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

User:   hao@node039.cluster
Date:   Fri May 21 19:15:38 2021
Arch:   x86_64
Pid:    64946
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: 107.30 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      7.142583    2.536389   19.037492    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889535    3.452298   20.879225    ( 0.0000,  0.0000,  0.0000)
  38 C      6.456690    3.033663   19.920942    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165947    0.832642   17.960293    ( 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  19:22:36  +0.96   +inf  -246.391713    3      1      
iter:   2  19:27:57  -0.36  -1.42  -246.597946    34     1      
iter:   3  19:33:21  -1.10  -1.41  -244.203140    37     1      
iter:   4  19:38:34  -1.30  -1.43  -239.804553    36     1      
iter:   5  19:43:58  -1.30  -1.48  -233.536475    35     1      
iter:   6  19:49:22  -2.20  -1.64  -233.518544    3      1      
iter:   7  19:54:45  -2.60  -1.65  -232.741898    3      1      
iter:   8  20:00:09  -1.61  -1.68  -230.928412    34     1      
iter:   9  20:05:32  -2.32  -1.89  -230.496020    4      1      
iter:  10  20:10:45  -2.54  -1.97  -230.333337    4      1      
iter:  11  20:16:07  -2.08  -2.04  -230.908634    3      1      
iter:  12  20:21:31  -2.20  -2.11  -230.628369    36     1      
iter:  13  20:26:54  -2.87  -2.25  -230.494187    4      1      
iter:  14  20:32:16  -3.31  -2.31  -230.445246    3      1      
iter:  15  20:37:40  -3.23  -2.35  -230.356241    4      1      
iter:  16  20:42:58  -3.32  -2.42  -230.321582    3      1      
iter:  17  20:48:16  -3.46  -2.46  -230.306201    3      1      
iter:  18  20:53:39  -3.28  -2.55  -230.301021    3      1      
iter:  19  20:59:01  -3.41  -2.64  -230.294812    3      1      
iter:  20  21:04:24  -3.52  -2.69  -230.290080    3      1      
iter:  21  21:09:47  -3.71  -2.75  -230.279585    3      1      
iter:  22  21:15:10  -3.80  -2.86  -230.272142    3      1      
iter:  23  21:20:33  -3.76  -3.02  -230.266556    3      1      
iter:  24  21:25:46  -4.32  -3.32  -230.266409    3      1      
iter:  25  21:31:08  -4.56  -3.37  -230.265665    3      1      
iter:  26  21:36:30  -4.92  -3.45  -230.266383    3      1      
iter:  27  21:41:55  -4.76  -3.41  -230.266798    3      1      
iter:  28  21:47:18  -5.32  -3.40  -230.265910    2      1      
iter:  29  21:52:41  -5.28  -3.49  -230.265385    2      1      
iter:  30  21:57:54  -5.44  -3.60  -230.265355    3      1      
iter:  31  22:03:16  -5.44  -3.68  -230.265354    2      1      
iter:  32  22:08:40  -5.33  -3.87  -230.265805    3      1      
iter:  33  22:14:03  -5.30  -3.66  -230.265458    2      1      
iter:  34  22:19:26  -5.66  -4.02  -230.265207    3      1      
iter:  35  22:24:49  -6.07  -4.09  -230.265082    2      1      
iter:  36  22:30:09  -6.85  -4.14  -230.265060    2      1      
iter:  37  22:35:25  -6.44  -4.22  -230.265193    3      1      
iter:  38  22:40:50  -7.04  -4.33  -230.265181    2      1      
iter:  39  22:46:15  -7.13  -4.37  -230.265124    2      1      
iter:  40  22:51:40  -7.06  -4.40  -230.265083    2      1      
iter:  41  22:57:02  -7.03  -4.47  -230.265055    2      1      
iter:  42  23:02:25  -6.99  -4.58  -230.265111    2      1      
iter:  43  23:07:42  -7.24  -4.63  -230.265132    2      1      
iter:  44  23:13:07  -7.55  -4.64  -230.265126    2      1      

Converged after 44 iterations.

Dipole moment: (-3.477191, -4.825295, -0.564629) |e|*Ang

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

Kinetic:       -358.679741
Potential:     +257.894330
External:        +0.000000
XC:            -111.158909
Entropy (-ST):   -2.033548
Local:          -17.304032
--------------------------
Free energy:   -231.281899
Extrapolated:  -230.265126

Fermi level: -6.00585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37086    0.21659
  0   297     -6.35754    0.21581
  0   298     -6.32174    0.21317
  0   299     -6.29912    0.21099

  1   296     -6.05827    0.27917
  1   297     -6.03187    0.25097
  1   298     -6.00627    0.22268
  1   299     -5.94269    0.15428



Forces in eV/Ang:
  0 Pt    0.02740   -0.01750   -0.07246
  1 Pt    0.02306   -0.00319   -0.17621
  2 Pt   -0.02147   -0.00033   -0.06984
  3 Pt    0.00415   -0.01948   -0.08023
  4 Pt   -0.00079   -0.03441   -0.06829
  5 Pt    0.02680    0.00071   -0.09641
  6 Pt    0.02465    0.00368   -0.07015
  7 Pt    0.00357    0.02120   -0.07053
  8 Pt   -0.00309   -0.00061   -0.08305
  9 Pt   -0.07425   -0.00781    0.02486
 10 Pt   -0.02204    0.03127    0.13074
 11 Pt    0.00583    0.02629    0.16944
 12 Pt    0.00765    0.06882    0.01023
 13 Pt   -0.01855    0.03317    0.15752
 14 Pt   -0.08061   -0.02690    0.09386
 15 Pt   -0.03527    0.01050    0.01447
 16 Pt   -0.07569   -0.00495    0.02295
 17 Pt    0.03796    0.02727    0.00850
 18 Pt    0.01654   -0.01563   -0.02577
 19 Pt   -0.00227   -0.00597    0.00454
 20 Pt    0.00240    0.00160    0.02840
 21 Pt    0.00081    0.00432    0.00438
 22 Pt    0.00027   -0.00405    0.00939
 23 Pt   -0.00464   -0.01614    0.02940
 24 Pt   -0.00238   -0.00199   -0.00025
 25 Pt    0.00379    0.00227    0.02786
 26 Pt   -0.00236    0.00557   -0.00287
 27 Pt    0.01848   -0.01349   -0.00164
 28 Pt   -0.01399   -0.01282    0.03688
 29 Pt    0.00097    0.00004    0.02867
 30 Pt    0.00809    0.00116   -0.00785
 31 Pt    0.01928    0.01039    0.03695
 32 Pt   -0.01593    0.01274    0.04654
 33 Pt    0.00550   -0.00893    0.01392
 34 Pt    0.00772    0.00166    0.03182
 35 Pt   -0.00574   -0.00014    0.00383
 36 N     0.03961   -0.04194   -0.15537
 37 O     0.00260    0.01045   -0.05591
 38 C    -0.02592    0.00250    0.09354
 39 N    -0.00074   -0.00467   -0.00043

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      7.143163    2.535788   19.035270    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889528    3.452270   20.878435    ( 0.0000,  0.0000,  0.0000)
  38 C      6.456304    3.033601   19.922284    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165936    0.832575   17.960287    ( 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  23:51:36  -4.44   +inf  -230.269461    3      1      
iter:   2  23:57:05  -4.98  -3.39  -230.268878    3      1      
iter:   3  00:02:31  -5.73  -3.41  -230.265934    2      1      
iter:   4  00:07:58  -5.59  -4.02  -230.264854    3      1      
iter:   5  00:13:17  -5.58  -4.06  -230.265309    3      1      
iter:   6  00:18:46  -6.36  -4.35  -230.265290    2      1      
iter:   7  00:24:15  -6.51  -4.36  -230.265141    2      1      
iter:   8  00:29:43  -6.34  -4.47  -230.265058    2      1      
iter:   9  00:35:04  -6.89  -4.54  -230.264979    2      1      
iter:  10  00:40:24  -7.06  -4.53  -230.265019    2      1      
iter:  11  00:45:37  -6.91  -4.57  -230.264954    2      1      
iter:  12  00:50:53  -6.87  -4.62  -230.265000    2      1      
iter:  13  00:56:11  -7.28  -4.87  -230.265035    2      1      
iter:  14  01:01:28  -7.72  -4.92  -230.265059    2      1      

Converged after 14 iterations.

Dipole moment: (-3.477640, -4.825535, -0.554699) |e|*Ang

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

Kinetic:       -357.034363
Potential:     +256.344728
External:        +0.000000
XC:            -111.228747
Entropy (-ST):   -2.033533
Local:          -17.329910
--------------------------
Free energy:   -231.281826
Extrapolated:  -230.265059

Fermi level: -5.99555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36063    0.21660
  0   297     -6.34732    0.21582
  0   298     -6.31147    0.21317
  0   299     -6.28875    0.21098

  1   296     -6.04788    0.27908
  1   297     -6.02157    0.25097
  1   298     -5.99594    0.22266
  1   299     -5.93243    0.15433



Forces in eV/Ang:
  0 Pt    0.02750   -0.01752   -0.07565
  1 Pt    0.02296   -0.00328   -0.17910
  2 Pt   -0.02155   -0.00049   -0.07288
  3 Pt    0.00426   -0.01946   -0.08330
  4 Pt   -0.00099   -0.03446   -0.07137
  5 Pt    0.02687    0.00065   -0.09995
  6 Pt    0.02448    0.00357   -0.07307
  7 Pt    0.00360    0.02135   -0.07368
  8 Pt   -0.00297   -0.00054   -0.08614
  9 Pt   -0.07420   -0.00789    0.02274
 10 Pt   -0.02190    0.03131    0.12861
 11 Pt    0.00597    0.02577    0.16758
 12 Pt    0.00788    0.06867    0.00812
 13 Pt   -0.01895    0.03327    0.15578
 14 Pt   -0.08016   -0.02692    0.09209
 15 Pt   -0.03524    0.01060    0.01266
 16 Pt   -0.07571   -0.00498    0.02109
 17 Pt    0.03813    0.02744    0.00647
 18 Pt    0.01496   -0.01428   -0.02426
 19 Pt   -0.00231   -0.00574    0.00466
 20 Pt    0.00394    0.00233    0.03032
 21 Pt    0.00032    0.00407    0.00379
 22 Pt    0.00033   -0.00531    0.01049
 23 Pt   -0.00418   -0.01798    0.03064
 24 Pt   -0.00349   -0.00132    0.00094
 25 Pt    0.00467    0.00271    0.02849
 26 Pt   -0.00216    0.00535   -0.00282
 27 Pt    0.01924   -0.01662   -0.00617
 28 Pt   -0.01314   -0.01242    0.03742
 29 Pt   -0.00027    0.00070    0.03063
 30 Pt    0.01112    0.00156   -0.01029
 31 Pt    0.02105    0.00919    0.04112
 32 Pt   -0.02727    0.01852    0.02549
 33 Pt    0.00613   -0.00871    0.01050
 34 Pt    0.00801    0.00034    0.03297
 35 Pt   -0.00661    0.00033    0.00588
 36 N    -0.08885    0.07125    0.10132
 37 O    -0.05082    0.04954    0.06266
 38 C     0.16115   -0.13178   -0.21321
 39 N     0.00270   -0.00101    0.00714

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      7.142899    2.535840   19.033725    ( 0.0000,  0.0000,  0.0000)
  37 O      5.888971    3.452744   20.878173    ( 0.0000,  0.0000,  0.0000)
  38 C      6.457569    3.032105   19.921590    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165953    0.832485   17.960356    ( 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  01:13:01  -4.64   +inf  -230.265846    3      1      
iter:   2  01:18:26  -5.42  -3.78  -230.266097    2      1      
iter:   3  01:23:44  -6.05  -3.77  -230.265610    2      1      
iter:   4  01:29:11  -5.59  -4.18  -230.265706    3      1      
iter:   5  01:34:40  -6.38  -4.24  -230.265405    2      1      
iter:   6  01:40:08  -6.50  -4.47  -230.265257    2      1      
iter:   7  01:45:35  -6.71  -4.55  -230.265365    2      1      
iter:   8  01:51:02  -7.14  -4.71  -230.265352    2      1      
iter:   9  01:56:21  -7.14  -4.77  -230.265333    2      1      
iter:  10  02:01:39  -7.25  -4.75  -230.265323    2      1      
iter:  11  02:06:59  -7.32  -4.77  -230.265329    2      1      
iter:  12  02:12:20  -7.83  -4.92  -230.265322    2      1      

Converged after 12 iterations.

Dipole moment: (-3.476614, -4.826437, -0.557691) |e|*Ang

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

Kinetic:       -356.852934
Potential:     +256.173156
External:        +0.000000
XC:            -111.229786
Entropy (-ST):   -2.033555
Local:          -17.338981
--------------------------
Free energy:   -231.282100
Extrapolated:  -230.265322

Fermi level: -5.99834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36338    0.21660
  0   297     -6.35013    0.21582
  0   298     -6.31422    0.21317
  0   299     -6.29161    0.21099

  1   296     -6.05072    0.27913
  1   297     -6.02435    0.25096
  1   298     -5.99874    0.22267
  1   299     -5.93522    0.15433



Forces in eV/Ang:
  0 Pt    0.02748   -0.01741   -0.07504
  1 Pt    0.02296   -0.00325   -0.17865
  2 Pt   -0.02157   -0.00061   -0.07222
  3 Pt    0.00414   -0.01940   -0.08267
  4 Pt   -0.00105   -0.03458   -0.07065
  5 Pt    0.02706    0.00066   -0.09897
  6 Pt    0.02422    0.00364   -0.07255
  7 Pt    0.00374    0.02141   -0.07300
  8 Pt   -0.00285   -0.00059   -0.08545
  9 Pt   -0.07435   -0.00773    0.02127
 10 Pt   -0.02188    0.03111    0.12709
 11 Pt    0.00602    0.02609    0.16600
 12 Pt    0.00767    0.06855    0.00670
 13 Pt   -0.01857    0.03309    0.15432
 14 Pt   -0.08035   -0.02712    0.09031
 15 Pt   -0.03521    0.01069    0.01117
 16 Pt   -0.07551   -0.00492    0.01951
 17 Pt    0.03792    0.02750    0.00492
 18 Pt    0.01536   -0.01456   -0.02428
 19 Pt   -0.00187   -0.00621    0.00586
 20 Pt    0.00316    0.00220    0.03091
 21 Pt    0.00052    0.00427    0.00459
 22 Pt    0.00036   -0.00526    0.01184
 23 Pt   -0.00453   -0.01753    0.03112
 24 Pt   -0.00355   -0.00158    0.00188
 25 Pt    0.00511    0.00265    0.02961
 26 Pt   -0.00247    0.00574   -0.00177
 27 Pt    0.01900   -0.01512   -0.00559
 28 Pt   -0.01143   -0.01120    0.03782
 29 Pt   -0.00202    0.00096    0.02948
 30 Pt    0.01018    0.00065   -0.00973
 31 Pt    0.01860    0.00623    0.04101
 32 Pt   -0.02099    0.01292    0.00677
 33 Pt    0.00624   -0.00874    0.01016
 34 Pt    0.00653    0.00242    0.03134
 35 Pt   -0.00557    0.00150    0.00280
 36 N    -0.05449    0.04980    0.09395
 37 O     0.02437   -0.00690   -0.05005
 38 C     0.06348   -0.05701   -0.07741
 39 N     0.00098   -0.00129    0.00484

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      7.142000    2.536390   19.031797    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889095    3.453022   20.875576    ( 0.0000,  0.0000,  0.0000)
  38 C      6.459886    3.029185   19.920711    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165980    0.832280   17.960538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:01  -4.08   +inf  -230.270922    3      1      
iter:   2  02:33:29  -4.60  -3.22  -230.269841    3      1      
iter:   3  02:38:57  -5.30  -3.25  -230.264928    2      1      
iter:   4  02:44:23  -5.51  -3.95  -230.265642    3      1      
iter:   5  02:49:45  -5.64  -4.12  -230.265533    3      1      
iter:   6  02:55:05  -6.31  -4.39  -230.265398    2      1      
iter:   7  03:00:32  -6.48  -4.46  -230.265280    2      1      
iter:   8  03:05:58  -6.87  -4.60  -230.265284    1      1      
iter:   9  03:11:26  -7.22  -4.60  -230.265385    2      1      
iter:  10  03:16:54  -7.54  -4.65  -230.265404    2      1      

Converged after 10 iterations.

Dipole moment: (-3.475766, -4.828858, -0.560259) |e|*Ang

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

Kinetic:       -356.453019
Potential:     +255.820524
External:        +0.000000
XC:            -111.294804
Entropy (-ST):   -2.033504
Local:          -17.321352
--------------------------
Free energy:   -231.282156
Extrapolated:  -230.265404

Fermi level: -6.00065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36575    0.21660
  0   297     -6.35243    0.21582
  0   298     -6.31659    0.21317
  0   299     -6.29376    0.21097

  1   296     -6.05290    0.27899
  1   297     -6.02666    0.25096
  1   298     -6.00107    0.22269
  1   299     -5.93754    0.15434



Forces in eV/Ang:
  0 Pt    0.02741   -0.01774   -0.07577
  1 Pt    0.02302   -0.00332   -0.17907
  2 Pt   -0.02145   -0.00074   -0.07313
  3 Pt    0.00446   -0.01943   -0.08354
  4 Pt   -0.00119   -0.03443   -0.07174
  5 Pt    0.02687    0.00051   -0.10042
  6 Pt    0.02443    0.00372   -0.07300
  7 Pt    0.00334    0.02156   -0.07395
  8 Pt   -0.00267   -0.00036   -0.08630
  9 Pt   -0.07382   -0.00819    0.02308
 10 Pt   -0.02259    0.03082    0.12819
 11 Pt    0.00621    0.02479    0.16770
 12 Pt    0.00760    0.06910    0.00857
 13 Pt   -0.01966    0.03367    0.15557
 14 Pt   -0.07926   -0.02677    0.09233
 15 Pt   -0.03580    0.01057    0.01294
 16 Pt   -0.07572   -0.00400    0.02096
 17 Pt    0.03873    0.02724    0.00689
 18 Pt    0.01537   -0.01464   -0.02221
 19 Pt   -0.00257   -0.00547    0.00538
 20 Pt    0.00382    0.00205    0.03172
 21 Pt    0.00097    0.00442    0.00490
 22 Pt   -0.00069   -0.00439    0.01153
 23 Pt   -0.00408   -0.01786    0.03213
 24 Pt   -0.00308   -0.00219    0.00165
 25 Pt    0.00405    0.00259    0.02903
 26 Pt   -0.00189    0.00505   -0.00209
 27 Pt    0.01896   -0.01539   -0.00994
 28 Pt   -0.01062   -0.01005    0.03630
 29 Pt   -0.00266   -0.00011    0.02567
 30 Pt    0.01054    0.00057   -0.01426
 31 Pt    0.01624    0.00330    0.03725
 32 Pt   -0.02012    0.01169   -0.01414
 33 Pt    0.00630   -0.00856    0.00684
 34 Pt    0.00475    0.00403    0.02529
 35 Pt   -0.00396    0.00175   -0.00267
 36 N     0.03314   -0.02615    0.04084
 37 O     0.04812   -0.03186   -0.07410
 38 C    -0.06099    0.03339    0.07350
 39 N    -0.00015   -0.00300    0.00460

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      7.141818    2.536566   19.032542    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889721    3.452701   20.874250    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460020    3.028782   19.920778    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165987    0.832223   17.960628    ( 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  03:59:03  -4.61   +inf  -230.265345    3      1      
iter:   2  04:04:29  -5.43  -3.44  -230.264952    3      1      
iter:   3  04:09:46  -5.66  -3.62  -230.265476    3      1      
iter:   4  04:15:14  -5.80  -3.74  -230.265587    3      1      
iter:   5  04:20:40  -5.69  -4.09  -230.265038    3      1      
iter:   6  04:26:04  -6.25  -4.37  -230.265200    3      1      
iter:   7  04:31:33  -6.63  -4.50  -230.265283    2      1      
iter:   8  04:37:02  -7.20  -4.61  -230.265290    2      1      
iter:   9  04:42:19  -7.25  -4.65  -230.265279    2      1      
iter:  10  04:47:47  -7.26  -4.74  -230.265311    2      1      
iter:  11  04:53:14  -7.33  -4.88  -230.265354    2      1      
iter:  12  04:58:42  -7.78  -5.02  -230.265336    2      1      

Converged after 12 iterations.

Dipole moment: (-3.476505, -4.828831, -0.560992) |e|*Ang

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

Kinetic:       -356.356370
Potential:     +255.756557
External:        +0.000000
XC:            -111.335617
Entropy (-ST):   -2.033646
Local:          -17.313082
--------------------------
Free energy:   -231.282159
Extrapolated:  -230.265336

Fermi level: -6.00150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36653    0.21659
  0   297     -6.35324    0.21582
  0   298     -6.31738    0.21317
  0   299     -6.29461    0.21097

  1   296     -6.05380    0.27904
  1   297     -6.02751    0.25095
  1   298     -6.00194    0.22271
  1   299     -5.93841    0.15435



Forces in eV/Ang:
  0 Pt    0.02767   -0.01781   -0.07734
  1 Pt    0.02303   -0.00333   -0.18107
  2 Pt   -0.02171   -0.00054   -0.07464
  3 Pt    0.00455   -0.01959   -0.08497
  4 Pt   -0.00104   -0.03451   -0.07315
  5 Pt    0.02662    0.00070   -0.10133
  6 Pt    0.02464    0.00362   -0.07487
  7 Pt    0.00351    0.02149   -0.07544
  8 Pt   -0.00302   -0.00029   -0.08776
  9 Pt   -0.07412   -0.00806    0.02303
 10 Pt   -0.02193    0.03124    0.12825
 11 Pt    0.00583    0.02593    0.16784
 12 Pt    0.00811    0.06868    0.00824
 13 Pt   -0.01891    0.03333    0.15564
 14 Pt   -0.08051   -0.02695    0.09244
 15 Pt   -0.03510    0.01040    0.01259
 16 Pt   -0.07579   -0.00489    0.02106
 17 Pt    0.03812    0.02756    0.00670
 18 Pt    0.01521   -0.01447   -0.02415
 19 Pt   -0.00258   -0.00590    0.00476
 20 Pt    0.00376    0.00225    0.02940
 21 Pt    0.00057    0.00422    0.00447
 22 Pt   -0.00010   -0.00473    0.01066
 23 Pt   -0.00422   -0.01797    0.03063
 24 Pt   -0.00321   -0.00169    0.00133
 25 Pt    0.00455    0.00286    0.02864
 26 Pt   -0.00231    0.00521   -0.00278
 27 Pt    0.01904   -0.01563   -0.00563
 28 Pt   -0.01073   -0.01087    0.03783
 29 Pt   -0.00217    0.00035    0.03014
 30 Pt    0.00984    0.00139   -0.00963
 31 Pt    0.01735    0.00251    0.03970
 32 Pt   -0.01954    0.01104   -0.00455
 33 Pt    0.00605   -0.00864    0.00902
 34 Pt    0.00567    0.00381    0.02671
 35 Pt   -0.00482    0.00098    0.00228
 36 N     0.10748   -0.06487   -0.04747
 37 O     0.02037   -0.01307   -0.00446
 38 C    -0.06730    0.05482    0.04281
 39 N     0.00017    0.00170    0.00346

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      7.142885    2.535956   19.031413    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890338    3.452326   20.872066    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460487    3.027448   19.920729    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166016    0.832087   17.960871    ( 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  05:44:55  -4.53   +inf  -230.264544    3      1      
iter:   2  05:50:23  -5.48  -3.77  -230.264899    3      1      
iter:   3  05:55:43  -5.71  -4.04  -230.265493    3      1      
iter:   4  06:01:11  -6.07  -4.19  -230.265480    3      1      
iter:   5  06:06:40  -5.85  -4.05  -230.265053    3      1      
iter:   6  06:12:09  -6.39  -4.44  -230.265157    2      1      
iter:   7  06:17:32  -6.78  -4.52  -230.265261    2      1      
iter:   8  06:22:58  -7.29  -4.69  -230.265242    2      1      
iter:   9  06:28:27  -7.09  -4.71  -230.265189    2      1      
iter:  10  06:33:54  -7.31  -4.79  -230.265223    2      1      
iter:  11  06:39:20  -7.54  -4.77  -230.265211    2      1      

Converged after 11 iterations.

Dipole moment: (-3.477390, -4.830347, -0.556407) |e|*Ang

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

Kinetic:       -356.459349
Potential:     +255.873878
External:        +0.000000
XC:            -111.341271
Entropy (-ST):   -2.033754
Local:          -17.321592
--------------------------
Free energy:   -231.282088
Extrapolated:  -230.265211

Fermi level: -5.99766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36269    0.21659
  0   297     -6.34941    0.21582
  0   298     -6.31354    0.21317
  0   299     -6.29069    0.21096

  1   296     -6.04996    0.27904
  1   297     -6.02368    0.25097
  1   298     -5.99808    0.22270
  1   299     -5.93461    0.15440



Forces in eV/Ang:
  0 Pt    0.02767   -0.01807   -0.07956
  1 Pt    0.02284   -0.00346   -0.18324
  2 Pt   -0.02164   -0.00055   -0.07683
  3 Pt    0.00459   -0.01952   -0.08710
  4 Pt   -0.00086   -0.03430   -0.07536
  5 Pt    0.02644    0.00088   -0.10398
  6 Pt    0.02485    0.00370   -0.07696
  7 Pt    0.00352    0.02141   -0.07775
  8 Pt   -0.00320   -0.00028   -0.08996
  9 Pt   -0.07389   -0.00841    0.02387
 10 Pt   -0.02222    0.03094    0.12908
 11 Pt    0.00587    0.02527    0.16828
 12 Pt    0.00818    0.06887    0.00921
 13 Pt   -0.01936    0.03371    0.15591
 14 Pt   -0.08009   -0.02666    0.09276
 15 Pt   -0.03511    0.01036    0.01339
 16 Pt   -0.07591   -0.00447    0.02176
 17 Pt    0.03822    0.02760    0.00771
 18 Pt    0.01636   -0.01537   -0.02452
 19 Pt   -0.00278   -0.00604    0.00493
 20 Pt    0.00292    0.00160    0.02971
 21 Pt    0.00140    0.00464    0.00453
 22 Pt   -0.00087   -0.00409    0.01061
 23 Pt   -0.00439   -0.01702    0.03108
 24 Pt   -0.00305   -0.00245    0.00145
 25 Pt    0.00443    0.00309    0.02854
 26 Pt   -0.00232    0.00532   -0.00292
 27 Pt    0.01948   -0.01760   -0.00261
 28 Pt   -0.01136   -0.01134    0.04120
 29 Pt   -0.00140   -0.00032    0.03343
 30 Pt    0.01145    0.00188   -0.00670
 31 Pt    0.01826    0.00259    0.04557
 32 Pt   -0.02199    0.01210   -0.01011
 33 Pt    0.00648   -0.00861    0.01347
 34 Pt    0.00570    0.00321    0.03352
 35 Pt   -0.00511    0.00121    0.00715
 36 N     0.06682   -0.04135   -0.00366
 37 O    -0.03647    0.02285    0.10461
 38 C     0.01245    0.00154   -0.09320
 39 N    -0.00100    0.00275    0.00203

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      7.144193    2.535158   19.031583    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890011    3.452280   20.873211    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460261    3.027563   19.919810    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166013    0.832116   17.960946    ( 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  07:10:47  -4.54   +inf  -230.277344    3      1      
iter:   2  07:16:11  -4.63  -3.13  -230.276225    3      1      
iter:   3  07:21:20  -5.51  -3.18  -230.267083    2      1      
iter:   4  07:25:58  -5.56  -3.94  -230.265526    3      1      
iter:   5  07:30:35  -5.91  -4.08  -230.265961    2      1      
iter:   6  07:35:12  -6.30  -4.33  -230.265747    3      1      
iter:   7  07:39:49  -6.60  -4.43  -230.265540    2      1      
iter:   8  07:44:27  -7.02  -4.61  -230.265517    2      1      
iter:   9  07:49:02  -7.08  -4.63  -230.265524    2      1      
iter:  10  07:53:36  -7.31  -4.77  -230.265483    2      1      
iter:  11  07:58:10  -7.82  -4.78  -230.265493    2      1      

Converged after 11 iterations.

Dipole moment: (-3.476965, -4.830035, -0.557291) |e|*Ang

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

Kinetic:       -356.762848
Potential:     +256.146071
External:        +0.000000
XC:            -111.280742
Entropy (-ST):   -2.033623
Local:          -17.351163
--------------------------
Free energy:   -231.282305
Extrapolated:  -230.265493

Fermi level: -5.99826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36328    0.21659
  0   297     -6.34995    0.21581
  0   298     -6.31405    0.21316
  0   299     -6.29144    0.21098

  1   296     -6.05065    0.27914
  1   297     -6.02427    0.25096
  1   298     -5.99869    0.22270
  1   299     -5.93510    0.15428



Forces in eV/Ang:
  0 Pt    0.02781   -0.01874   -0.07726
  1 Pt    0.02272   -0.00345   -0.18119
  2 Pt   -0.02181   -0.00138   -0.07447
  3 Pt    0.00513   -0.01935   -0.08489
  4 Pt   -0.00156   -0.03421   -0.07275
  5 Pt    0.02658    0.00081   -0.10098
  6 Pt    0.02469    0.00387   -0.07492
  7 Pt    0.00305    0.02207   -0.07515
  8 Pt   -0.00262    0.00030   -0.08765
  9 Pt   -0.07405   -0.00858    0.02180
 10 Pt   -0.02210    0.03087    0.12743
 11 Pt    0.00571    0.02497    0.16692
 12 Pt    0.00853    0.06912    0.00688
 13 Pt   -0.01959    0.03394    0.15518
 14 Pt   -0.08010   -0.02638    0.09133
 15 Pt   -0.03507    0.01015    0.01108
 16 Pt   -0.07602   -0.00453    0.02015
 17 Pt    0.03829    0.02771    0.00527
 18 Pt    0.01663   -0.01574   -0.02480
 19 Pt   -0.00195   -0.00638    0.00661
 20 Pt    0.00204    0.00177    0.03046
 21 Pt    0.00096    0.00466    0.00555
 22 Pt    0.00012   -0.00484    0.01171
 23 Pt   -0.00502   -0.01671    0.03168
 24 Pt   -0.00340   -0.00180    0.00263
 25 Pt    0.00495    0.00289    0.02982
 26 Pt   -0.00250    0.00574   -0.00120
 27 Pt    0.02000   -0.01752   -0.00117
 28 Pt   -0.01107   -0.01193    0.04182
 29 Pt   -0.00237   -0.00030    0.03413
 30 Pt    0.01212    0.00149   -0.00526
 31 Pt    0.01865    0.00346    0.04872
 32 Pt   -0.02094    0.01007   -0.02087
 33 Pt    0.00668   -0.00909    0.01452
 34 Pt    0.00591    0.00303    0.03777
 35 Pt   -0.00553    0.00265    0.00877
 36 N     0.01484   -0.00101    0.03870
 37 O    -0.00477   -0.00383    0.04312
 38 C    -0.00749    0.01937   -0.05233
 39 N    -0.00030    0.00460   -0.00121

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      7.146848    2.533644   19.032747    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889645    3.451641   20.875348    ( 0.0000,  0.0000,  0.0000)
  38 C      6.459278    3.028195   19.917873    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166001    0.832228   17.961073    ( 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  08:26:11  -4.05   +inf  -230.286080    3      1      
iter:   2  08:30:47  -4.35  -3.04  -230.282477    3      1      
iter:   3  08:35:22  -5.14  -3.07  -230.267920    2      1      
iter:   4  08:39:56  -5.35  -3.82  -230.265903    3      1      
iter:   5  08:44:31  -5.51  -3.96  -230.266249    3      1      
iter:   6  08:49:06  -5.94  -4.12  -230.265887    3      1      
iter:   7  08:53:41  -6.17  -4.20  -230.265394    3      1      
iter:   8  08:58:15  -6.65  -4.43  -230.265346    2      1      
iter:   9  09:02:50  -6.79  -4.45  -230.265405    2      1      
iter:  10  09:07:26  -6.89  -4.53  -230.265352    2      1      
iter:  11  09:12:01  -7.24  -4.57  -230.265365    2      1      
iter:  12  09:16:36  -7.42  -4.72  -230.265343    2      1      

Converged after 12 iterations.

Dipole moment: (-3.477120, -4.828519, -0.561528) |e|*Ang

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

Kinetic:       -357.045422
Potential:     +256.357562
External:        +0.000000
XC:            -111.202065
Entropy (-ST):   -2.033459
Local:          -17.358689
--------------------------
Free energy:   -231.282073
Extrapolated:  -230.265343

Fermi level: -6.00226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36716    0.21659
  0   297     -6.35399    0.21582
  0   298     -6.31798    0.21315
  0   299     -6.29562    0.21100

  1   296     -6.05469    0.27918
  1   297     -6.02823    0.25092
  1   298     -6.00269    0.22271
  1   299     -5.93909    0.15428



Forces in eV/Ang:
  0 Pt    0.02751   -0.01755   -0.07708
  1 Pt    0.02273   -0.00301   -0.18070
  2 Pt   -0.02156   -0.00034   -0.07416
  3 Pt    0.00428   -0.01958   -0.08457
  4 Pt   -0.00083   -0.03459   -0.07260
  5 Pt    0.02672    0.00067   -0.10106
  6 Pt    0.02451    0.00366   -0.07451
  7 Pt    0.00362    0.02127   -0.07501
  8 Pt   -0.00306   -0.00056   -0.08729
  9 Pt   -0.07467   -0.00769    0.02033
 10 Pt   -0.02174    0.03128    0.12575
 11 Pt    0.00587    0.02612    0.16543
 12 Pt    0.00805    0.06851    0.00581
 13 Pt   -0.01862    0.03314    0.15386
 14 Pt   -0.08055   -0.02708    0.09004
 15 Pt   -0.03501    0.01046    0.01003
 16 Pt   -0.07570   -0.00505    0.01864
 17 Pt    0.03797    0.02763    0.00433
 18 Pt    0.01722   -0.01557   -0.02584
 19 Pt   -0.00241   -0.00594    0.00760
 20 Pt    0.00266    0.00215    0.03099
 21 Pt    0.00048    0.00403    0.00630
 22 Pt    0.00003   -0.00515    0.01244
 23 Pt   -0.00461   -0.01749    0.03189
 24 Pt   -0.00343   -0.00143    0.00347
 25 Pt    0.00465    0.00323    0.03063
 26 Pt   -0.00220    0.00562   -0.00033
 27 Pt    0.01949   -0.01720   -0.00548
 28 Pt   -0.00947   -0.01097    0.03905
 29 Pt   -0.00350    0.00134    0.03184
 30 Pt    0.01183    0.00167   -0.00956
 31 Pt    0.02035    0.00319    0.04672
 32 Pt   -0.01891    0.00947   -0.01891
 33 Pt    0.00655   -0.00908    0.01072
 34 Pt    0.00680    0.00128    0.03609
 35 Pt   -0.00627    0.00183    0.00579
 36 N    -0.03504    0.02607    0.04231
 37 O     0.08344   -0.07497   -0.15163
 38 C    -0.07196    0.06244    0.12014
 39 N    -0.00007    0.00430   -0.00912

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      7.148432    2.532777   19.033021    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890482    3.450470   20.873835    ( 0.0000,  0.0000,  0.0000)
  38 C      6.458754    3.027976   19.917426    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166003    0.832240   17.961195    ( 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  09:45:40  -4.56   +inf  -230.269169    3      1      
iter:   2  09:50:16  -5.03  -3.39  -230.268209    3      1      
iter:   3  09:54:52  -5.80  -3.41  -230.265954    2      1      
iter:   4  09:59:27  -5.40  -4.10  -230.265589    3      1      
iter:   5  10:04:02  -6.14  -4.29  -230.265586    2      1      
iter:   6  10:08:37  -6.27  -4.39  -230.265642    2      1      
iter:   7  10:13:12  -6.55  -4.50  -230.265663    3      1      
iter:   8  10:17:47  -6.87  -4.66  -230.265608    2      1      
iter:   9  10:22:23  -7.26  -4.67  -230.265587    2      1      
iter:  10  10:26:59  -7.31  -4.70  -230.265562    2      1      
iter:  11  10:31:34  -7.30  -4.74  -230.265581    2      1      
iter:  12  10:36:03  -7.24  -4.90  -230.265633    2      1      
iter:  13  10:40:31  -8.05  -5.08  -230.265641    2      1      

Converged after 13 iterations.

Dipole moment: (-3.477985, -4.828154, -0.558102) |e|*Ang

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

Kinetic:       -356.941432
Potential:     +256.245424
External:        +0.000000
XC:            -111.227928
Entropy (-ST):   -2.033330
Local:          -17.325040
--------------------------
Free energy:   -231.282306
Extrapolated:  -230.265641

Fermi level: -5.99893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36397    0.21660
  0   297     -6.35072    0.21582
  0   298     -6.31482    0.21317
  0   299     -6.29222    0.21099

  1   296     -6.05124    0.27906
  1   297     -6.02490    0.25092
  1   298     -5.99935    0.22269
  1   299     -5.93579    0.15431



Forces in eV/Ang:
  0 Pt    0.02763   -0.01787   -0.07730
  1 Pt    0.02263   -0.00320   -0.18075
  2 Pt   -0.02151   -0.00092   -0.07433
  3 Pt    0.00448   -0.01940   -0.08486
  4 Pt   -0.00126   -0.03435   -0.07270
  5 Pt    0.02699    0.00075   -0.10085
  6 Pt    0.02435    0.00373   -0.07485
  7 Pt    0.00347    0.02160   -0.07514
  8 Pt   -0.00279   -0.00040   -0.08762
  9 Pt   -0.07440   -0.00782    0.02179
 10 Pt   -0.02182    0.03117    0.12797
 11 Pt    0.00580    0.02599    0.16757
 12 Pt    0.00806    0.06865    0.00751
 13 Pt   -0.01868    0.03318    0.15602
 14 Pt   -0.08047   -0.02694    0.09190
 15 Pt   -0.03511    0.01040    0.01169
 16 Pt   -0.07562   -0.00492    0.02049
 17 Pt    0.03802    0.02756    0.00585
 18 Pt    0.01705   -0.01565   -0.02824
 19 Pt   -0.00237   -0.00598    0.00490
 20 Pt    0.00340    0.00256    0.02928
 21 Pt    0.00029    0.00393    0.00383
 22 Pt    0.00032   -0.00539    0.01011
 23 Pt   -0.00471   -0.01836    0.03074
 24 Pt   -0.00349   -0.00098    0.00097
 25 Pt    0.00480    0.00319    0.02832
 26 Pt   -0.00229    0.00565   -0.00296
 27 Pt    0.01981   -0.01800   -0.00286
 28 Pt   -0.00923   -0.01064    0.04298
 29 Pt   -0.00376    0.00143    0.03487
 30 Pt    0.01219    0.00199   -0.00745
 31 Pt    0.02053    0.00254    0.04772
 32 Pt   -0.02171    0.01241   -0.00036
 33 Pt    0.00657   -0.00899    0.01464
 34 Pt    0.00716    0.00123    0.03670
 35 Pt   -0.00650    0.00118    0.00855
 36 N    -0.05991    0.03223    0.05853
 37 O     0.03387   -0.03263   -0.08048
 38 C     0.02646   -0.00328    0.02281
 39 N    -0.00142    0.00196   -0.00516

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      7.149836    2.531913   19.033815    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891543    3.448902   20.870942    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460129    3.025999   19.915338    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165979    0.832207   17.961413    ( 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  11:01:08  -4.18   +inf  -230.269318    3      1      
iter:   2  11:05:44  -4.79  -3.29  -230.268438    3      1      
iter:   3  11:10:20  -5.47  -3.32  -230.265414    2      1      
iter:   4  11:14:55  -5.67  -3.86  -230.265935    3      1      
iter:   5  11:19:32  -5.68  -4.07  -230.265542    3      1      
iter:   6  11:24:07  -6.34  -4.34  -230.265516    2      1      
iter:   7  11:28:42  -6.26  -4.38  -230.265664    2      1      
iter:   8  11:33:19  -6.63  -4.52  -230.265708    2      1      
iter:   9  11:37:54  -6.74  -4.55  -230.265740    2      1      
iter:  10  11:42:30  -6.98  -4.74  -230.265721    2      1      
iter:  11  11:47:06  -7.35  -4.74  -230.265659    2      1      
iter:  12  11:51:41  -7.85  -4.83  -230.265657    2      1      

Converged after 12 iterations.

Dipole moment: (-3.478600, -4.827853, -0.561021) |e|*Ang

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

Kinetic:       -356.476854
Potential:     +255.846416
External:        +0.000000
XC:            -111.304509
Entropy (-ST):   -2.033326
Local:          -17.314048
--------------------------
Free energy:   -231.282320
Extrapolated:  -230.265657

Fermi level: -6.00183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36685    0.21659
  0   297     -6.35361    0.21582
  0   298     -6.31773    0.21317
  0   299     -6.29511    0.21099

  1   296     -6.05416    0.27908
  1   297     -6.02780    0.25091
  1   298     -6.00228    0.22272
  1   299     -5.93863    0.15425



Forces in eV/Ang:
  0 Pt    0.02758   -0.01757   -0.07878
  1 Pt    0.02272   -0.00315   -0.18208
  2 Pt   -0.02152   -0.00030   -0.07588
  3 Pt    0.00432   -0.01966   -0.08643
  4 Pt   -0.00074   -0.03451   -0.07450
  5 Pt    0.02663    0.00074   -0.10272
  6 Pt    0.02457    0.00368   -0.07623
  7 Pt    0.00368    0.02121   -0.07675
  8 Pt   -0.00322   -0.00054   -0.08902
  9 Pt   -0.07434   -0.00796    0.02289
 10 Pt   -0.02209    0.03101    0.12822
 11 Pt    0.00587    0.02598    0.16799
 12 Pt    0.00811    0.06855    0.00869
 13 Pt   -0.01862    0.03318    0.15601
 14 Pt   -0.08061   -0.02708    0.09260
 15 Pt   -0.03500    0.01049    0.01296
 16 Pt   -0.07569   -0.00450    0.02125
 17 Pt    0.03805    0.02765    0.00737
 18 Pt    0.01782   -0.01617   -0.02767
 19 Pt   -0.00297   -0.00608    0.00537
 20 Pt    0.00348    0.00252    0.03000
 21 Pt    0.00095    0.00433    0.00483
 22 Pt   -0.00062   -0.00434    0.01108
 23 Pt   -0.00462   -0.01794    0.03174
 24 Pt   -0.00300   -0.00198    0.00172
 25 Pt    0.00446    0.00323    0.02912
 26 Pt   -0.00250    0.00523   -0.00261
 27 Pt    0.01905   -0.01642   -0.00455
 28 Pt   -0.00654   -0.00892    0.04245
 29 Pt   -0.00627    0.00226    0.03334
 30 Pt    0.00998    0.00172   -0.00883
 31 Pt    0.01847   -0.00110    0.04530
 32 Pt   -0.01344    0.00814    0.00195
 33 Pt    0.00667   -0.00876    0.01223
 34 Pt    0.00604    0.00273    0.03157
 35 Pt   -0.00586    0.00079    0.00423
 36 N     0.05927   -0.06373   -0.08160
 37 O     0.00752   -0.02481   -0.05026
 38 C    -0.05737    0.05316    0.15526
 39 N    -0.00340    0.00137   -0.00214

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      7.152862    2.529532   19.033064    ( 0.0000,  0.0000,  0.0000)
  37 O      5.892527    3.446917   20.868007    ( 0.0000,  0.0000,  0.0000)
  38 C      6.459781    3.025575   19.916318    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165892    0.832223   17.961574    ( 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  12:17:01  -3.97   +inf  -230.270160    3      1      
iter:   2  12:21:37  -4.76  -3.30  -230.270156    2      1      
iter:   3  12:26:13  -5.44  -3.36  -230.267002    3      1      
iter:   4  12:30:48  -4.67  -3.81  -230.265843    3      1      
iter:   5  12:35:24  -5.61  -3.91  -230.265142    3      1      
iter:   6  12:39:59  -6.04  -4.14  -230.265085    2      1      
iter:   7  12:44:35  -6.12  -4.18  -230.265305    3      1      
iter:   8  12:49:10  -6.13  -4.30  -230.265414    3      1      
iter:   9  12:53:46  -5.96  -4.24  -230.265055    2      1      
iter:  10  12:58:21  -6.49  -4.41  -230.265079    2      1      
iter:  11  13:02:52  -6.82  -4.52  -230.265109    2      1      
iter:  12  13:07:23  -7.14  -4.60  -230.265118    2      1      
iter:  13  13:11:52  -7.47  -4.72  -230.265103    2      1      

Converged after 13 iterations.

Dipole moment: (-3.479997, -4.827360, -0.546744) |e|*Ang

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

Kinetic:       -356.665818
Potential:     +256.035573
External:        +0.000000
XC:            -111.297616
Entropy (-ST):   -2.033297
Local:          -17.320593
--------------------------
Free energy:   -231.281751
Extrapolated:  -230.265103

Fermi level: -5.98870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.35384    0.21660
  0   297     -6.34048    0.21582
  0   298     -6.30466    0.21317
  0   299     -6.28199    0.21099

  1   296     -6.04106    0.27910
  1   297     -6.01467    0.25091
  1   298     -5.98909    0.22266
  1   299     -5.92552    0.15427



Forces in eV/Ang:
  0 Pt    0.02760   -0.01740   -0.07915
  1 Pt    0.02257   -0.00265   -0.18269
  2 Pt   -0.02152   -0.00065   -0.07630
  3 Pt    0.00451   -0.01936   -0.08661
  4 Pt   -0.00136   -0.03452   -0.07482
  5 Pt    0.02709    0.00067   -0.10319
  6 Pt    0.02406    0.00342   -0.07633
  7 Pt    0.00357    0.02125   -0.07707
  8 Pt   -0.00262   -0.00070   -0.08940
  9 Pt   -0.07463   -0.00691    0.02220
 10 Pt   -0.02170    0.03164    0.12860
 11 Pt    0.00585    0.02623    0.16844
 12 Pt    0.00762    0.06833    0.00821
 13 Pt   -0.01870    0.03264    0.15714
 14 Pt   -0.07995   -0.02723    0.09284
 15 Pt   -0.03557    0.01036    0.01220
 16 Pt   -0.07528   -0.00502    0.02133
 17 Pt    0.03808    0.02721    0.00668
 18 Pt    0.01809   -0.01570   -0.03058
 19 Pt   -0.00296   -0.00511    0.00467
 20 Pt    0.00399    0.00312    0.02917
 21 Pt    0.00005    0.00296    0.00316
 22 Pt   -0.00005   -0.00629    0.00954
 23 Pt   -0.00440   -0.01995    0.03114
 24 Pt   -0.00364   -0.00025    0.00054
 25 Pt    0.00446    0.00403    0.02809
 26 Pt   -0.00175    0.00570   -0.00374
 27 Pt    0.02126   -0.02146   -0.00176
 28 Pt   -0.00812   -0.01012    0.04759
 29 Pt   -0.00709    0.00227    0.04008
 30 Pt    0.01573    0.00301   -0.00591
 31 Pt    0.02286    0.00151    0.05465
 32 Pt   -0.02856    0.01744    0.00575
 33 Pt    0.00682   -0.00964    0.01909
 34 Pt    0.00850   -0.00135    0.04469
 35 Pt   -0.00764    0.00127    0.01513
 36 N    -0.10788    0.05488    0.10852
 37 O    -0.14802    0.10170    0.23635
 38 C     0.24261   -0.15645   -0.32193
 39 N    -0.00065    0.00301   -0.00070

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      7.152652    2.529377   19.033179    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891590    3.447162   20.868918    ( 0.0000,  0.0000,  0.0000)
  38 C      6.461204    3.024440   19.914939    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165867    0.832238   17.961580    ( 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  13:32:30  -4.39   +inf  -230.275323    3      1      
iter:   2  13:37:05  -4.70  -3.19  -230.274852    3      1      
iter:   3  13:41:41  -5.56  -3.20  -230.267426    2      1      
iter:   4  13:46:16  -5.17  -3.93  -230.265785    3      1      
iter:   5  13:50:52  -5.57  -3.96  -230.266538    3      1      
iter:   6  13:55:28  -5.99  -4.11  -230.266383    3      1      
iter:   7  14:00:03  -6.35  -4.18  -230.265841    3      1      
iter:   8  14:04:39  -6.70  -4.43  -230.265774    2      1      
iter:   9  14:09:13  -6.71  -4.40  -230.265941    2      1      
iter:  10  14:13:41  -6.67  -4.41  -230.265826    2      1      
iter:  11  14:18:09  -6.82  -4.42  -230.265870    2      1      
iter:  12  14:22:37  -7.02  -4.59  -230.265816    2      1      
iter:  13  14:27:04  -7.22  -4.71  -230.265852    2      1      
iter:  14  14:31:32  -7.58  -4.81  -230.265874    2      1      

Converged after 14 iterations.

Dipole moment: (-3.479104, -4.827584, -0.554658) |e|*Ang

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

Kinetic:       -356.464581
Potential:     +255.845397
External:        +0.000000
XC:            -111.290337
Entropy (-ST):   -2.033210
Local:          -17.339748
--------------------------
Free energy:   -231.282480
Extrapolated:  -230.265874

Fermi level: -5.99564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36062    0.21659
  0   297     -6.34748    0.21582
  0   298     -6.31154    0.21317
  0   299     -6.28894    0.21099

  1   296     -6.04793    0.27903
  1   297     -6.02160    0.25091
  1   298     -5.99612    0.22275
  1   299     -5.93245    0.15426



Forces in eV/Ang:
  0 Pt    0.02773   -0.01809   -0.07618
  1 Pt    0.02249   -0.00335   -0.17964
  2 Pt   -0.02166   -0.00060   -0.07323
  3 Pt    0.00449   -0.01956   -0.08378
  4 Pt   -0.00077   -0.03432   -0.07191
  5 Pt    0.02651    0.00094   -0.10004
  6 Pt    0.02474    0.00383   -0.07363
  7 Pt    0.00360    0.02150   -0.07413
  8 Pt   -0.00337   -0.00022   -0.08630
  9 Pt   -0.07454   -0.00858    0.02121
 10 Pt   -0.02206    0.03055    0.12693
 11 Pt    0.00593    0.02549    0.16720
 12 Pt    0.00831    0.06902    0.00723
 13 Pt   -0.01855    0.03377    0.15530
 14 Pt   -0.08073   -0.02659    0.09179
 15 Pt   -0.03472    0.01052    0.01152
 16 Pt   -0.07594   -0.00457    0.02002
 17 Pt    0.03800    0.02771    0.00609
 18 Pt    0.01868   -0.01693   -0.02919
 19 Pt   -0.00253   -0.00639    0.00718
 20 Pt    0.00339    0.00294    0.03196
 21 Pt    0.00047    0.00461    0.00539
 22 Pt    0.00017   -0.00436    0.01194
 23 Pt   -0.00518   -0.01822    0.03353
 24 Pt   -0.00311   -0.00160    0.00236
 25 Pt    0.00463    0.00277    0.02993
 26 Pt   -0.00244    0.00516   -0.00131
 27 Pt    0.01879   -0.01546   -0.01141
 28 Pt   -0.00550   -0.00848    0.03640
 29 Pt   -0.00843    0.00402    0.02831
 30 Pt    0.00948    0.00116   -0.01477
 31 Pt    0.02059   -0.00239    0.04206
 32 Pt   -0.01185    0.00597   -0.00997
 33 Pt    0.00631   -0.00853    0.00455
 34 Pt    0.00731    0.00103    0.02721
 35 Pt   -0.00649    0.00103   -0.00176
 36 N    -0.00190   -0.02096   -0.00905
 37 O    -0.01200    0.00242    0.01296
 38 C     0.04194   -0.01480    0.00231
 39 N    -0.00163    0.00134   -0.01585

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      7.152957    2.526375   19.034123    ( 0.0000,  0.0000,  0.0000)
  37 O      5.883771    3.448005   20.875300    ( 0.0000,  0.0000,  0.0000)
  38 C      6.474380    3.013220   19.901841    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165597    0.832372   17.961770    ( 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  14:41:07  -2.60   +inf  -230.333960    4      1      
iter:   2  14:45:42  -3.60  -2.87  -230.311576    3      1      
iter:   3  14:50:18  -4.11  -2.88  -230.290451    3      1      
iter:   4  14:54:53  -3.43  -3.02  -230.233365    4      1      
iter:   5  14:59:28  -3.92  -3.06  -230.227359    3      1      
iter:   6  15:04:04  -4.65  -3.40  -230.227318    2      1      
iter:   7  15:08:39  -4.45  -3.40  -230.225154    3      1      
iter:   8  15:13:14  -4.91  -3.40  -230.223780    3      1      
iter:   9  15:17:50  -4.83  -3.40  -230.224073    3      1      
iter:  10  15:22:25  -4.94  -3.35  -230.221607    3      1      
iter:  11  15:27:00  -4.72  -3.54  -230.221616    3      1      
iter:  12  15:31:34  -4.97  -3.57  -230.221036    2      1      
iter:  13  15:36:10  -5.01  -3.58  -230.218916    3      1      
iter:  14  15:40:45  -5.12  -3.66  -230.218980    3      1      
iter:  15  15:45:20  -5.48  -3.75  -230.218818    3      1      
iter:  16  15:49:55  -5.70  -3.87  -230.218861    2      1      
iter:  17  15:54:30  -6.01  -3.95  -230.218835    2      1      
iter:  18  15:59:05  -6.09  -4.00  -230.218777    2      1      
iter:  19  16:03:41  -6.34  -4.05  -230.218881    2      1      
iter:  20  16:08:16  -6.39  -4.15  -230.218886    2      1      
iter:  21  16:12:50  -6.51  -4.28  -230.218847    2      1      
iter:  22  16:17:23  -6.56  -4.37  -230.218718    2      1      
iter:  23  16:21:56  -7.05  -4.46  -230.218762    2      1      
iter:  24  16:26:24  -7.21  -4.50  -230.218881    2      1      
iter:  25  16:30:52  -7.32  -4.58  -230.218859    2      1      
iter:  26  16:35:19  -7.70  -4.64  -230.218833    2      1      

Converged after 26 iterations.

Dipole moment: (-3.462756, -4.832094, -0.637842) |e|*Ang

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

Kinetic:       -357.189769
Potential:     +256.443121
External:        +0.000000
XC:            -111.120562
Entropy (-ST):   -2.032957
Local:          -17.335143
--------------------------
Free energy:   -231.235312
Extrapolated:  -230.218833

Fermi level: -6.07234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.43722    0.21659
  0   297     -6.42415    0.21582
  0   298     -6.38784    0.21313
  0   299     -6.36619    0.21105

  1   296     -6.12472    0.27913
  1   297     -6.09821    0.25081
  1   298     -6.07296    0.22291
  1   299     -6.00875    0.15386



Forces in eV/Ang:
  0 Pt    0.02801   -0.01844   -0.07727
  1 Pt    0.02207   -0.00296   -0.18115
  2 Pt   -0.02192   -0.00067   -0.07371
  3 Pt    0.00454   -0.01992   -0.08504
  4 Pt   -0.00051   -0.03467   -0.07227
  5 Pt    0.02624    0.00114   -0.10085
  6 Pt    0.02477    0.00416   -0.07474
  7 Pt    0.00384    0.02167   -0.07478
  8 Pt   -0.00379    0.00017   -0.08705
  9 Pt   -0.07317   -0.00971    0.01578
 10 Pt   -0.02315    0.02950    0.12203
 11 Pt    0.00476    0.02543    0.16164
 12 Pt    0.00951    0.06900    0.00202
 13 Pt   -0.01857    0.03432    0.15066
 14 Pt   -0.08170   -0.02553    0.08615
 15 Pt   -0.03380    0.00976    0.00662
 16 Pt   -0.07606   -0.00297    0.01440
 17 Pt    0.03751    0.02827    0.00093
 18 Pt    0.02047   -0.01847   -0.02977
 19 Pt   -0.00131   -0.00715    0.01109
 20 Pt    0.00329    0.00624    0.03871
 21 Pt    0.00077    0.00484    0.00930
 22 Pt    0.00098   -0.00468    0.01571
 23 Pt   -0.00821   -0.02114    0.04063
 24 Pt   -0.00349   -0.00130    0.00694
 25 Pt    0.00533    0.00234    0.03346
 26 Pt   -0.00307    0.00629    0.00232
 27 Pt    0.01813   -0.01836   -0.00709
 28 Pt   -0.00410   -0.00903    0.04258
 29 Pt   -0.01278    0.00576    0.03653
 30 Pt    0.01157    0.00248   -0.01294
 31 Pt    0.02246   -0.00381    0.04617
 32 Pt    0.01848   -0.01455   -0.05771
 33 Pt    0.00588   -0.00760    0.01207
 34 Pt    0.00748   -0.00082    0.03060
 35 Pt   -0.00737    0.00277    0.00171
 36 N     0.73020   -0.54218   -1.08353
 37 O     1.01418   -0.75757   -1.70765
 38 C    -1.77726    1.30539    2.79910
 39 N     0.00466    0.00075   -0.02381

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      7.152256    2.528806   19.032936    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890155    3.447190   20.869889    ( 0.0000,  0.0000,  0.0000)
  38 C      6.463580    3.022738   19.913578    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165818    0.832305   17.961534    ( 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  16:44:54  -2.77   +inf  -230.352148    4      1      
iter:   2  16:49:31  -3.67  -2.83  -230.337650    3      1      
iter:   3  16:54:06  -4.22  -2.81  -230.311465    3      1      
iter:   4  16:58:42  -3.86  -3.10  -230.283873    4      1      
iter:   5  17:03:18  -3.75  -3.21  -230.269710    3      1      
iter:   6  17:07:54  -4.56  -3.45  -230.268796    3      1      
iter:   7  17:12:30  -4.83  -3.47  -230.267511    3      1      
iter:   8  17:17:07  -4.52  -3.62  -230.267428    3      1      
iter:   9  17:21:42  -5.11  -3.63  -230.267315    2      1      
iter:  10  17:26:18  -5.26  -3.64  -230.266569    2      1      
iter:  11  17:30:54  -5.17  -3.68  -230.265812    2      1      
iter:  12  17:35:30  -5.30  -3.77  -230.264764    3      1      
iter:  13  17:40:06  -5.73  -3.87  -230.264829    3      1      
iter:  14  17:44:42  -5.63  -3.94  -230.265393    3      1      
iter:  15  17:49:18  -5.74  -4.19  -230.265089    2      1      
iter:  16  17:53:54  -6.22  -4.28  -230.265023    2      1      
iter:  17  17:58:31  -6.34  -4.36  -230.265040    2      1      
iter:  18  18:03:08  -6.81  -4.46  -230.265042    2      1      
iter:  19  18:07:44  -7.16  -4.45  -230.265039    2      1      
iter:  20  18:12:13  -7.44  -4.57  -230.265029    2      1      

Converged after 20 iterations.

Dipole moment: (-3.476122, -4.828010, -0.566257) |e|*Ang

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

Kinetic:       -356.904556
Potential:     +256.210815
External:        +0.000000
XC:            -111.250616
Entropy (-ST):   -2.033180
Local:          -17.304082
--------------------------
Free energy:   -231.281619
Extrapolated:  -230.265029

Fermi level: -6.00576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37065    0.21659
  0   297     -6.35752    0.21582
  0   298     -6.32151    0.21316
  0   299     -6.29921    0.21101

  1   296     -6.05817    0.27916
  1   297     -6.03168    0.25087
  1   298     -6.00625    0.22277
  1   299     -5.94246    0.15415



Forces in eV/Ang:
  0 Pt    0.02760   -0.01752   -0.07531
  1 Pt    0.02267   -0.00265   -0.17878
  2 Pt   -0.02157   -0.00016   -0.07242
  3 Pt    0.00451   -0.01970   -0.08283
  4 Pt   -0.00090   -0.03467   -0.07112
  5 Pt    0.02661    0.00064   -0.09919
  6 Pt    0.02455    0.00354   -0.07270
  7 Pt    0.00353    0.02117   -0.07343
  8 Pt   -0.00311   -0.00056   -0.08550
  9 Pt   -0.07420   -0.00776    0.01932
 10 Pt   -0.02218    0.03116    0.12522
 11 Pt    0.00575    0.02594    0.16514
 12 Pt    0.00809    0.06855    0.00563
 13 Pt   -0.01869    0.03309    0.15337
 14 Pt   -0.08044   -0.02697    0.09010
 15 Pt   -0.03520    0.01037    0.00984
 16 Pt   -0.07564   -0.00446    0.01833
 17 Pt    0.03820    0.02747    0.00437
 18 Pt    0.01849   -0.01610   -0.02565
 19 Pt   -0.00295   -0.00596    0.00845
 20 Pt    0.00431    0.00311    0.03473
 21 Pt    0.00032    0.00376    0.00700
 22 Pt   -0.00096   -0.00501    0.01240
 23 Pt   -0.00410   -0.02043    0.03631
 24 Pt   -0.00351   -0.00112    0.00410
 25 Pt    0.00451    0.00403    0.03097
 26 Pt   -0.00197    0.00573    0.00084
 27 Pt    0.01994   -0.01785   -0.00871
 28 Pt   -0.00798   -0.00971    0.04041
 29 Pt   -0.00644    0.00411    0.03417
 30 Pt    0.01315    0.00147   -0.01326
 31 Pt    0.02281    0.00096    0.04721
 32 Pt   -0.02325    0.01135   -0.02044
 33 Pt    0.00697   -0.00956    0.01070
 34 Pt    0.00838   -0.00137    0.03355
 35 Pt   -0.00825    0.00073    0.00670
 36 N     0.03020   -0.04829   -0.04329
 37 O     0.13839   -0.10637   -0.21835
 38 C    -0.21995    0.16120    0.38285
 39 N    -0.00047    0.00381   -0.00768

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      7.151178    2.529106   19.033844    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890379    3.446800   20.869504    ( 0.0000,  0.0000,  0.0000)
  38 C      6.463187    3.023106   19.914984    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165813    0.832387   17.961571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:36:14  -4.57   +inf  -230.271608    3      1      
iter:   2  18:40:50  -4.80  -3.24  -230.270463    3      1      
iter:   3  18:45:27  -5.59  -3.26  -230.265827    2      1      
iter:   4  18:50:04  -5.54  -3.88  -230.265836    3      1      
iter:   5  18:54:40  -5.64  -4.10  -230.265314    3      1      
iter:   6  18:59:16  -6.09  -4.29  -230.265223    2      1      
iter:   7  19:03:52  -6.41  -4.38  -230.265490    2      1      
iter:   8  19:08:29  -7.09  -4.53  -230.265503    2      1      
iter:   9  19:12:58  -6.91  -4.56  -230.265473    2      1      
iter:  10  19:17:26  -7.14  -4.74  -230.265456    2      1      
iter:  11  19:21:55  -7.27  -4.80  -230.265431    2      1      
iter:  12  19:26:23  -7.60  -4.97  -230.265432    2      1      

Converged after 12 iterations.

Dipole moment: (-3.476745, -4.827023, -0.565718) |e|*Ang

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

Kinetic:       -356.586357
Potential:     +255.946634
External:        +0.000000
XC:            -111.295164
Entropy (-ST):   -2.033366
Local:          -17.313861
--------------------------
Free energy:   -231.282115
Extrapolated:  -230.265432

Fermi level: -6.00592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37096    0.21660
  0   297     -6.35770    0.21582
  0   298     -6.32180    0.21317
  0   299     -6.29917    0.21098

  1   296     -6.05826    0.27908
  1   297     -6.03188    0.25091
  1   298     -6.00639    0.22274
  1   299     -5.94269    0.15422



Forces in eV/Ang:
  0 Pt    0.02768   -0.01774   -0.07813
  1 Pt    0.02257   -0.00290   -0.18179
  2 Pt   -0.02165   -0.00028   -0.07520
  3 Pt    0.00452   -0.01966   -0.08577
  4 Pt   -0.00075   -0.03450   -0.07364
  5 Pt    0.02648    0.00082   -0.10197
  6 Pt    0.02466    0.00363   -0.07558
  7 Pt    0.00363    0.02119   -0.07590
  8 Pt   -0.00332   -0.00043   -0.08832
  9 Pt   -0.07422   -0.00805    0.02257
 10 Pt   -0.02199    0.03108    0.12834
 11 Pt    0.00564    0.02612    0.16817
 12 Pt    0.00842    0.06852    0.00838
 13 Pt   -0.01858    0.03319    0.15626
 14 Pt   -0.08085   -0.02691    0.09281
 15 Pt   -0.03480    0.01033    0.01263
 16 Pt   -0.07574   -0.00457    0.02128
 17 Pt    0.03789    0.02771    0.00716
 18 Pt    0.01856   -0.01651   -0.02993
 19 Pt   -0.00288   -0.00602    0.00534
 20 Pt    0.00394    0.00362    0.03072
 21 Pt    0.00053    0.00404    0.00468
 22 Pt   -0.00007   -0.00480    0.01106
 23 Pt   -0.00516   -0.01942    0.03350
 24 Pt   -0.00314   -0.00132    0.00168
 25 Pt    0.00461    0.00322    0.02920
 26 Pt   -0.00245    0.00529   -0.00273
 27 Pt    0.01917   -0.01642   -0.00289
 28 Pt   -0.00641   -0.00900    0.04377
 29 Pt   -0.00830    0.00332    0.03652
 30 Pt    0.00949    0.00212   -0.00665
 31 Pt    0.01969   -0.00044    0.04687
 32 Pt   -0.00955    0.00604    0.00466
 33 Pt    0.00621   -0.00872    0.01326
 34 Pt    0.00701    0.00166    0.03311
 35 Pt   -0.00631    0.00024    0.00672
 36 N     0.11775   -0.09383   -0.15898
 37 O     0.09880   -0.07328   -0.14673
 38 C    -0.17002    0.12964    0.29854
 39 N    -0.00126    0.00069   -0.00473

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      7.149311    2.529238   19.034753    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890621    3.445884   20.869475    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462451    3.024043   19.918546    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165780    0.832612   17.961644    ( 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  19:35:58  -4.19   +inf  -230.266217    3      1      
iter:   2  19:40:34  -5.10  -3.53  -230.266597    3      1      
iter:   3  19:45:10  -5.69  -3.66  -230.265963    3      1      
iter:   4  19:49:46  -5.63  -3.84  -230.266257    3      1      
iter:   5  19:54:22  -5.35  -3.98  -230.265323    3      1      
iter:   6  19:58:59  -6.19  -4.17  -230.265327    2      1      
iter:   7  20:03:35  -6.42  -4.18  -230.265496    2      1      
iter:   8  20:08:10  -6.16  -4.38  -230.265620    3      1      
iter:   9  20:12:46  -6.24  -4.39  -230.265592    2      1      
iter:  10  20:17:22  -6.51  -4.55  -230.265525    2      1      
iter:  11  20:21:58  -6.91  -4.59  -230.265450    2      1      
iter:  12  20:26:34  -7.28  -4.65  -230.265483    2      1      
iter:  13  20:31:09  -7.38  -4.62  -230.265497    2      1      
iter:  14  20:35:43  -7.44  -4.72  -230.265529    2      1      

Converged after 14 iterations.

Dipole moment: (-3.477450, -4.825640, -0.555486) |e|*Ang

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

Kinetic:       -356.468550
Potential:     +255.872010
External:        +0.000000
XC:            -111.335660
Entropy (-ST):   -2.033485
Local:          -17.316586
--------------------------
Free energy:   -231.282271
Extrapolated:  -230.265529

Fermi level: -5.99666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36161    0.21659
  0   297     -6.34845    0.21582
  0   298     -6.31247    0.21316
  0   299     -6.28991    0.21098

  1   296     -6.04899    0.27907
  1   297     -6.02265    0.25093
  1   298     -5.99718    0.22280
  1   299     -5.93348    0.15427



Forces in eV/Ang:
  0 Pt    0.02741   -0.01752   -0.07783
  1 Pt    0.02277   -0.00267   -0.18128
  2 Pt   -0.02141   -0.00065   -0.07482
  3 Pt    0.00443   -0.01946   -0.08533
  4 Pt   -0.00122   -0.03461   -0.07295
  5 Pt    0.02700    0.00045   -0.10125
  6 Pt    0.02419    0.00368   -0.07532
  7 Pt    0.00337    0.02136   -0.07546
  8 Pt   -0.00256   -0.00055   -0.08805
  9 Pt   -0.07447   -0.00744    0.02153
 10 Pt   -0.02156    0.03165    0.12757
 11 Pt    0.00559    0.02625    0.16684
 12 Pt    0.00828    0.06845    0.00716
 13 Pt   -0.01880    0.03269    0.15541
 14 Pt   -0.08057   -0.02728    0.09142
 15 Pt   -0.03537    0.01032    0.01137
 16 Pt   -0.07555   -0.00485    0.02039
 17 Pt    0.03823    0.02764    0.00551
 18 Pt    0.01775   -0.01581   -0.02856
 19 Pt   -0.00277   -0.00580    0.00526
 20 Pt    0.00377    0.00309    0.02977
 21 Pt    0.00058    0.00369    0.00446
 22 Pt   -0.00025   -0.00525    0.01007
 23 Pt   -0.00471   -0.01968    0.03245
 24 Pt   -0.00336   -0.00102    0.00145
 25 Pt    0.00460    0.00353    0.02897
 26 Pt   -0.00210    0.00566   -0.00208
 27 Pt    0.01987   -0.01716   -0.00415
 28 Pt   -0.00778   -0.00997    0.04171
 29 Pt   -0.00790    0.00176    0.03452
 30 Pt    0.00993    0.00220   -0.00751
 31 Pt    0.01923    0.00323    0.04324
 32 Pt   -0.01552    0.01176    0.01953
 33 Pt    0.00581   -0.00850    0.01222
 34 Pt    0.00742    0.00214    0.03275
 35 Pt   -0.00623    0.00039    0.00768
 36 N     0.06858   -0.04222   -0.08270
 37 O    -0.06749    0.05527    0.14620
 38 C     0.03050   -0.02528   -0.07859
 39 N    -0.00118   -0.00358   -0.01640

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      7.149103    2.528622   19.034943    ( 0.0000,  0.0000,  0.0000)
  37 O      5.889543    3.445535   20.871499    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462631    3.023845   19.919103    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165744    0.832750   17.961555    ( 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  20:45:20  -4.64   +inf  -230.268205    3      1      
iter:   2  20:49:57  -5.54  -3.71  -230.267218    3      1      
iter:   3  20:54:34  -6.23  -3.79  -230.266843    3      1      
iter:   4  20:59:10  -5.73  -4.07  -230.265633    3      1      
iter:   5  21:03:46  -5.93  -4.17  -230.265841    3      1      
iter:   6  21:08:22  -6.67  -4.53  -230.265831    2      1      
iter:   7  21:12:59  -6.99  -4.53  -230.265762    2      1      
iter:   8  21:17:35  -6.76  -4.64  -230.265713    2      1      
iter:   9  21:22:10  -7.16  -4.66  -230.265713    2      1      
iter:  10  21:26:45  -7.19  -4.68  -230.265722    2      1      
iter:  11  21:31:13  -7.59  -4.87  -230.265707    2      1      

Converged after 11 iterations.

Dipole moment: (-3.476275, -4.824269, -0.557610) |e|*Ang

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

Kinetic:       -356.701194
Potential:     +256.083900
External:        +0.000000
XC:            -111.282460
Entropy (-ST):   -2.033501
Local:          -17.349202
--------------------------
Free energy:   -231.282457
Extrapolated:  -230.265707

Fermi level: -5.99842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36342    0.21659
  0   297     -6.35024    0.21582
  0   298     -6.31425    0.21316
  0   299     -6.29169    0.21099

  1   296     -6.05080    0.27912
  1   297     -6.02441    0.25093
  1   298     -5.99893    0.22278
  1   299     -5.93517    0.15419



Forces in eV/Ang:
  0 Pt    0.02739   -0.01739   -0.07604
  1 Pt    0.02278   -0.00233   -0.17995
  2 Pt   -0.02158    0.00030   -0.07330
  3 Pt    0.00462   -0.01970   -0.08352
  4 Pt   -0.00066   -0.03464   -0.07227
  5 Pt    0.02624    0.00052   -0.10050
  6 Pt    0.02478    0.00335   -0.07329
  7 Pt    0.00339    0.02075   -0.07420
  8 Pt   -0.00320   -0.00070   -0.08595
  9 Pt   -0.07485   -0.00728    0.02124
 10 Pt   -0.02183    0.03133    0.12673
 11 Pt    0.00608    0.02601    0.16627
 12 Pt    0.00762    0.06864    0.00670
 13 Pt   -0.01857    0.03294    0.15439
 14 Pt   -0.08008   -0.02722    0.09142
 15 Pt   -0.03546    0.01063    0.01074
 16 Pt   -0.07551   -0.00478    0.01977
 17 Pt    0.03825    0.02723    0.00566
 18 Pt    0.01793   -0.01536   -0.02785
 19 Pt   -0.00231   -0.00531    0.00751
 20 Pt    0.00312    0.00314    0.03290
 21 Pt    0.00046    0.00362    0.00514
 22 Pt   -0.00039   -0.00596    0.01270
 23 Pt   -0.00445   -0.01968    0.03407
 24 Pt   -0.00389   -0.00113    0.00252
 25 Pt    0.00476    0.00341    0.03008
 26 Pt   -0.00169    0.00569   -0.00064
 27 Pt    0.01898   -0.01575   -0.00629
 28 Pt   -0.00497   -0.00796    0.04175
 29 Pt   -0.01025    0.00565    0.03468
 30 Pt    0.01099    0.00153   -0.00988
 31 Pt    0.02133    0.00281    0.04706
 32 Pt   -0.01611    0.00919    0.01393
 33 Pt    0.00666   -0.00978    0.01022
 34 Pt    0.00772   -0.00109    0.03619
 35 Pt   -0.00711    0.00097    0.00513
 36 N     0.03750   -0.01968   -0.04950
 37 O    -0.02117    0.01067    0.07184
 38 C    -0.00373   -0.01389   -0.02210
 39 N     0.00050    0.00030   -0.01080

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      7.149764    2.526550   19.034456    ( 0.0000,  0.0000,  0.0000)
  37 O      5.887124    3.444390   20.876969    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462547    3.023538   19.920382    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165686    0.833164   17.961390    ( 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  21:54:52  -3.73   +inf  -230.297667    4      1      
iter:   2  21:59:29  -4.25  -2.98  -230.289851    3      1      
iter:   3  22:04:06  -5.02  -3.00  -230.272000    3      1      
iter:   4  22:08:43  -4.97  -3.57  -230.267246    3      1      
iter:   5  22:13:20  -4.98  -3.69  -230.266685    3      1      
iter:   6  22:17:57  -5.49  -3.90  -230.266094    3      1      
iter:   7  22:22:34  -5.61  -3.94  -230.265143    3      1      
iter:   8  22:27:10  -5.98  -4.19  -230.264979    3      1      
iter:   9  22:31:46  -6.29  -4.21  -230.265070    2      1      
iter:  10  22:36:23  -6.40  -4.24  -230.265036    2      1      
iter:  11  22:40:59  -6.65  -4.35  -230.265015    2      1      
iter:  12  22:45:35  -6.81  -4.49  -230.264918    2      1      
iter:  13  22:50:11  -6.96  -4.58  -230.264868    2      1      
iter:  14  22:54:47  -7.15  -4.66  -230.264875    2      1      
iter:  15  22:59:23  -7.12  -4.71  -230.264928    2      1      
iter:  16  23:03:57  -7.72  -4.79  -230.264905    2      1      

Converged after 16 iterations.

Dipole moment: (-3.474308, -4.821995, -0.562701) |e|*Ang

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

Kinetic:       -357.297511
Potential:     +256.541423
External:        +0.000000
XC:            -111.133878
Entropy (-ST):   -2.033543
Local:          -17.358168
--------------------------
Free energy:   -231.281676
Extrapolated:  -230.264905

Fermi level: -6.00332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36826    0.21659
  0   297     -6.35525    0.21583
  0   298     -6.31915    0.21316
  0   299     -6.29664    0.21099

  1   296     -6.05570    0.27913
  1   297     -6.02930    0.25093
  1   298     -6.00382    0.22278
  1   299     -5.94018    0.15430



Forces in eV/Ang:
  0 Pt    0.02758   -0.01748   -0.07699
  1 Pt    0.02262   -0.00262   -0.18069
  2 Pt   -0.02168   -0.00001   -0.07397
  3 Pt    0.00443   -0.01965   -0.08451
  4 Pt   -0.00067   -0.03458   -0.07272
  5 Pt    0.02644    0.00073   -0.10129
  6 Pt    0.02475    0.00348   -0.07425
  7 Pt    0.00365    0.02099   -0.07486
  8 Pt   -0.00341   -0.00056   -0.08694
  9 Pt   -0.07454   -0.00777    0.02039
 10 Pt   -0.02204    0.03106    0.12603
 11 Pt    0.00595    0.02578    0.16539
 12 Pt    0.00796    0.06859    0.00609
 13 Pt   -0.01867    0.03323    0.15353
 14 Pt   -0.08026   -0.02693    0.09027
 15 Pt   -0.03510    0.01069    0.01033
 16 Pt   -0.07566   -0.00447    0.01881
 17 Pt    0.03801    0.02747    0.00493
 18 Pt    0.01847   -0.01587   -0.02903
 19 Pt   -0.00234   -0.00563    0.00636
 20 Pt    0.00311    0.00323    0.03181
 21 Pt    0.00065    0.00409    0.00454
 22 Pt   -0.00028   -0.00495    0.01189
 23 Pt   -0.00469   -0.01919    0.03406
 24 Pt   -0.00338   -0.00176    0.00163
 25 Pt    0.00462    0.00269    0.02935
 26 Pt   -0.00201    0.00541   -0.00182
 27 Pt    0.01854   -0.01519   -0.01025
 28 Pt   -0.00213   -0.00675    0.04057
 29 Pt   -0.01319    0.00760    0.03467
 30 Pt    0.00898    0.00165   -0.01262
 31 Pt    0.02289    0.00397    0.04457
 32 Pt   -0.01535    0.01054    0.00779
 33 Pt    0.00621   -0.00897    0.00536
 34 Pt    0.00920   -0.00228    0.03410
 35 Pt   -0.00799   -0.00042    0.00370
 36 N    -0.07097    0.07446    0.09219
 37 O     0.16673   -0.12379   -0.25731
 38 C    -0.08250    0.03415    0.12756
 39 N     0.00159   -0.00736   -0.00642

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      7.149495    2.527519   19.034848    ( 0.0000,  0.0000,  0.0000)
  37 O      5.888426    3.444374   20.874775    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462736    3.023208   19.919393    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165718    0.832964   17.961418    ( 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  23:13:52  -4.23   +inf  -230.299781    3      1      
iter:   2  23:18:29  -4.10  -2.87  -230.294833    3      1      
iter:   3  23:23:07  -5.02  -2.90  -230.265383    3      1      
iter:   4  23:27:45  -5.71  -3.92  -230.265658    3      1      
iter:   5  23:32:22  -5.53  -4.07  -230.265712    3      1      
iter:   6  23:36:57  -6.03  -4.24  -230.265282    2      1      
iter:   7  23:41:33  -6.54  -4.41  -230.265416    2      1      
iter:   8  23:46:10  -6.84  -4.55  -230.265497    2      1      
iter:   9  23:50:45  -7.32  -4.59  -230.265529    2      1      
iter:  10  23:55:20  -7.42  -4.60  -230.265544    2      1      

Converged after 10 iterations.

Dipole moment: (-3.475317, -4.822847, -0.564071) |e|*Ang

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

Kinetic:       -356.531943
Potential:     +255.826023
External:        +0.000000
XC:            -111.243526
Entropy (-ST):   -2.033377
Local:          -17.299408
--------------------------
Free energy:   -231.282232
Extrapolated:  -230.265544

Fermi level: -6.00378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36886    0.21660
  0   297     -6.35556    0.21582
  0   298     -6.31970    0.21317
  0   299     -6.29702    0.21098

  1   296     -6.05610    0.27907
  1   297     -6.02978    0.25095
  1   298     -6.00429    0.22280
  1   299     -5.94047    0.15415



Forces in eV/Ang:
  0 Pt    0.02760   -0.01760   -0.07480
  1 Pt    0.02277   -0.00305   -0.17780
  2 Pt   -0.02146   -0.00084   -0.07172
  3 Pt    0.00432   -0.01939   -0.08248
  4 Pt   -0.00124   -0.03443   -0.07025
  5 Pt    0.02711    0.00069   -0.09844
  6 Pt    0.02423    0.00365   -0.07224
  7 Pt    0.00352    0.02155   -0.07257
  8 Pt   -0.00279   -0.00054   -0.08506
  9 Pt   -0.07428   -0.00784    0.02213
 10 Pt   -0.02205    0.03111    0.12813
 11 Pt    0.00587    0.02572    0.16736
 12 Pt    0.00794    0.06877    0.00783
 13 Pt   -0.01876    0.03321    0.15579
 14 Pt   -0.08028   -0.02688    0.09198
 15 Pt   -0.03540    0.01052    0.01196
 16 Pt   -0.07553   -0.00448    0.02066
 17 Pt    0.03822    0.02740    0.00622
 18 Pt    0.01693   -0.01522   -0.02598
 19 Pt   -0.00231   -0.00581    0.00656
 20 Pt    0.00403    0.00357    0.03289
 21 Pt    0.00031    0.00386    0.00560
 22 Pt    0.00011   -0.00533    0.01257
 23 Pt   -0.00468   -0.02027    0.03532
 24 Pt   -0.00337   -0.00111    0.00233
 25 Pt    0.00483    0.00266    0.03003
 26 Pt   -0.00228    0.00549   -0.00114
 27 Pt    0.01835   -0.01475   -0.01252
 28 Pt   -0.00289   -0.00580    0.03650
 29 Pt   -0.01221    0.00608    0.02873
 30 Pt    0.00925    0.00086   -0.01622
 31 Pt    0.01852    0.00026    0.03347
 32 Pt   -0.01503    0.00987    0.00654
 33 Pt    0.00572   -0.00836    0.00298
 34 Pt    0.00690    0.00206    0.01944
 35 Pt   -0.00567    0.00064   -0.00419
 36 N     0.02069   -0.00519   -0.00288
 37 O     0.14016   -0.08501   -0.22664
 38 C    -0.13174    0.07835    0.17970
 39 N     0.00085   -0.01194   -0.00848

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      7.148763    2.528366   19.035807    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890164    3.443199   20.872181    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462792    3.022266   19.918933    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165744    0.832611   17.961411    ( 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  00:14:03  -4.09   +inf  -230.275365    4      1      
iter:   2  00:18:39  -4.58  -3.12  -230.272712    3      1      
iter:   3  00:23:15  -5.18  -3.16  -230.266607    3      1      
iter:   4  00:27:52  -5.27  -3.59  -230.266657    3      1      
iter:   5  00:32:28  -5.10  -3.81  -230.265443    3      1      
iter:   6  00:37:05  -5.89  -4.16  -230.265358    2      1      
iter:   7  00:41:41  -6.04  -4.22  -230.265471    2      1      
iter:   8  00:46:17  -6.36  -4.44  -230.265547    2      1      
iter:   9  00:50:54  -6.63  -4.46  -230.265630    2      1      
iter:  10  00:55:30  -6.82  -4.58  -230.265571    2      1      
iter:  11  01:00:06  -7.05  -4.64  -230.265504    2      1      
iter:  12  01:04:42  -7.46  -4.74  -230.265493    2      1      

Converged after 12 iterations.

Dipole moment: (-3.477017, -4.824648, -0.563332) |e|*Ang

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

Kinetic:       -356.278503
Potential:     +255.663656
External:        +0.000000
XC:            -111.340373
Entropy (-ST):   -2.033568
Local:          -17.293489
--------------------------
Free energy:   -231.282277
Extrapolated:  -230.265493

Fermi level: -6.00372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36873    0.21659
  0   297     -6.35539    0.21581
  0   298     -6.31955    0.21316
  0   299     -6.29688    0.21097

  1   296     -6.05611    0.27914
  1   297     -6.02972    0.25096
  1   298     -6.00423    0.22279
  1   299     -5.94043    0.15416



Forces in eV/Ang:
  0 Pt    0.02761   -0.01764   -0.07854
  1 Pt    0.02279   -0.00300   -0.18191
  2 Pt   -0.02154   -0.00055   -0.07564
  3 Pt    0.00438   -0.01955   -0.08623
  4 Pt   -0.00094   -0.03449   -0.07414
  5 Pt    0.02679    0.00075   -0.10224
  6 Pt    0.02444    0.00367   -0.07614
  7 Pt    0.00359    0.02134   -0.07633
  8 Pt   -0.00304   -0.00051   -0.08882
  9 Pt   -0.07439   -0.00785    0.02299
 10 Pt   -0.02179    0.03121    0.12868
 11 Pt    0.00575    0.02615    0.16791
 12 Pt    0.00818    0.06858    0.00846
 13 Pt   -0.01852    0.03308    0.15608
 14 Pt   -0.08078   -0.02705    0.09257
 15 Pt   -0.03507    0.01044    0.01265
 16 Pt   -0.07560   -0.00469    0.02138
 17 Pt    0.03801    0.02760    0.00695
 18 Pt    0.01768   -0.01583   -0.02660
 19 Pt   -0.00293   -0.00597    0.00643
 20 Pt    0.00375    0.00311    0.03099
 21 Pt    0.00068    0.00406    0.00617
 22 Pt   -0.00041   -0.00466    0.01245
 23 Pt   -0.00464   -0.01940    0.03409
 24 Pt   -0.00302   -0.00156    0.00285
 25 Pt    0.00451    0.00304    0.03050
 26 Pt   -0.00241    0.00523   -0.00146
 27 Pt    0.01910   -0.01578   -0.00506
 28 Pt   -0.00678   -0.00810    0.04074
 29 Pt   -0.00879    0.00313    0.03329
 30 Pt    0.00915    0.00164   -0.00885
 31 Pt    0.01724    0.00069    0.04050
 32 Pt   -0.01164    0.00905    0.02703
 33 Pt    0.00592   -0.00850    0.01057
 34 Pt    0.00619    0.00342    0.02725
 35 Pt   -0.00535    0.00009    0.00308
 36 N     0.12644   -0.09019   -0.16155
 37 O     0.01909   -0.01631   -0.02007
 38 C    -0.10845    0.05827    0.13758
 39 N    -0.00060   -0.00703   -0.00396

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      7.148671    2.528337   19.035932    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891323    3.441083   20.871398    ( 0.0000,  0.0000,  0.0000)
  38 C      6.463115    3.020350   19.918339    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165745    0.832254   17.961474    ( 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  01:19:04  -4.50   +inf  -230.267284    3      1      
iter:   2  01:23:40  -5.09  -3.37  -230.267571    3      1      
iter:   3  01:28:16  -5.92  -3.44  -230.265064    3      1      
iter:   4  01:32:52  -5.79  -4.01  -230.265304    3      1      
iter:   5  01:37:29  -6.01  -4.23  -230.264985    3      1      
iter:   6  01:42:05  -6.45  -4.44  -230.264950    2      1      
iter:   7  01:46:41  -6.52  -4.48  -230.265181    3      1      
iter:   8  01:51:18  -7.13  -4.67  -230.265183    2      1      
iter:   9  01:55:55  -7.00  -4.68  -230.265191    2      1      
iter:  10  02:00:32  -7.45  -4.81  -230.265171    2      1      

Converged after 10 iterations.

Dipole moment: (-3.477834, -4.826217, -0.563317) |e|*Ang

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

Kinetic:       -356.103816
Potential:     +255.552737
External:        +0.000000
XC:            -111.384870
Entropy (-ST):   -2.033465
Local:          -17.312491
--------------------------
Free energy:   -231.281903
Extrapolated:  -230.265171

Fermi level: -6.00370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36871    0.21659
  0   297     -6.35550    0.21582
  0   298     -6.31954    0.21316
  0   299     -6.29696    0.21099

  1   296     -6.05604    0.27908
  1   297     -6.02971    0.25095
  1   298     -6.00424    0.22281
  1   299     -5.94046    0.15420



Forces in eV/Ang:
  0 Pt    0.02746   -0.01773   -0.07744
  1 Pt    0.02257   -0.00300   -0.18100
  2 Pt   -0.02124   -0.00071   -0.07480
  3 Pt    0.00426   -0.01940   -0.08507
  4 Pt   -0.00099   -0.03424   -0.07354
  5 Pt    0.02692    0.00072   -0.10204
  6 Pt    0.02446    0.00376   -0.07465
  7 Pt    0.00344    0.02135   -0.07561
  8 Pt   -0.00289   -0.00069   -0.08780
  9 Pt   -0.07470   -0.00799    0.02213
 10 Pt   -0.02257    0.03062    0.12751
 11 Pt    0.00669    0.02468    0.16672
 12 Pt    0.00734    0.06953    0.00774
 13 Pt   -0.01912    0.03396    0.15471
 14 Pt   -0.07922   -0.02676    0.09142
 15 Pt   -0.03588    0.01063    0.01188
 16 Pt   -0.07582   -0.00406    0.02020
 17 Pt    0.03895    0.02684    0.00630
 18 Pt    0.01840   -0.01620   -0.02726
 19 Pt   -0.00352   -0.00529    0.00583
 20 Pt    0.00350    0.00262    0.03178
 21 Pt    0.00168    0.00432    0.00439
 22 Pt   -0.00175   -0.00393    0.01133
 23 Pt   -0.00434   -0.01918    0.03393
 24 Pt   -0.00269   -0.00257    0.00128
 25 Pt    0.00353    0.00333    0.02892
 26 Pt   -0.00172    0.00498   -0.00237
 27 Pt    0.01853   -0.01530   -0.00870
 28 Pt   -0.00656   -0.00806    0.03921
 29 Pt   -0.00861    0.00420    0.03151
 30 Pt    0.00922    0.00141   -0.01214
 31 Pt    0.01896   -0.00207    0.04265
 32 Pt   -0.01103    0.00798    0.02464
 33 Pt    0.00656   -0.00882    0.00702
 34 Pt    0.00653    0.00128    0.02807
 35 Pt   -0.00620   -0.00026    0.00105
 36 N     0.17291   -0.13550   -0.24877
 37 O    -0.03648   -0.00257    0.07259
 38 C    -0.12708    0.06378    0.16190
 39 N    -0.00026   -0.00404   -0.00607

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      7.149246    2.527401   19.034848    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891602    3.438763   20.872752    ( 0.0000,  0.0000,  0.0000)
  38 C      6.462777    3.018426   19.918412    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165758    0.831911   17.961483    ( 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  02:46:45  -4.52   +inf  -230.266767    3      1      
iter:   2  02:51:22  -5.54  -3.91  -230.266271    3      1      
iter:   3  02:56:00  -6.00  -4.03  -230.265833    3      1      
iter:   4  03:00:36  -6.25  -4.12  -230.265658    3      1      
iter:   5  03:05:14  -6.39  -4.42  -230.265768    2      1      
iter:   6  03:09:50  -6.76  -4.57  -230.265696    2      1      
iter:   7  03:14:27  -6.92  -4.59  -230.265525    2      1      
iter:   8  03:19:03  -7.09  -4.68  -230.265531    2      1      
iter:   9  03:23:40  -7.29  -4.69  -230.265528    2      1      
iter:  10  03:28:16  -7.35  -4.69  -230.265548    2      1      
iter:  11  03:32:52  -7.68  -4.92  -230.265520    2      1      

Converged after 11 iterations.

Dipole moment: (-3.478338, -4.828276, -0.563003) |e|*Ang

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

Kinetic:       -356.565905
Potential:     +255.987583
External:        +0.000000
XC:            -111.329111
Entropy (-ST):   -2.033480
Local:          -17.341347
--------------------------
Free energy:   -231.282260
Extrapolated:  -230.265520

Fermi level: -6.00340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36842    0.21659
  0   297     -6.35517    0.21582
  0   298     -6.31923    0.21316
  0   299     -6.29664    0.21098

  1   296     -6.05576    0.27911
  1   297     -6.02940    0.25095
  1   298     -6.00391    0.22279
  1   299     -5.94018    0.15423



Forces in eV/Ang:
  0 Pt    0.02742   -0.01804   -0.07715
  1 Pt    0.02232   -0.00267   -0.18099
  2 Pt   -0.02118   -0.00115   -0.07421
  3 Pt    0.00453   -0.01917   -0.08468
  4 Pt   -0.00139   -0.03415   -0.07250
  5 Pt    0.02711    0.00067   -0.10086
  6 Pt    0.02424    0.00382   -0.07477
  7 Pt    0.00316    0.02155   -0.07487
  8 Pt   -0.00237   -0.00060   -0.08736
  9 Pt   -0.07499   -0.00760    0.02190
 10 Pt   -0.02189    0.03103    0.12780
 11 Pt    0.00623    0.02546    0.16697
 12 Pt    0.00769    0.06926    0.00732
 13 Pt   -0.01887    0.03352    0.15543
 14 Pt   -0.07992   -0.02694    0.09162
 15 Pt   -0.03571    0.01032    0.01155
 16 Pt   -0.07570   -0.00461    0.02046
 17 Pt    0.03867    0.02709    0.00584
 18 Pt    0.01918   -0.01662   -0.02916
 19 Pt   -0.00312   -0.00573    0.00664
 20 Pt    0.00264    0.00263    0.03079
 21 Pt    0.00123    0.00408    0.00497
 22 Pt   -0.00088   -0.00463    0.01143
 23 Pt   -0.00471   -0.01896    0.03391
 24 Pt   -0.00291   -0.00186    0.00209
 25 Pt    0.00402    0.00361    0.02976
 26 Pt   -0.00195    0.00541   -0.00177
 27 Pt    0.01966   -0.01727   -0.00314
 28 Pt   -0.01020   -0.01098    0.04243
 29 Pt   -0.00597    0.00222    0.03525
 30 Pt    0.01080    0.00235   -0.00627
 31 Pt    0.02097   -0.00081    0.05204
 32 Pt   -0.01206    0.00880    0.01732
 33 Pt    0.00662   -0.00929    0.01374
 34 Pt    0.00795   -0.00038    0.04061
 35 Pt   -0.00745   -0.00027    0.01006
 36 N     0.11521   -0.09609   -0.21279
 37 O    -0.02591   -0.02408    0.04542
 38 C    -0.10390    0.05532    0.13930
 39 N     0.00039    0.00224   -0.00851

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      7.148789    2.526133   19.033269    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890959    3.435580   20.876673    ( 0.0000,  0.0000,  0.0000)
  38 C      6.461854    3.016880   19.920194    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165776    0.831889   17.961329    ( 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  04:10:31  -3.98   +inf  -230.278321    3      1      
iter:   2  04:15:09  -4.58  -3.18  -230.276070    3      1      
iter:   3  04:19:46  -5.36  -3.20  -230.268366    2      1      
iter:   4  04:24:22  -5.46  -3.82  -230.266535    3      1      
iter:   5  04:28:59  -5.48  -3.95  -230.266585    3      1      
iter:   6  04:33:35  -6.01  -4.19  -230.266414    3      1      
iter:   7  04:38:11  -6.13  -4.24  -230.265933    3      1      
iter:   8  04:42:47  -6.32  -4.44  -230.265820    2      1      
iter:   9  04:47:23  -6.66  -4.44  -230.265911    2      1      
iter:  10  04:52:00  -6.85  -4.52  -230.265875    2      1      
iter:  11  04:56:35  -7.21  -4.62  -230.265887    2      1      
iter:  12  05:01:11  -7.59  -4.80  -230.265858    2      1      

Converged after 12 iterations.

Dipole moment: (-3.478008, -4.828281, -0.559958) |e|*Ang

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

Kinetic:       -356.932259
Potential:     +256.285741
External:        +0.000000
XC:            -111.247904
Entropy (-ST):   -2.033484
Local:          -17.354695
--------------------------
Free energy:   -231.282600
Extrapolated:  -230.265858

Fermi level: -6.00064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36559    0.21659
  0   297     -6.35243    0.21582
  0   298     -6.31640    0.21316
  0   299     -6.29392    0.21099

  1   296     -6.05305    0.27917
  1   297     -6.02664    0.25095
  1   298     -6.00114    0.22278
  1   299     -5.93745    0.15426



Forces in eV/Ang:
  0 Pt    0.02752   -0.01778   -0.07668
  1 Pt    0.02258   -0.00260   -0.18064
  2 Pt   -0.02157   -0.00057   -0.07390
  3 Pt    0.00449   -0.01946   -0.08423
  4 Pt   -0.00099   -0.03452   -0.07230
  5 Pt    0.02673    0.00071   -0.10086
  6 Pt    0.02441    0.00373   -0.07405
  7 Pt    0.00354    0.02129   -0.07451
  8 Pt   -0.00294   -0.00049   -0.08689
  9 Pt   -0.07471   -0.00778    0.02000
 10 Pt   -0.02178    0.03109    0.12594
 11 Pt    0.00602    0.02567    0.16539
 12 Pt    0.00794    0.06889    0.00565
 13 Pt   -0.01871    0.03347    0.15406
 14 Pt   -0.08024   -0.02685    0.09027
 15 Pt   -0.03520    0.01029    0.00993
 16 Pt   -0.07575   -0.00469    0.01887
 17 Pt    0.03818    0.02731    0.00425
 18 Pt    0.01894   -0.01627   -0.02905
 19 Pt   -0.00246   -0.00573    0.00757
 20 Pt    0.00240    0.00291    0.03159
 21 Pt    0.00057    0.00392    0.00546
 22 Pt   -0.00004   -0.00535    0.01207
 23 Pt   -0.00491   -0.01942    0.03473
 24 Pt   -0.00345   -0.00116    0.00287
 25 Pt    0.00460    0.00332    0.03028
 26 Pt   -0.00195    0.00561   -0.00095
 27 Pt    0.02005   -0.01746   -0.00532
 28 Pt   -0.01099   -0.01209    0.03993
 29 Pt   -0.00520    0.00115    0.03243
 30 Pt    0.01140    0.00234   -0.00802
 31 Pt    0.02191    0.00050    0.05005
 32 Pt   -0.01677    0.01015    0.00117
 33 Pt    0.00646   -0.00947    0.01184
 34 Pt    0.00894   -0.00136    0.04065
 35 Pt   -0.00791    0.00024    0.00927
 36 N     0.00150   -0.00779   -0.04471
 37 O     0.02533   -0.07492   -0.02530
 38 C    -0.03644   -0.00076    0.05471
 39 N     0.00083    0.00648   -0.01416

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      7.148520    2.526128   19.032715    ( 0.0000,  0.0000,  0.0000)
  37 O      5.890981    3.435519   20.876983    ( 0.0000,  0.0000,  0.0000)
  38 C      6.461784    3.017082   19.920521    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165785    0.832020   17.961145    ( 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  05:34:03  -5.36   +inf  -230.268572    3      1      
iter:   2  05:38:40  -5.38  -3.51  -230.267457    2      1      
iter:   3  05:43:16  -6.29  -3.56  -230.266118    2      1      
iter:   4  05:47:53  -6.82  -4.40  -230.265895    2      1      
iter:   5  05:52:30  -6.75  -4.64  -230.265949    2      1      
iter:   6  05:57:06  -7.13  -4.86  -230.265917    2      1      
iter:   7  06:01:41  -7.51  -4.96  -230.265854    2      1      

Converged after 7 iterations.

Dipole moment: (-3.477974, -4.827603, -0.558803) |e|*Ang

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

Kinetic:       -356.754198
Potential:     +256.095948
External:        +0.000000
XC:            -111.257549
Entropy (-ST):   -2.033487
Local:          -17.333312
--------------------------
Free energy:   -231.282597
Extrapolated:  -230.265854

Fermi level: -5.99970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36468    0.21659
  0   297     -6.35146    0.21582
  0   298     -6.31552    0.21316
  0   299     -6.29290    0.21098

  1   296     -6.05209    0.27914
  1   297     -6.02569    0.25095
  1   298     -6.00018    0.22276
  1   299     -5.93653    0.15428



Forces in eV/Ang:
  0 Pt    0.02770   -0.01760   -0.07783
  1 Pt    0.02297   -0.00286   -0.18176
  2 Pt   -0.02194   -0.00016   -0.07504
  3 Pt    0.00441   -0.01980   -0.08552
  4 Pt   -0.00058   -0.03493   -0.07364
  5 Pt    0.02637    0.00077   -0.10194
  6 Pt    0.02453    0.00377   -0.07527
  7 Pt    0.00401    0.02124   -0.07587
  8 Pt   -0.00352   -0.00022   -0.08810
  9 Pt   -0.07429   -0.00801    0.02149
 10 Pt   -0.02149    0.03110    0.12745
 11 Pt    0.00542    0.02626    0.16709
 12 Pt    0.00837    0.06817    0.00717
 13 Pt   -0.01835    0.03289    0.15550
 14 Pt   -0.08114   -0.02702    0.09174
 15 Pt   -0.03470    0.01048    0.01136
 16 Pt   -0.07556   -0.00462    0.02020
 17 Pt    0.03751    0.02809    0.00570
 18 Pt    0.01775   -0.01576   -0.02899
 19 Pt   -0.00198   -0.00614    0.00617
 20 Pt    0.00271    0.00283    0.02985
 21 Pt   -0.00013    0.00391    0.00507
 22 Pt    0.00083   -0.00567    0.01148
 23 Pt   -0.00496   -0.01989    0.03407
 24 Pt   -0.00382   -0.00032    0.00212
 25 Pt    0.00522    0.00296    0.02972
 26 Pt   -0.00220    0.00573   -0.00214
 27 Pt    0.01922   -0.01640   -0.00442
 28 Pt   -0.01022   -0.01055    0.03906
 29 Pt   -0.00500    0.00147    0.03234
 30 Pt    0.01063    0.00169   -0.00814
 31 Pt    0.01956   -0.00154    0.04551
 32 Pt   -0.01689    0.00741   -0.00257
 33 Pt    0.00593   -0.00866    0.01136
 34 Pt    0.00711    0.00175    0.03244
 35 Pt   -0.00571    0.00083    0.00485
 36 N     0.00280    0.01071    0.00094
 37 O     0.03428   -0.02953   -0.06483
 38 C    -0.01810    0.02156    0.01996
 39 N     0.00121    0.00925   -0.00906

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      7.141618    2.524971   19.019854    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891980    3.427905   20.886754    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460272    3.017317   19.928448    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166035    0.834677   17.957020    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.468311   8.468311  26.914347
  Angles:   90.000000  90.000000  60.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:49  -2.95   +inf  -230.280166    4      1      
iter:   2  06:25:26  -3.85  -3.11  -230.274371    3      1      
iter:   3  06:30:02  -4.51  -3.11  -230.266105    3      1      
iter:   4  06:34:39  -4.66  -3.44  -230.260707    3      1      
iter:   5  06:39:15  -4.54  -3.55  -230.258834    3      1      
iter:   6  06:43:50  -5.52  -3.78  -230.258891    2      1      
iter:   7  06:48:26  -4.99  -3.77  -230.257920    3      1      
iter:   8  06:53:01  -5.48  -3.80  -230.257541    2      1      
iter:   9  06:57:36  -5.58  -3.76  -230.257230    2      1      
iter:  10  07:02:11  -5.49  -3.75  -230.256932    2      1      
iter:  11  07:06:46  -5.67  -3.89  -230.257317    3      1      
iter:  12  07:11:21  -5.82  -4.08  -230.257247    3      1      
iter:  13  07:15:56  -6.35  -4.19  -230.257074    2      1      
iter:  14  07:20:32  -5.99  -4.24  -230.257001    2      1      
iter:  15  07:25:06  -6.15  -4.31  -230.257052    2      1      
iter:  16  07:29:41  -7.03  -4.44  -230.257015    2      1      
iter:  17  07:34:17  -7.20  -4.52  -230.257019    2      1      
iter:  18  07:38:51  -7.11  -4.68  -230.256967    2      1      
iter:  19  07:43:27  -7.63  -4.78  -230.256961    2      1      

Converged after 19 iterations.

Dipole moment: (-3.471819, -4.816905, -0.530169) |e|*Ang

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

Kinetic:       -357.042795
Potential:     +256.287180
External:        +0.000000
XC:            -111.142618
Entropy (-ST):   -2.033772
Local:          -17.341842
--------------------------
Free energy:   -231.273847
Extrapolated:  -230.256961

Fermi level: -5.97317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.33834    0.21660
  0   297     -6.32507    0.21583
  0   298     -6.28937    0.21320
  0   299     -6.26575    0.21091

  1   296     -6.02549    0.27907
  1   297     -5.99922    0.25101
  1   298     -5.97334    0.22242
  1   299     -5.91075    0.15504



Forces in eV/Ang:
  0 Pt    0.02752   -0.01763   -0.07614
  1 Pt    0.02319   -0.00291   -0.17942
  2 Pt   -0.02170   -0.00043   -0.07365
  3 Pt    0.00470   -0.01953   -0.08387
  4 Pt   -0.00111   -0.03463   -0.07220
  5 Pt    0.02654    0.00040   -0.09997
  6 Pt    0.02482    0.00366   -0.07335
  7 Pt    0.00334    0.02146   -0.07375
  8 Pt   -0.00291   -0.00006   -0.08634
  9 Pt   -0.07462   -0.00810    0.02179
 10 Pt   -0.02126    0.03151    0.12770
 11 Pt    0.00632    0.02579    0.16753
 12 Pt    0.00798    0.06853    0.00785
 13 Pt   -0.01881    0.03334    0.15575
 14 Pt   -0.08052   -0.02722    0.09239
 15 Pt   -0.03490    0.01118    0.01343
 16 Pt   -0.07581   -0.00526    0.02078
 17 Pt    0.03776    0.02759    0.00627
 18 Pt    0.01749   -0.01520   -0.02604
 19 Pt   -0.00251   -0.00626    0.00530
 20 Pt    0.00229    0.00126    0.02686
 21 Pt    0.00011    0.00400    0.00670
 22 Pt    0.00050   -0.00412    0.01287
 23 Pt   -0.00367   -0.01760    0.03329
 24 Pt   -0.00296   -0.00153    0.00306
 25 Pt    0.00490    0.00180    0.03048
 26 Pt   -0.00276    0.00537   -0.00169
 27 Pt    0.02287   -0.02095   -0.00846
 28 Pt   -0.02474   -0.02092    0.03259
 29 Pt    0.00915   -0.01438    0.02121
 30 Pt    0.01367    0.00180   -0.01059
 31 Pt    0.01641    0.05156    0.01939
 32 Pt   -0.04295    0.02365   -0.15050
 33 Pt    0.00565   -0.00826    0.00865
 34 Pt    0.00678    0.00503    0.03335
 35 Pt   -0.00393    0.00413    0.00622
 36 N    -0.43880    0.35347    1.03418
 37 O     0.03586   -0.00435    0.07343
 38 C     0.47735   -0.38956   -0.87097
 39 N     0.01035   -0.03226    0.06254

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      7.147341    2.525971   19.030805    ( 0.0000,  0.0000,  0.0000)
  37 O      5.891904    3.433606   20.878463    ( 0.0000,  0.0000,  0.0000)
  38 C      6.461630    3.016788   19.920966    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165871    0.832465   17.960312    ( 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  08:02:38  -3.10   +inf  -230.270142    4      1      
iter:   2  08:07:15  -4.05  -3.27  -230.268766    3      1      
iter:   3  08:11:51  -4.57  -3.40  -230.269812    3      1      
iter:   4  08:16:29  -4.87  -3.39  -230.268450    3      1      
iter:   5  08:21:05  -4.64  -3.60  -230.265719    3      1      
iter:   6  08:25:41  -5.40  -3.82  -230.265762    2      1      
iter:   7  08:30:17  -5.43  -3.84  -230.266004    2      1      
iter:   8  08:34:54  -5.30  -4.00  -230.266149    2      1      
iter:   9  08:39:30  -5.64  -3.97  -230.265837    2      1      
iter:  10  08:44:06  -5.88  -4.04  -230.265833    2      1      
iter:  11  08:48:43  -6.28  -4.14  -230.265743    2      1      
iter:  12  08:53:20  -6.60  -4.30  -230.265751    2      1      
iter:  13  08:57:56  -6.43  -4.36  -230.265786    2      1      
iter:  14  09:02:31  -6.60  -4.40  -230.265825    2      1      
iter:  15  09:07:07  -6.47  -4.47  -230.265816    2      1      
iter:  16  09:11:44  -7.09  -4.62  -230.265794    2      1      
iter:  17  09:16:20  -6.98  -4.61  -230.265741    2      1      
iter:  18  09:20:54  -7.70  -4.89  -230.265742    2      1      

Converged after 18 iterations.

Dipole moment: (-3.477352, -4.825753, -0.555515) |e|*Ang

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

Kinetic:       -356.759947
Potential:     +256.093884
External:        +0.000000
XC:            -111.259934
Entropy (-ST):   -2.033490
Local:          -17.323000
--------------------------
Free energy:   -231.282487
Extrapolated:  -230.265742

Fermi level: -5.99678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36178    0.21659
  0   297     -6.34863    0.21582
  0   298     -6.31264    0.21317
  0   299     -6.28992    0.21097

  1   296     -6.04916    0.27913
  1   297     -6.02278    0.25095
  1   298     -5.99721    0.22270
  1   299     -5.93374    0.15442



Forces in eV/Ang:
  0 Pt    0.02760   -0.01778   -0.07690
  1 Pt    0.02275   -0.00274   -0.18069
  2 Pt   -0.02154   -0.00060   -0.07411
  3 Pt    0.00453   -0.01951   -0.08445
  4 Pt   -0.00100   -0.03447   -0.07256
  5 Pt    0.02667    0.00078   -0.10094
  6 Pt    0.02445    0.00371   -0.07423
  7 Pt    0.00354    0.02130   -0.07475
  8 Pt   -0.00295   -0.00051   -0.08709
  9 Pt   -0.07476   -0.00783    0.02142
 10 Pt   -0.02186    0.03108    0.12663
 11 Pt    0.00615    0.02583    0.16674
 12 Pt    0.00793    0.06886    0.00697
 13 Pt   -0.01864    0.03341    0.15508
 14 Pt   -0.08040   -0.02699    0.09163
 15 Pt   -0.03518    0.01042    0.01145
 16 Pt   -0.07570   -0.00468    0.01978
 17 Pt    0.03812    0.02729    0.00558
 18 Pt    0.01813   -0.01556   -0.02911
 19 Pt   -0.00285   -0.00576    0.00527
 20 Pt    0.00230    0.00245    0.02818
 21 Pt    0.00057    0.00394    0.00415
 22 Pt   -0.00018   -0.00532    0.01099
 23 Pt   -0.00426   -0.01891    0.03225
 24 Pt   -0.00337   -0.00149    0.00131
 25 Pt    0.00462    0.00312    0.02852
 26 Pt   -0.00217    0.00519   -0.00272
 27 Pt    0.01997   -0.01821   -0.00299
 28 Pt   -0.01380   -0.01241    0.03744
 29 Pt   -0.00146    0.00015    0.03081
 30 Pt    0.01221    0.00237   -0.00775
 31 Pt    0.01985    0.00562    0.04664
 32 Pt   -0.02085    0.00909   -0.00730
 33 Pt    0.00635   -0.00902    0.01333
 34 Pt    0.00695    0.00207    0.03551
 35 Pt   -0.00630    0.00138    0.00542
 36 N    -0.04945    0.02807    0.07032
 37 O     0.02884   -0.03743   -0.05577
 38 C     0.01368   -0.03545   -0.05723
 39 N     0.00337    0.00776   -0.00809

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      7.146498    2.525703   19.029908    ( 0.0000,  0.0000,  0.0000)
  37 O      5.892666    3.432502   20.879124    ( 0.0000,  0.0000,  0.0000)
  38 C      6.461534    3.016107   19.920782    ( 0.0000,  0.0000,  0.0000)
  39 N      4.165939    0.832586   17.959853    ( 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  -5.00   +inf  -230.267042    2      1      
iter:   2  09:58:31  -5.47  -3.63  -230.266575    2      1      
iter:   3  10:03:08  -6.29  -3.65  -230.265837    2      1      
iter:   4  10:07:45  -6.41  -4.47  -230.265807    2      1      
iter:   5  10:12:22  -6.96  -4.66  -230.265745    2      1      
iter:   6  10:16:58  -7.28  -4.82  -230.265713    2      1      
iter:   7  10:21:34  -7.60  -4.92  -230.265759    2      1      

Converged after 7 iterations.

Dipole moment: (-3.476213, -4.824902, -0.555789) |e|*Ang

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

Kinetic:       -356.560488
Potential:     +255.921560
External:        +0.000000
XC:            -111.278533
Entropy (-ST):   -2.033389
Local:          -17.331605
--------------------------
Free energy:   -231.282454
Extrapolated:  -230.265759

Fermi level: -5.99671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36177    0.21660
  0   297     -6.34855    0.21582
  0   298     -6.31265    0.21317
  0   299     -6.28983    0.21097

  1   296     -6.04906    0.27909
  1   297     -6.02271    0.25094
  1   298     -5.99712    0.22267
  1   299     -5.93373    0.15446



Forces in eV/Ang:
  0 Pt    0.02763   -0.01773   -0.07676
  1 Pt    0.02281   -0.00274   -0.18036
  2 Pt   -0.02167   -0.00051   -0.07393
  3 Pt    0.00455   -0.01962   -0.08447
  4 Pt   -0.00106   -0.03462   -0.07243
  5 Pt    0.02672    0.00061   -0.10076
  6 Pt    0.02455    0.00372   -0.07412
  7 Pt    0.00350    0.02145   -0.07461
  8 Pt   -0.00301   -0.00031   -0.08705
  9 Pt   -0.07445   -0.00782    0.02140
 10 Pt   -0.02151    0.03137    0.12751
 11 Pt    0.00572    0.02591    0.16724
 12 Pt    0.00819    0.06837    0.00713
 13 Pt   -0.01876    0.03296    0.15556
 14 Pt   -0.08057   -0.02715    0.09190
 15 Pt   -0.03508    0.01059    0.01172
 16 Pt   -0.07564   -0.00457    0.02022
 17 Pt    0.03793    0.02780    0.00573
 18 Pt    0.01773   -0.01574   -0.02850
 19 Pt   -0.00207   -0.00591    0.00571
 20 Pt    0.00273    0.00269    0.02926
 21 Pt    0.00002    0.00381    0.00480
 22 Pt    0.00053   -0.00572    0.01150
 23 Pt   -0.00465   -0.01976    0.03383
 24 Pt   -0.00365   -0.00037    0.00181
 25 Pt    0.00494    0.00306    0.02938
 26 Pt   -0.00208    0.00579   -0.00250
 27 Pt    0.02065   -0.01769   -0.00736
 28 Pt   -0.01417   -0.01330    0.03641
 29 Pt   -0.00116   -0.00302    0.02717
 30 Pt    0.01202    0.00186   -0.01107
 31 Pt    0.01873    0.01083    0.03783
 32 Pt   -0.02178    0.00996   -0.03513
 33 Pt    0.00603   -0.00919    0.00992
 34 Pt    0.00712    0.00197    0.03203
 35 Pt   -0.00552    0.00177    0.00365
 36 N    -0.06667    0.03714    0.10874
 37 O     0.03731   -0.05675   -0.03045
 38 C     0.02068   -0.04833   -0.05342
 39 N     0.00452   -0.00049    0.00282

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      7.139130    2.522955   19.022268    ( 0.0000,  0.0000,  0.0000)
  37 O      5.900548    3.422037   20.885739    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460333    3.009412   19.918668    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166625    0.833220   17.956009    ( 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  10:58:33  -3.10   +inf  -230.281791    3      1      
iter:   2  11:03:10  -3.94  -3.03  -230.278823    3      1      
iter:   3  11:07:47  -4.62  -3.04  -230.266732    2      1      
iter:   4  11:12:24  -4.89  -3.61  -230.266515    3      1      
iter:   5  11:17:01  -5.01  -3.77  -230.265507    2      1      
iter:   6  11:21:37  -5.70  -3.96  -230.265322    2      1      
iter:   7  11:26:13  -5.50  -3.97  -230.265259    3      1      
iter:   8  11:30:50  -5.78  -4.12  -230.265239    2      1      
iter:   9  11:35:26  -6.12  -4.16  -230.265299    2      1      
iter:  10  11:40:04  -6.54  -4.21  -230.265293    2      1      
iter:  11  11:44:40  -6.29  -4.32  -230.265228    2      1      
iter:  12  11:49:16  -6.49  -4.35  -230.265084    2      1      
iter:  13  11:53:53  -6.73  -4.42  -230.264998    2      1      
iter:  14  11:58:30  -6.85  -4.51  -230.265042    2      1      
iter:  15  12:03:08  -7.07  -4.58  -230.265069    2      1      
iter:  16  12:07:45  -7.46  -4.70  -230.265048    2      1      

Converged after 16 iterations.

Dipole moment: (-3.474231, -4.824948, -0.557524) |e|*Ang

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

Kinetic:       -356.176478
Potential:     +255.615877
External:        +0.000000
XC:            -111.354864
Entropy (-ST):   -2.033103
Local:          -17.333032
--------------------------
Free energy:   -231.281599
Extrapolated:  -230.265048

Fermi level: -5.99812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36329    0.21660
  0   297     -6.34998    0.21582
  0   298     -6.31429    0.21319
  0   299     -6.29088    0.21093

  1   296     -6.05042    0.27905
  1   297     -6.02410    0.25093
  1   298     -5.99831    0.22243
  1   299     -5.93559    0.15492



Forces in eV/Ang:
  0 Pt    0.02749   -0.01793   -0.07626
  1 Pt    0.02306   -0.00258   -0.17978
  2 Pt   -0.02155   -0.00066   -0.07367
  3 Pt    0.00463   -0.01954   -0.08419
  4 Pt   -0.00114   -0.03443   -0.07219
  5 Pt    0.02665    0.00064   -0.09998
  6 Pt    0.02489    0.00391   -0.07381
  7 Pt    0.00328    0.02143   -0.07399
  8 Pt   -0.00295   -0.00028   -0.08670
  9 Pt   -0.07431   -0.00807    0.02205
 10 Pt   -0.02163    0.03124    0.12728
 11 Pt    0.00622    0.02585    0.16767
 12 Pt    0.00794    0.06859    0.00855
 13 Pt   -0.01871    0.03332    0.15592
 14 Pt   -0.08065   -0.02729    0.09315
 15 Pt   -0.03494    0.01072    0.01440
 16 Pt   -0.07575   -0.00431    0.02072
 17 Pt    0.03799    0.02751    0.00708
 18 Pt    0.01802   -0.01541   -0.02617
 19 Pt   -0.00371   -0.00596    0.00422
 20 Pt    0.00291    0.00271    0.02616
 21 Pt    0.00101    0.00437    0.00636
 22 Pt   -0.00040   -0.00379    0.01331
 23 Pt   -0.00419   -0.01956    0.03624
 24 Pt   -0.00254   -0.00237    0.00332
 25 Pt    0.00444    0.00253    0.02990
 26 Pt   -0.00298    0.00447   -0.00379
 27 Pt    0.02278   -0.01912   -0.00426
 28 Pt   -0.03693   -0.02669    0.03389
 29 Pt    0.02686   -0.02737    0.00953
 30 Pt    0.00963    0.00293   -0.00345
 31 Pt    0.01078    0.05092    0.02079
 32 Pt   -0.01421    0.01092   -0.14641
 33 Pt    0.00626   -0.00931    0.01656
 34 Pt    0.00583    0.00546    0.03832
 35 Pt   -0.00497   -0.00014    0.00982
 36 N     0.03400    0.03875    0.23124
 37 O     0.08885   -0.07357   -0.13216
 38 C    -0.02481    0.05535    0.09030
 39 N     0.00207   -0.00956    0.08132

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      7.140522    2.523698   19.025591    ( 0.0000,  0.0000,  0.0000)
  37 O      5.899393    3.423594   20.883747    ( 0.0000,  0.0000,  0.0000)
  38 C      6.460502    3.010697   19.919202    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166504    0.833136   17.957253    ( 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  12:45:14  -4.18   +inf  -230.279389    3      1      
iter:   2  12:49:50  -4.41  -3.04  -230.279279    2      1      
iter:   3  12:54:26  -5.34  -3.07  -230.265417    3      1      
iter:   4  12:59:02  -5.93  -4.07  -230.265651    3      1      
iter:   5  13:03:38  -5.78  -4.20  -230.265703    3      1      
iter:   6  13:08:15  -6.14  -4.29  -230.265430    2      1      
iter:   7  13:12:52  -6.47  -4.37  -230.265620    2      1      
iter:   8  13:17:29  -6.97  -4.57  -230.265648    2      1      
iter:   9  13:22:05  -7.06  -4.57  -230.265693    2      1      
iter:  10  13:26:40  -6.93  -4.62  -230.265610    2      1      
iter:  11  13:31:16  -7.14  -4.83  -230.265574    2      1      
iter:  12  13:35:50  -7.94  -4.99  -230.265564    2      1      

Converged after 12 iterations.

Dipole moment: (-3.474536, -4.823471, -0.557902) |e|*Ang

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

Kinetic:       -355.943928
Potential:     +255.402716
External:        +0.000000
XC:            -111.388329
Entropy (-ST):   -2.033272
Local:          -17.319387
--------------------------
Free energy:   -231.282200
Extrapolated:  -230.265564

Fermi level: -5.99901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36403    0.21659
  0   297     -6.35082    0.21582
  0   298     -6.31498    0.21318
  0   299     -6.29199    0.21096

  1   296     -6.05143    0.27916
  1   297     -6.02499    0.25092
  1   298     -5.99929    0.22253
  1   299     -5.93633    0.15476



Forces in eV/Ang:
  0 Pt    0.02755   -0.01756   -0.07901
  1 Pt    0.02334   -0.00263   -0.18268
  2 Pt   -0.02179    0.00004   -0.07650
  3 Pt    0.00452   -0.01989   -0.08667
  4 Pt   -0.00055   -0.03485   -0.07506
  5 Pt    0.02619    0.00059   -0.10305
  6 Pt    0.02495    0.00381   -0.07623
  7 Pt    0.00370    0.02111   -0.07681
  8 Pt   -0.00344   -0.00026   -0.08914
  9 Pt   -0.07406   -0.00825    0.02078
 10 Pt   -0.02166    0.03127    0.12607
 11 Pt    0.00573    0.02616    0.16656
 12 Pt    0.00840    0.06814    0.00703
 13 Pt   -0.01856    0.03307    0.15469
 14 Pt   -0.08116   -0.02718    0.09163
 15 Pt   -0.03453    0.01064    0.01252
 16 Pt   -0.07577   -0.00433    0.01926
 17 Pt    0.03757    0.02793    0.00564
 18 Pt    0.01716   -0.01466   -0.02681
 19 Pt   -0.00259   -0.00608    0.00468
 20 Pt    0.00188    0.00199    0.02549
 21 Pt    0.00048    0.00404    0.00541
 22 Pt   -0.00019   -0.00460    0.01152
 23 Pt   -0.00382   -0.02029    0.03458
 24 Pt   -0.00309   -0.00162    0.00198
 25 Pt    0.00435    0.00259    0.02855
 26 Pt   -0.00248    0.00552   -0.00325
 27 Pt    0.02110   -0.01888   -0.00490
 28 Pt   -0.02318   -0.01867    0.03070
 29 Pt    0.01381   -0.01223    0.01980
 30 Pt    0.01127    0.00249   -0.00833
 31 Pt    0.01726    0.03008    0.02810
 32 Pt   -0.02396    0.00800   -0.07855
 33 Pt    0.00615   -0.00871    0.01050
 34 Pt    0.00613    0.00454    0.03053
 35 Pt   -0.00510    0.00128    0.00439
 36 N     0.05225   -0.02267    0.09907
 37 O     0.00675   -0.03221   -0.04247
 38 C    -0.04025    0.03091    0.08382
 39 N     0.00662   -0.00564    0.04731

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      7.140154    2.522852   19.027878    ( 0.0000,  0.0000,  0.0000)
  37 O      5.900409    3.421110   20.883875    ( 0.0000,  0.0000,  0.0000)
  38 C      6.459736    3.009525   19.920249    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166700    0.833220   17.958036    ( 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  13:59:36  -4.37   +inf  -230.266786    3      1      
iter:   2  14:04:13  -5.22  -3.63  -230.266533    3      1      
iter:   3  14:08:50  -5.92  -3.60  -230.265991    2      1      
iter:   4  14:13:27  -5.60  -3.98  -230.265937    3      1      
iter:   5  14:18:04  -5.72  -4.14  -230.265457    3      1      
iter:   6  14:22:40  -6.36  -4.28  -230.265455    2      1      
iter:   7  14:27:16  -6.25  -4.29  -230.265759    3      1      
iter:   8  14:31:52  -6.48  -4.46  -230.265790    2      1      
iter:   9  14:36:27  -6.64  -4.48  -230.265658    2      1      
iter:  10  14:41:03  -6.85  -4.66  -230.265661    2      1      
iter:  11  14:45:37  -7.39  -4.80  -230.265668    2      1      
iter:  12  14:50:12  -7.68  -4.86  -230.265688    2      1      

Converged after 12 iterations.

Dipole moment: (-3.475306, -4.821868, -0.558715) |e|*Ang

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

Kinetic:       -355.766818
Potential:     +255.262202
External:        +0.000000
XC:            -111.433729
Entropy (-ST):   -2.033250
Local:          -17.310718
--------------------------
Free energy:   -231.282313
Extrapolated:  -230.265688

Fermi level: -5.99929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36446    0.21660
  0   297     -6.35114    0.21582
  0   298     -6.31539    0.21319
  0   299     -6.29218    0.21095

  1   296     -6.05161    0.27906
  1   297     -6.02530    0.25096
  1   298     -5.99962    0.22259
  1   299     -5.93648    0.15465



Forces in eV/Ang:
  0 Pt    0.02749   -0.01780   -0.07720
  1 Pt    0.02284   -0.00269   -0.18067
  2 Pt   -0.02130   -0.00092   -0.07439
  3 Pt    0.00445   -0.01934   -0.08497
  4 Pt   -0.00134   -0.03419   -0.07299
  5 Pt    0.02705    0.00074   -0.10106
  6 Pt    0.02461    0.00376   -0.07466
  7 Pt    0.00329    0.02144   -0.07500
  8 Pt   -0.00272   -0.00063   -0.08749
  9 Pt   -0.07453   -0.00784    0.02243
 10 Pt   -0.02171    0.03125    0.12809
 11 Pt    0.00631    0.02564    0.16803
 12 Pt    0.00767    0.06878    0.00842
 13 Pt   -0.01873    0.03340    0.15628
 14 Pt   -0.08024   -0.02716    0.09302
 15 Pt   -0.03531    0.01071    0.01371
 16 Pt   -0.07567   -0.00437    0.02092
 17 Pt    0.03823    0.02724    0.00694
 18 Pt    0.01738   -0.01479   -0.02730
 19 Pt   -0.00289   -0.00580    0.00441
 20 Pt    0.00212    0.00205    0.02618
 21 Pt    0.00089    0.00400    0.00449
 22 Pt   -0.00068   -0.00444    0.01105
 23 Pt   -0.00377   -0.02040    0.03459
 24 Pt   -0.00290   -0.00191    0.00121
 25 Pt    0.00410    0.00287    0.02826
 26 Pt   -0.00227    0.00550   -0.00361
 27 Pt    0.02100   -0.01824   -0.00488
 28 Pt   -0.01834   -0.01590    0.03549
 29 Pt    0.01101   -0.01096    0.02078
 30 Pt    0.01041    0.00268   -0.00710
 31 Pt    0.01730    0.02738    0.03006
 32 Pt   -0.02221    0.01013   -0.05062
 33 Pt    0.00636   -0.00906    0.01170
 34 Pt    0.00720    0.00291    0.03395
 35 Pt   -0.00627   -0.00014    0.00720
 36 N     0.08321   -0.05624   -0.01548
 37 O    -0.05198   -0.00625    0.11134
 38 C    -0.00492   -0.02216    0.02607
 39 N     0.00331   -0.00710    0.03951

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      7.140900    2.520638   19.029193    ( 0.0000,  0.0000,  0.0000)
  37 O      5.901473    3.417709   20.886328    ( 0.0000,  0.0000,  0.0000)
  38 C      6.458514    3.007632   19.922246    ( 0.0000,  0.0000,  0.0000)
  39 N      4.166944    0.833250   17.959395    ( 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  15:27:29  -4.08   +inf  -230.279917    3      1      
iter:   2  15:32:06  -4.44  -3.07  -230.279229    3      1      
iter:   3  15:36:43  -5.30  -3.10  -230.266495    2      1      
iter:   4  15:41:19  -5.41  -3.99  -230.265487    3      1      
iter:   5  15:45:55  -6.01  -4.09  -230.266024    3      1      
iter:   6  15:50:31  -6.15  -4.31  -230.266124    2      1      
iter:   7  15:55:07  -6.28  -4.28  -230.265708    2      1      
iter:   8  15:59:42  -6.89  -4.58  -230.265711    2      1      
iter:   9  16:04:18  -6.80  -4.58  -230.265814    2      1      
iter:  10  16:08:54  -6.96  -4.66  -230.265764    2      1      
iter:  11  16:13:30  -7.52  -4.70  -230.265793    2      1      

Converged after 11 iterations.

Dipole moment: (-3.475562, -4.820796, -0.554495) |e|*Ang

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

Kinetic:       -356.061896
Potential:     +255.530889
External:        +0.000000
XC:            -111.385825
Entropy (-ST):   -2.033207
Local:          -17.332358
--------------------------
Free energy:   -231.282396
Extrapolated:  -230.265793

Fermi level: -5.99492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36014    0.21660
  0   297     -6.34663    0.21582
  0   298     -6.31095    0.21318
  0   299     -6.28787    0.21095

  1   296     -6.04731    0.27914
  1   297     -6.02095    0.25099
  1   298     -5.99533    0.22267
  1   299     -5.93186    0.15439



Forces in eV/Ang:
  0 Pt    0.02738   -0.01791   -0.07531
  1 Pt    0.02265   -0.00249   -0.17859
  2 Pt   -0.02110   -0.00146   -0.07221
  3 Pt    0.00449   -0.01900   -0.08273
  4 Pt   -0.00181   -0.03403   -0.07057
  5 Pt    0.02749    0.00062   -0.09883
  6 Pt    0.02421    0.00380   -0.07266
  7 Pt    0.00303    0.02169   -0.07280
  8 Pt   -0.00210   -0.00074   -0.08526
  9 Pt   -0.07471   -0.00741    0.02083
 10 Pt   -0.02130    0.03163    0.12800
 11 Pt    0.00607    0.02575    0.16714
 12 Pt    0.00774    0.06854    0.00650
 13 Pt   -0.01881    0.03319    0.15658
 14 Pt   -0.08017   -0.02711    0.09185
 15 Pt   -0.03528    0.01053    0.01115
 16 Pt   -0.07554   -0.00465    0.02011
 17 Pt    0.03803    0.02725    0.00474
 18 Pt    0.01695   -0.01426   -0.02712
 19 Pt   -0.00093   -0.00606    0.00732
 20 Pt    0.00032    0.00195    0.02800
 21 Pt   -0.00019    0.00325    0.00541
 22 Pt    0.00100   -0.00678    0.01200
 23 Pt   -0.00435   -0.02125    0.03621
 24 Pt   -0.00403   -0.00003    0.00240
 25 Pt    0.00504    0.00287    0.02938
 26 Pt   -0.00205    0.00715   -0.00087
 27 Pt    0.02176   -0.01888   -0.00680
 28 Pt   -0.00681   -0.01001    0.03861
 29 Pt    0.00228   -0.00585    0.02130
 30 Pt    0.01186    0.00280   -0.00744
 31 Pt    0.02071    0.01832    0.03529
 32 Pt   -0.02716    0.01523   -0.03129
 33 Pt    0.00632   -0.00977    0.01027
 34 Pt    0.01042   -0.00125    0.04070
 35 Pt   -0.00909   -0.00050    0.01097
 36 N     0.00471    0.01833    0.02041
 37 O    -0.09446    0.04195    0.20559
 38 C     0.11824   -0.09817   -0.14432
 39 N    -0.00443   -0.00919    0.01246

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      7.140302    2.518886   19.029201    ( 0.0000,  0.0000,  0.0000)
  37 O      5.903482    3.413290   20.891072    ( 0.0000,  0.0000,  0.0000)
  38 C      6.458408    3.004663   19.922553    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167133    0.833357   17.959806    ( 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  -3.84   +inf  -230.287963    3      1      
iter:   2  16:55:15  -4.25  -3.00  -230.286191    3      1      
iter:   3  16:59:51  -5.14  -3.01  -230.267490    2      1      
iter:   4  17:04:28  -5.38  -3.86  -230.266272    3      1      
iter:   5  17:09:04  -5.85  -4.08  -230.266899    2      1      
iter:   6  17:13:39  -6.00  -4.15  -230.266886    3      1      
iter:   7  17:18:15  -6.11  -4.16  -230.266148    3      1      
iter:   8  17:22:50  -6.79  -4.49  -230.266140    2      1      
iter:   9  17:27:25  -6.52  -4.50  -230.266231    2      1      
iter:  10  17:31:59  -6.59  -4.58  -230.266136    2      1      
iter:  11  17:36:34  -7.14  -4.64  -230.266182    2      1      
iter:  12  17:41:09  -7.31  -4.70  -230.266164    2      1      
iter:  13  17:45:41  -7.71  -4.75  -230.266212    2      1      

Converged after 13 iterations.

Dipole moment: (-3.475367, -4.820227, -0.559342) |e|*Ang

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

Kinetic:       -356.206531
Potential:     +255.646042
External:        +0.000000
XC:            -111.345436
Entropy (-ST):   -2.033118
Local:          -17.343728
--------------------------
Free energy:   -231.282771
Extrapolated:  -230.266212

Fermi level: -5.99949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.36465    0.21660
  0   297     -6.35139    0.21583
  0   298     -6.31555    0.21318
  0   299     -6.29247    0.21096

  1   296     -6.05182    0.27908
  1   297     -6.02554    0.25100
  1   298     -5.99995    0.22274
  1   299     -5.93644    0.15441



Forces in eV/Ang:
  0 Pt    0.02726   -0.01821   -0.07433
  1 Pt    0.02245   -0.00293   -0.17749
  2 Pt   -0.02087   -0.00193   -0.07108
  3 Pt    0.00415   -0.01885   -0.08200
  4 Pt   -0.00172   -0.03373   -0.06955
  5 Pt    0.02774    0.00080   -0.09762
  6 Pt    0.02422    0.00422   -0.07203
  7 Pt    0.00313    0.02190   -0.07191
  8 Pt   -0.00218   -0.00064   -0.08442
  9 Pt   -0.07516   -0.00810    0.02036
 10 Pt   -0.02132    0.03069    0.12678
 11 Pt    0.00654    0.02517    0.16618
 12 Pt    0.00744    0.06926    0.00617
 13 Pt   -0.01834    0.03377    0.15531
 14 Pt   -0.08026   -0.02693    0.09108
 15 Pt   -0.03549    0.01102    0.01082
 16 Pt   -0.07557   -0.00440    0.01930
 17 Pt    0.03830    0.02729    0.00456
 18 Pt    0.01762   -0.01504   -0.02751
 19 Pt   -0.00191   -0.00639    0.00712
 20 Pt    0.00092    0.00173    0.02747
 21 Pt    0.00048    0.00428    0.00492
 22 Pt    0.00007   -0.00503    0.01205
 23 Pt   -0.00407   -0.02102    0.03689
 24 Pt   -0.00346   -0.00126    0.00183
 25 Pt    0.00464    0.00271    0.02907
 26 Pt   -0.00223    0.00613   -0.00154
 27 Pt    0.02155   -0.01739   -0.01024
 28 Pt   -0.00252   -0.00737    0.04126
 29 Pt    0.00020   -0.00535    0.02014
 30 Pt    0.01025    0.00202   -0.01066
 31 Pt    0.01948    0.01610    0.03638
 32 Pt   -0.02250    0.01181   -0.03965
 33 Pt    0.00647   -0.00964    0.00818
 34 Pt    0.00976   -0.00030    0.03843
 35 Pt   -0.00862   -0.00042    0.00589
 36 N     0.00400    0.03411   -0.00194
 37 O    -0.01826    0.01069    0.05404
 38 C     0.04882   -0.03294    0.00938
 39 N    -0.01071   -0.01164    0.00577

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      7.138971    2.515525   19.029177    ( 0.0000,  0.0000,  0.0000)
  37 O      5.907613    3.404439   20.900279    ( 0.0000,  0.0000,  0.0000)
  38 C      6.458148    2.998818   19.923409    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167492    0.833551   17.960585    ( 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  18:27:22  -3.31   +inf  -230.277933    3      1      
iter:   2  18:31:57  -4.22  -3.18  -230.276124    3      1      
iter:   3  18:36:32  -4.95  -3.18  -230.268300    2      1      
iter:   4  18:41:07  -5.02  -3.71  -230.266123    3      1      
iter:   5  18:45:42  -5.18  -3.86  -230.266590    3      1      
iter:   6  18:50:17  -5.79  -3.94  -230.266475    2      1      
iter:   7  18:54:53  -5.73  -3.95  -230.265363    3      1      
iter:   8  18:59:28  -6.00  -4.21  -230.265251    2      1      
iter:   9  19:04:03  -6.55  -4.19  -230.265444    2      1      
iter:  10  19:08:38  -6.33  -4.15  -230.265466    2      1      
iter:  11  19:13:14  -6.29  -4.35  -230.265392    2      1      
iter:  12  19:17:49  -6.57  -4.52  -230.265261    2      1      
iter:  13  19:22:24  -6.70  -4.52  -230.265165    3      1      
iter:  14  19:26:59  -6.86  -4.57  -230.265230    2      1      
iter:  15  19:31:34  -7.09  -4.67  -230.265326    2      1      
iter:  16  19:36:06  -7.66  -4.64  -230.265321    2      1      

Converged after 16 iterations.

Dipole moment: (-3.474072, -4.819064, -0.569619) |e|*Ang

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

Kinetic:       -356.512432
Potential:     +255.881392
External:        +0.000000
XC:            -111.273304
Entropy (-ST):   -2.033037
Local:          -17.344459
--------------------------
Free energy:   -231.281839
Extrapolated:  -230.265321

Fermi level: -6.00914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37420    0.21660
  0   297     -6.36113    0.21583
  0   298     -6.32516    0.21318
  0   299     -6.30211    0.21095

  1   296     -6.06142    0.27903
  1   297     -6.03519    0.25101
  1   298     -6.00968    0.22283
  1   299     -5.94609    0.15440



Forces in eV/Ang:
  0 Pt    0.02750   -0.01775   -0.07548
  1 Pt    0.02292   -0.00238   -0.17888
  2 Pt   -0.02157   -0.00081   -0.07245
  3 Pt    0.00435   -0.01939   -0.08318
  4 Pt   -0.00116   -0.03430   -0.07101
  5 Pt    0.02695    0.00088   -0.09920
  6 Pt    0.02460    0.00389   -0.07279
  7 Pt    0.00361    0.02132   -0.07309
  8 Pt   -0.00304   -0.00055   -0.08549
  9 Pt   -0.07447   -0.00826    0.01988
 10 Pt   -0.02156    0.03095    0.12554
 11 Pt    0.00624    0.02542    0.16584
 12 Pt    0.00790    0.06866    0.00605
 13 Pt   -0.01847    0.03365    0.15457
 14 Pt   -0.08065   -0.02691    0.09101
 15 Pt   -0.03481    0.01078    0.01079
 16 Pt   -0.07571   -0.00393    0.01867
 17 Pt    0.03780    0.02757    0.00477
 18 Pt    0.01822   -0.01508   -0.02884
 19 Pt   -0.00187   -0.00621    0.00713
 20 Pt    0.00028    0.00177    0.02593
 21 Pt    0.00068    0.00454    0.00493
 22 Pt   -0.00007   -0.00473    0.01185
 23 Pt   -0.00404   -0.02149    0.03718
 24 Pt   -0.00339   -0.00170    0.00172
 25 Pt    0.00453    0.00222    0.02868
 26 Pt   -0.00223    0.00582   -0.00175
 27 Pt    0.02162   -0.01715   -0.01407
 28 Pt    0.00687   -0.00159    0.04380
 29 Pt   -0.00470   -0.00402    0.01814
 30 Pt    0.00936    0.00202   -0.01265
 31 Pt    0.01871    0.01087    0.03619
 32 Pt   -0.01875    0.01104   -0.03993
 33 Pt    0.00637   -0.00932    0.00410
 34 Pt    0.01014   -0.00074    0.03827
 35 Pt   -0.00879   -0.00140    0.00441
 36 N     0.03536    0.05157   -0.05473
 37 O     0.09569   -0.06078   -0.28637
 38 C    -0.09826    0.11872    0.32514
 39 N    -0.01974   -0.01520   -0.01129

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      7.139357    2.515165   19.029010    ( 0.0000,  0.0000,  0.0000)
  37 O      5.907870    3.402864   20.902255    ( 0.0000,  0.0000,  0.0000)
  38 C      6.458205    2.998325   19.924453    ( 0.0000,  0.0000,  0.0000)
  39 N      4.167451    0.833438   17.960612    ( 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  20:04:54  -4.63   +inf  -230.268804    3      1      
iter:   2  20:09:28  -5.11  -3.41  -230.267552    2      1      
iter:   3  20:14:04  -6.01  -3.45  -230.265635    2      1      
iter:   4  20:18:39  -5.90  -4.13  -230.265346    3      1      
iter:   5  20:23:14  -6.53  -4.42  -230.265364    2      1      
iter:   6  20:27:49  -6.60  -4.58  -230.265311    2      1      
iter:   7  20:32:24  -6.65  -4.64  -230.265097    2      1      
iter:   8  20:37:00  -7.11  -4.69  -230.265089    2      1      
iter:   9  20:41:35  -7.27  -4.73  -230.265143    2      1      
iter:  10  20:46:10  -7.82  -4.91  -230.265143    2      1      

Converged after 10 iterations.

Dipole moment: (-3.474729, -4.819471, -0.569500) |e|*Ang

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

Kinetic:       -356.992823
Potential:     +256.307982
External:        +0.000000
XC:            -111.220153
Entropy (-ST):   -2.033142
Local:          -17.343578
--------------------------
Free energy:   -231.281714
Extrapolated:  -230.265143

Fermi level: -6.00940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -6.37444    0.21659
  0   297     -6.36124    0.21582
  0   298     -6.32535    0.21317
  0   299     -6.30227    0.21094

  1   296     -6.06176    0.27910
  1   297     -6.03547    0.25102
  1   298     -6.00994    0.22281
  1   299     -5.94632    0.15437


