    0.00149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174407    2.538879   19.024027    ( 0.0000,  0.0000,  0.0000)
  37 O      5.699514    2.702313   20.929236    ( 0.0000,  0.0000,  0.0000)
  38 C      6.376933    2.624086   19.952324    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166992    0.831620   17.958740    ( 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  10:58:27  -2.91   +inf  -230.269643    3      1      
iter:   2  11:03:02  -3.88  -3.57  -230.268199    3      1      
iter:   3  11:07:38  -4.49  -3.66  -230.267128    3      1      
iter:   4  11:12:13  -4.88  -3.74  -230.265590    3      1      
iter:   5  11:16:48  -4.95  -3.87  -230.264964    3      1      
iter:   6  11:21:24  -5.86  -4.07  -230.265016    2      1      
iter:   7  11:25:59  -5.29  -4.07  -230.264486    3      1      
iter:   8  11:30:34  -5.63  -4.11  -230.264451    3      1      
iter:   9  11:35:10  -5.96  -4.16  -230.264575    3      1      
iter:  10  11:39:44  -6.45  -4.26  -230.264543    2      1      
iter:  11  11:44:19  -6.59  -4.32  -230.264491    2      1      
iter:  12  11:48:55  -6.56  -4.49  -230.264353    2      1      
iter:  13  11:53:30  -6.97  -4.58  -230.264385    2      1      
iter:  14  11:58:06  -7.21  -4.64  -230.264481    2      1      
iter:  15  12:02:43  -7.06  -4.72  -230.264499    2      1      
iter:  16  12:07:18  -7.31  -4.71  -230.264466    2      1      
iter:  17  12:11:49  -7.74  -4.68  -230.264439    2      1      

Converged after 17 iterations.

Dipole moment: (-3.465629, -4.780362, -0.555020) |e|*Ang

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

Kinetic:       -356.617799
Potential:     +255.966194
External:        +0.000000
XC:            -111.255261
Entropy (-ST):   -2.033492
Local:          -17.340826
--------------------------
Free energy:   -231.281185
Extrapolated:  -230.264439

Fermi level: -5.99623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36097    0.21658
  0   297     -6.34479    0.21562
  0   298     -6.31231    0.21318
  0   299     -6.29267    0.21132

  1   296     -6.04860    0.27912
  1   297     -6.02180    0.25048
  1   298     -5.99748    0.22361
  1   299     -5.93330    0.15452



Forces in eV/Ang:
  0 Pt    0.02818   -0.01752   -0.07500
  1 Pt    0.02170   -0.00113   -0.17963
  2 Pt   -0.02234   -0.00038   -0.07365
  3 Pt    0.00481   -0.01894   -0.08475
  4 Pt   -0.00121   -0.03489   -0.07256
  5 Pt    0.02679    0.00185   -0.09989
  6 Pt    0.02472    0.00422   -0.07347
  7 Pt    0.00424    0.02052   -0.07317
  8 Pt   -0.00347   -0.00109   -0.08612
  9 Pt   -0.07641   -0.00709    0.02314
 10 Pt   -0.02185    0.03013    0.12537
 11 Pt    0.00558    0.02552    0.16600
 12 Pt    0.00761    0.06787    0.00766
 13 Pt   -0.01679    0.03461    0.15526
 14 Pt   -0.08347   -0.02704    0.09091
 15 Pt   -0.03432    0.00894    0.01168
 16 Pt   -0.07595   -0.00396    0.02068
 17 Pt    0.03665    0.02695    0.00558
 18 Pt    0.02070   -0.01638   -0.03305
 19 Pt   -0.00174   -0.00554    0.00452
 20 Pt   -0.00492    0.00250    0.01580
 21 Pt   -0.00229    0.00340    0.00665
 22 Pt    0.00221   -0.00264    0.01140
 23 Pt   -0.00844   -0.03144    0.04961
 24 Pt   -0.00211   -0.00116   -0.00018
 25 Pt    0.00494    0.00271    0.03171
 26 Pt   -0.00142    0.00670   -0.00481
 27 Pt    0.01970   -0.01353   -0.00490
 28 Pt   -0.01670   -0.01384    0.03335
 29 Pt    0.01951   -0.01063    0.00814
 30 Pt    0.01810    0.00169   -0.01988
 31 Pt    0.02191    0.01687    0.02835
 32 Pt   -0.01323   -0.01278   -0.08607
 33 Pt    0.00572   -0.01108    0.00574
 34 Pt    0.00424    0.00207    0.03571
 35 Pt   -0.00244    0.01047   -0.00384
 36 N    -0.07598    0.01914    0.33791
 37 O     0.20092    0.03404   -0.12083
 38 C    -0.04131    0.05948   -0.09490
 39 N    -0.01877    0.00440    0.03222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.174654    2.538131   19.024568    ( 0.0000,  0.0000,  0.0000)
  37 O      5.703575    2.704751   20.929284    ( 0.0000,  0.0000,  0.0000)
  38 C      6.375712    2.625202   19.950563    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166753    0.831677   17.959254    ( 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  12:45:12  -3.99   +inf  -230.272606    3      1      
iter:   2  12:49:48  -4.54  -3.19  -230.271292    3      1      
iter:   3  12:54:25  -5.26  -3.21  -230.265342    2      1      
iter:   4  12:59:01  -5.50  -3.92  -230.265660    3      1      
iter:   5  13:03:37  -5.51  -4.10  -230.265314    3      1      
iter:   6  13:08:15  -6.04  -4.23  -230.265209    2      1      
iter:   7  13:12:52  -6.51  -4.37  -230.265370    2      1      
iter:   8  13:17:30  -7.02  -4.52  -230.265406    2      1      
iter:   9  13:22:07  -7.08  -4.53  -230.265470    2      1      
iter:  10  13:26:43  -7.09  -4.58  -230.265448    2      1      
iter:  11  13:31:19  -7.10  -4.73  -230.265362    2      1      
iter:  12  13:35:55  -7.37  -4.88  -230.265359    2      1      
iter:  13  13:40:24  -7.56  -4.87  -230.265392    2      1      

Converged after 13 iterations.

Dipole moment: (-3.467006, -4.780328, -0.555334) |e|*Ang

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

Kinetic:       -356.611964
Potential:     +255.976161
External:        +0.000000
XC:            -111.287935
Entropy (-ST):   -2.033375
Local:          -17.324967
--------------------------
Free energy:   -231.282080
Extrapolated:  -230.265392

Fermi level: -5.99684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36161    0.21658
  0   297     -6.34542    0.21562
  0   298     -6.31293    0.21319
  0   299     -6.29317    0.21131

  1   296     -6.04913    0.27904
  1   297     -6.02244    0.25051
  1   298     -5.99808    0.22361
  1   299     -5.93395    0.15456



Forces in eV/Ang:
  0 Pt    0.02755   -0.01772   -0.07780
  1 Pt    0.02206   -0.00069   -0.18225
  2 Pt   -0.02203   -0.00051   -0.07638
  3 Pt    0.00524   -0.01883   -0.08733
  4 Pt   -0.00128   -0.03501   -0.07516
  5 Pt    0.02642    0.00114   -0.10232
  6 Pt    0.02459    0.00452   -0.07625
  7 Pt    0.00358    0.02046   -0.07590
  8 Pt   -0.00268   -0.00071   -0.08885
  9 Pt   -0.07648   -0.00679    0.02468
 10 Pt   -0.02124    0.03035    0.12672
 11 Pt    0.00500    0.02503    0.16755
 12 Pt    0.00781    0.06795    0.00916
 13 Pt   -0.01743    0.03368    0.15677
 14 Pt   -0.08301   -0.02737    0.09260
 15 Pt   -0.03550    0.00906    0.01279
 16 Pt   -0.07551   -0.00349    0.02225
 17 Pt    0.03728    0.02750    0.00701
 18 Pt    0.02175   -0.01743   -0.03493
 19 Pt   -0.00185   -0.00544    0.00406
 20 Pt   -0.00625    0.00068    0.01348
 21 Pt   -0.00107    0.00375    0.00580
 22 Pt    0.00058   -0.00290    0.01014
 23 Pt   -0.00794   -0.03106    0.04800
 24 Pt   -0.00289   -0.00128   -0.00091
 25 Pt    0.00462    0.00399    0.03050
 26 Pt   -0.00053    0.00755   -0.00491
 27 Pt    0.02121   -0.01696    0.00066
 28 Pt   -0.01718   -0.01550    0.03707
 29 Pt    0.01307   -0.00879    0.01810
 30 Pt    0.01996    0.00334   -0.01404
 31 Pt    0.02185    0.01590    0.03621
 32 Pt   -0.01332   -0.01006   -0.07170
 33 Pt    0.00597   -0.01154    0.01477
 34 Pt    0.00360    0.00307    0.04305
 35 Pt   -0.00239    0.01034    0.00485
 36 N    -0.06050    0.01376    0.23309
 37 O     0.09025    0.02445   -0.04635
 38 C    -0.02432    0.01483   -0.11317
 39 N    -0.00897    0.00343    0.01873

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.175025    2.537756   19.024682    ( 0.0000,  0.0000,  0.0000)
  37 O      5.705230    2.701826   20.926639    ( 0.0000,  0.0000,  0.0000)
  38 C      6.372314    2.622907   19.946177    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166990    0.831756   17.959490    ( 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  13:59:35  -3.81   +inf  -230.269246    3      1      
iter:   2  14:04:13  -4.56  -3.30  -230.268374    3      1      
iter:   3  14:08:49  -5.13  -3.35  -230.266113    3      1      
iter:   4  14:13:26  -5.36  -3.79  -230.266401    3      1      
iter:   5  14:18:04  -5.42  -4.03  -230.265705    3      1      
iter:   6  14:22:41  -6.15  -4.15  -230.265697    2      1      
iter:   7  14:27:17  -5.99  -4.19  -230.265985    3      1      
iter:   8  14:31:54  -6.50  -4.37  -230.265998    2      1      
iter:   9  14:36:29  -6.38  -4.39  -230.265930    2      1      
iter:  10  14:41:05  -6.75  -4.57  -230.265938    2      1      
iter:  11  14:45:41  -7.10  -4.59  -230.265903    2      1      
iter:  12  14:50:16  -7.21  -4.67  -230.265846    2      1      
iter:  13  14:54:45  -7.30  -4.74  -230.265840    2      1      
iter:  14  14:59:13  -7.67  -4.78  -230.265889    2      1      

Converged after 14 iterations.

Dipole moment: (-3.467899, -4.780505, -0.553761) |e|*Ang

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

Kinetic:       -356.344581
Potential:     +255.768110
External:        +0.000000
XC:            -111.347122
Entropy (-ST):   -2.033124
Local:          -17.325735
--------------------------
Free energy:   -231.282451
Extrapolated:  -230.265889

Fermi level: -5.99553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36026    0.21658
  0   297     -6.34405    0.21561
  0   298     -6.31157    0.21318
  0   299     -6.29195    0.21132

  1   296     -6.04792    0.27914
  1   297     -6.02109    0.25047
  1   298     -5.99677    0.22360
  1   299     -5.93256    0.15448



Forces in eV/Ang:
  0 Pt    0.02747   -0.01792   -0.07813
  1 Pt    0.02204   -0.00068   -0.18247
  2 Pt   -0.02197   -0.00069   -0.07656
  3 Pt    0.00541   -0.01883   -0.08782
  4 Pt   -0.00141   -0.03497   -0.07538
  5 Pt    0.02638    0.00105   -0.10212
  6 Pt    0.02461    0.00465   -0.07691
  7 Pt    0.00340    0.02057   -0.07614
  8 Pt   -0.00252   -0.00055   -0.08929
  9 Pt   -0.07644   -0.00689    0.02381
 10 Pt   -0.02082    0.03050    0.12605
 11 Pt    0.00446    0.02516    0.16737
 12 Pt    0.00832    0.06771    0.00845
 13 Pt   -0.01747    0.03314    0.15669
 14 Pt   -0.08347   -0.02758    0.09219
 15 Pt   -0.03548    0.00906    0.01210
 16 Pt   -0.07545   -0.00338    0.02152
 17 Pt    0.03730    0.02810    0.00634
 18 Pt    0.02173   -0.01808   -0.03492
 19 Pt   -0.00144   -0.00584    0.00500
 20 Pt   -0.00661    0.00035    0.01279
 21 Pt   -0.00114    0.00396    0.00705
 22 Pt    0.00113   -0.00317    0.01106
 23 Pt   -0.00847   -0.03093    0.04852
 24 Pt   -0.00304   -0.00073   -0.00001
 25 Pt    0.00482    0.00407    0.03183
 26 Pt   -0.00055    0.00798   -0.00397
 27 Pt    0.02160   -0.01763    0.00271
 28 Pt   -0.01495   -0.01417    0.04089
 29 Pt    0.01358   -0.01109    0.01579
 30 Pt    0.02090    0.00311   -0.01233
 31 Pt    0.01978    0.01649    0.03459
 32 Pt   -0.00864   -0.00950   -0.07740
 33 Pt    0.00606   -0.01138    0.01804
 34 Pt    0.00343    0.00396    0.04619
 35 Pt   -0.00239    0.01114    0.00724
 36 N    -0.00563    0.00758    0.12457
 37 O    -0.01539    0.01382    0.04444
 38 C     0.03186    0.02524   -0.08301
 39 N    -0.01474    0.00038    0.01328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.176145    2.537145   19.024821    ( 0.0000,  0.0000,  0.0000)
  37 O      5.706132    2.696981   20.923945    ( 0.0000,  0.0000,  0.0000)
  38 C      6.368429    2.619797   19.939967    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167103    0.831836   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  15:27:28  -3.61   +inf  -230.265899    3      1      
iter:   2  15:32:06  -4.49  -3.71  -230.266034    3      1      
iter:   3  15:36:42  -4.92  -3.86  -230.266249    3      1      
iter:   4  15:41:20  -5.39  -3.89  -230.266161    2      1      
iter:   5  15:45:56  -5.65  -4.08  -230.265584    2      1      
iter:   6  15:50:32  -6.18  -4.21  -230.265625    2      1      
iter:   7  15:55:08  -5.95  -4.23  -230.266027    3      1      
iter:   8  15:59:43  -6.44  -4.30  -230.265927    2      1      
iter:   9  16:04:19  -6.49  -4.35  -230.265776    2      1      
iter:  10  16:08:55  -6.54  -4.47  -230.265870    2      1      
iter:  11  16:13:31  -7.26  -4.52  -230.265850    2      1      
iter:  12  16:17:58  -7.30  -4.61  -230.265901    2      1      
iter:  13  16:22:26  -7.20  -4.76  -230.265860    2      1      
iter:  14  16:26:53  -7.65  -4.81  -230.265816    2      1      

Converged after 14 iterations.

Dipole moment: (-3.468154, -4.779522, -0.556752) |e|*Ang

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

Kinetic:       -356.166176
Potential:     +255.631068
External:        +0.000000
XC:            -111.382347
Entropy (-ST):   -2.032700
Local:          -17.332011
--------------------------
Free energy:   -231.282166
Extrapolated:  -230.265816

Fermi level: -5.99806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36293    0.21659
  0   297     -6.34669    0.21562
  0   298     -6.31420    0.21319
  0   299     -6.29468    0.21134

  1   296     -6.05046    0.27915
  1   297     -6.02358    0.25042
  1   298     -5.99926    0.22355
  1   299     -5.93502    0.15441



Forces in eV/Ang:
  0 Pt    0.02788   -0.01782   -0.07668
  1 Pt    0.02135   -0.00073   -0.18099
  2 Pt   -0.02185   -0.00144   -0.07471
  3 Pt    0.00528   -0.01847   -0.08650
  4 Pt   -0.00219   -0.03446   -0.07370
  5 Pt    0.02733    0.00155   -0.10065
  6 Pt    0.02417    0.00431   -0.07529
  7 Pt    0.00353    0.02087   -0.07463
  8 Pt   -0.00224   -0.00103   -0.08784
  9 Pt   -0.07650   -0.00660    0.02260
 10 Pt   -0.02173    0.03003    0.12512
 11 Pt    0.00528    0.02476    0.16722
 12 Pt    0.00734    0.06803    0.00776
 13 Pt   -0.01737    0.03380    0.15670
 14 Pt   -0.08253   -0.02727    0.09162
 15 Pt   -0.03569    0.00910    0.01129
 16 Pt   -0.07530   -0.00320    0.02040
 17 Pt    0.03734    0.02712    0.00571
 18 Pt    0.02232   -0.01816   -0.03650
 19 Pt   -0.00165   -0.00537    0.00441
 20 Pt   -0.00650    0.00063    0.01353
 21 Pt   -0.00131    0.00366    0.00542
 22 Pt    0.00104   -0.00350    0.01051
 23 Pt   -0.00843   -0.03126    0.04840
 24 Pt   -0.00317   -0.00067   -0.00081
 25 Pt    0.00471    0.00421    0.03052
 26 Pt   -0.00036    0.00780   -0.00484
 27 Pt    0.02053   -0.01590    0.00400
 28 Pt   -0.00930   -0.01101    0.04564
 29 Pt    0.01037   -0.00781    0.01796
 30 Pt    0.01940    0.00297   -0.01092
 31 Pt    0.02112    0.01310    0.03754
 32 Pt   -0.00052   -0.00945   -0.08092
 33 Pt    0.00630   -0.01165    0.01954
 34 Pt    0.00466    0.00166    0.04953
 35 Pt   -0.00400    0.00946    0.00972
 36 N     0.06633    0.00770   -0.03161
 37 O    -0.03294    0.01899    0.02986
 38 C     0.01060    0.05255    0.10693
 39 N    -0.01737   -0.00106    0.00916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.176774    2.537160   19.024320    ( 0.0000,  0.0000,  0.0000)
  37 O      5.703575    2.690131   20.921203    ( 0.0000,  0.0000,  0.0000)
  38 C      6.366548    2.616354   19.938565    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167179    0.831823   17.960048    ( 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  16:50:37  -3.76   +inf  -230.266053    2      1      
iter:   2  16:55:15  -4.80  -3.80  -230.266095    2      1      
iter:   3  16:59:52  -5.49  -3.82  -230.265717    2      1      
iter:   4  17:04:29  -5.57  -4.09  -230.265565    2      1      
iter:   5  17:09:05  -5.87  -4.29  -230.265760    3      1      
iter:   6  17:13:41  -6.30  -4.35  -230.265793    2      1      
iter:   7  17:18:17  -6.40  -4.40  -230.265510    2      1      
iter:   8  17:22:52  -6.73  -4.56  -230.265497    2      1      
iter:   9  17:27:27  -6.64  -4.51  -230.265575    2      1      
iter:  10  17:32:02  -6.95  -4.56  -230.265590    2      1      
iter:  11  17:36:38  -7.11  -4.69  -230.265549    2      1      
iter:  12  17:41:13  -7.65  -4.91  -230.265545    2      1      

Converged after 12 iterations.

Dipole moment: (-3.468364, -4.779332, -0.552986) |e|*Ang

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

Kinetic:       -356.072166
Potential:     +255.547275
External:        +0.000000
XC:            -111.392575
Entropy (-ST):   -2.032676
Local:          -17.331742
--------------------------
Free energy:   -231.281883
Extrapolated:  -230.265545

Fermi level: -5.99484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35965    0.21658
  0   297     -6.34349    0.21562
  0   298     -6.31102    0.21319
  0   299     -6.29142    0.21133

  1   296     -6.04718    0.27908
  1   297     -6.02034    0.25040
  1   298     -5.99603    0.22354
  1   299     -5.93188    0.15448



Forces in eV/Ang:
  0 Pt    0.02724   -0.01718   -0.07838
  1 Pt    0.02191   -0.00051   -0.18227
  2 Pt   -0.02184    0.00043   -0.07677
  3 Pt    0.00497   -0.01925   -0.08818
  4 Pt   -0.00052   -0.03522   -0.07605
  5 Pt    0.02596    0.00095   -0.10419
  6 Pt    0.02494    0.00463   -0.07623
  7 Pt    0.00384    0.01987   -0.07651
  8 Pt   -0.00329   -0.00096   -0.08932
  9 Pt   -0.07579   -0.00753    0.02298
 10 Pt   -0.02171    0.02977    0.12479
 11 Pt    0.00459    0.02401    0.16671
 12 Pt    0.00814    0.06781    0.00894
 13 Pt   -0.01809    0.03371    0.15606
 14 Pt   -0.08271   -0.02708    0.09205
 15 Pt   -0.03542    0.00926    0.01244
 16 Pt   -0.07551   -0.00234    0.02091
 17 Pt    0.03732    0.02801    0.00706
 18 Pt    0.02255   -0.01863   -0.03552
 19 Pt   -0.00144   -0.00502    0.00481
 20 Pt   -0.00671    0.00041    0.01509
 21 Pt   -0.00040    0.00441    0.00585
 22 Pt    0.00024   -0.00283    0.01075
 23 Pt   -0.00864   -0.03092    0.04960
 24 Pt   -0.00317   -0.00168   -0.00063
 25 Pt    0.00426    0.00380    0.03010
 26 Pt    0.00010    0.00766   -0.00485
 27 Pt    0.01969   -0.01534    0.00073
 28 Pt   -0.00792   -0.01012    0.04332
 29 Pt    0.01091   -0.00652    0.01610
 30 Pt    0.01928    0.00281   -0.01416
 31 Pt    0.02337    0.01228    0.03669
 32 Pt   -0.00367   -0.00941   -0.08642
 33 Pt    0.00637   -0.01144    0.01478
 34 Pt    0.00495    0.00003    0.04753
 35 Pt   -0.00406    0.00947    0.00664
 36 N     0.02036    0.00619    0.00825
 37 O    -0.07975   -0.01571    0.10024
 38 C     0.06698    0.03149    0.01810
 39 N    -0.01712   -0.00050    0.00917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.178075    2.537206   19.023410    ( 0.0000,  0.0000,  0.0000)
  37 O      5.698381    2.676511   20.915788    ( 0.0000,  0.0000,  0.0000)
  38 C      6.362858    2.609533   19.935609    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167325    0.831801   17.960257    ( 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  18:27:24  -3.17   +inf  -230.265577    3      1      
iter:   2  18:32:00  -4.23  -3.79  -230.265722    3      1      
iter:   3  18:36:35  -4.92  -3.81  -230.265700    2      1      
iter:   4  18:41:11  -5.12  -3.98  -230.265596    3      1      
iter:   5  18:45:47  -5.28  -4.03  -230.265054    2      1      
iter:   6  18:50:23  -5.80  -4.14  -230.264935    2      1      
iter:   7  18:54:59  -5.84  -4.19  -230.265290    2      1      
iter:   8  18:59:35  -6.11  -4.26  -230.265336    2      1      
iter:   9  19:04:11  -6.32  -4.25  -230.265297    2      1      
iter:  10  19:08:46  -6.26  -4.23  -230.265118    2      1      
iter:  11  19:13:22  -6.56  -4.52  -230.265054    2      1      
iter:  12  19:17:58  -7.29  -4.65  -230.265021    2      1      
iter:  13  19:22:34  -7.23  -4.71  -230.264965    2      1      
iter:  14  19:27:10  -7.27  -4.85  -230.264993    2      1      
iter:  15  19:31:46  -7.98  -4.84  -230.265008    2      1      

Converged after 15 iterations.

Dipole moment: (-3.469657, -4.779816, -0.546031) |e|*Ang

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

Kinetic:       -355.916703
Potential:     +255.409430
External:        +0.000000
XC:            -111.409381
Entropy (-ST):   -2.032505
Local:          -17.332102
--------------------------
Free energy:   -231.281260
Extrapolated:  -230.265008

Fermi level: -5.98798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35285    0.21659
  0   297     -6.33649    0.21561
  0   298     -6.30420    0.21320
  0   299     -6.28460    0.21134

  1   296     -6.04034    0.27910
  1   297     -6.01344    0.25036
  1   298     -5.98915    0.22352
  1   299     -5.92493    0.15439



Forces in eV/Ang:
  0 Pt    0.02734   -0.01653   -0.07591
  1 Pt    0.02157   -0.00042   -0.17946
  2 Pt   -0.02168    0.00052   -0.07449
  3 Pt    0.00440   -0.01910   -0.08555
  4 Pt   -0.00061   -0.03511   -0.07390
  5 Pt    0.02665    0.00120   -0.10234
  6 Pt    0.02457    0.00430   -0.07335
  7 Pt    0.00424    0.01961   -0.07416
  8 Pt   -0.00334   -0.00166   -0.08673
  9 Pt   -0.07613   -0.00689    0.02274
 10 Pt   -0.02239    0.02960    0.12433
 11 Pt    0.00544    0.02420    0.16673
 12 Pt    0.00701    0.06770    0.00899
 13 Pt   -0.01760    0.03408    0.15604
 14 Pt   -0.08207   -0.02709    0.09198
 15 Pt   -0.03537    0.00944    0.01247
 16 Pt   -0.07535   -0.00256    0.02069
 17 Pt    0.03709    0.02713    0.00713
 18 Pt    0.02308   -0.01830   -0.03406
 19 Pt   -0.00231   -0.00476    0.00602
 20 Pt   -0.00633    0.00066    0.01695
 21 Pt   -0.00108    0.00392    0.00707
 22 Pt    0.00032   -0.00260    0.01226
 23 Pt   -0.00821   -0.03097    0.05168
 24 Pt   -0.00288   -0.00168    0.00060
 25 Pt    0.00415    0.00387    0.03153
 26 Pt   -0.00014    0.00689   -0.00354
 27 Pt    0.01895   -0.01401   -0.00061
 28 Pt   -0.00670   -0.00882    0.04141
 29 Pt    0.01259   -0.00499    0.01400
 30 Pt    0.01922    0.00217   -0.01736
 31 Pt    0.02513    0.01160    0.03495
 32 Pt   -0.00572   -0.01130   -0.10239
 33 Pt    0.00638   -0.01151    0.01281
 34 Pt    0.00520   -0.00124    0.04669
 35 Pt   -0.00415    0.00938    0.00351
 36 N    -0.04219    0.02091    0.08996
 37 O    -0.15230    0.00674    0.17321
 38 C     0.20815    0.03936   -0.12406
 39 N    -0.01887    0.00062    0.00248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                            
                                            
                                            
                                            
                                            
                                            
                       O                    
                        C                   
                          N                 
                 Pt     Pt     Pt           
                  N                         
            Pt    PPt    PPt   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      7.178682    2.537112   19.023425    ( 0.0000,  0.0000,  0.0000)
  37 O      5.695959    2.673897   20.914438    ( 0.0000,  0.0000,  0.0000)
  38 C      6.363818    2.608559   19.936562    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167042    0.831770   17.960346    ( 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  20:04:57  -4.24   +inf  -230.274378    3      1      
iter:   2  20:09:32  -4.59  -3.17  -230.273922    3      1      
iter:   3  20:14:09  -5.44  -3.20  -230.265600    2      1      
iter:   4  20:18:44  -5.88  -4.21  -230.265037    3      1      
iter:   5  20:23:19  -6.41  -4.42  -230.265244    2      1      
iter:   6  20:27:55  -6.67  -4.60  -230.265284    2      1      
iter:   7  20:32:30  -6.79  -4.60  -230.265111    2      1      
iter:   8  20:37:06  -7.15  -4.76  -230.265121    2      1      
iter:   9  20:41:42  -7.24  -4.78  -230.265152    2      1      
iter:  10  20:46:18  -7.54  -4.90  -230.265117    2      1      

Converged after 10 iterations.

Dipole moment: (-3.469212, -4.779302, -0.544256) |e|*Ang

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

Kinetic:       -355.965983
Potential:     +255.451461
External:        +0.000000
XC:            -111.398142
Entropy (-ST):   -2.032638
Local:          -17.336134
--------------------------
Free energy:   -231.281436
Extrapolated:  -230.265117

Fermi level: -5.98657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35137    0.21658
  0   297     -6.33511    0.21562
  0   298     -6.30273    0.21319
  0   299     -6.28325    0.21134

  1   296     -6.03896    0.27914
  1   297     -6.01202    0.25035
  1   298     -5.98777    0.22356
  1   299     -5.92360    0.15448


