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

User:   hao@node493.cluster
Date:   Mon Jan 17 08:02:34 2022
Arch:   x86_64
Pid:    27466
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:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

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

Initialize ...

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

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

Reference energy: -12114469.823091

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: 333

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: 6*3+1=19 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: 36*56*184 grid
  Fine grid: 72*112*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*112*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 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: 92.68 MiB
  Calculator: 914.00 MiB
    Density: 22.19 MiB
      Arrays: 4.49 MiB
      Localized functions: 16.01 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 3.95 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.01 MiB
    Wavefunctions: 887.86 MiB
      Arrays psit_nG: 712.29 MiB
      Eigensolver: 171.21 MiB
      Projections: 2.22 MiB
      Projectors: 2.14 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 421
Bands to converge: occupied states only
Number of valence electrons: 694

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
             O  OPt   O            
                   O               
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809805    7.715933   24.512202    ( 0.0000,  0.0000,  0.0000)
  73 N      2.949715    5.527728   24.739354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.296241    4.822220   23.902705    ( 0.0000,  0.0000,  0.0000)
  75 O      3.477241    8.220637   23.716054    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:39  +0.87   +inf  -545.511408    3      1      
iter:   2  08:13:23  -0.12  -1.04  -507.678752    31     1      
iter:   3  08:18:08  -0.15  -1.11  -619.371970    36     1      
iter:   4  08:22:53  -0.10  -1.04  -549.450961    3      1      
iter:   5  08:27:38  -0.30  -1.14  -441.243520    37     1      
iter:   6  08:32:23  -0.84  -1.39  -432.579819    38     1      
iter:   7  08:37:09  -1.62  -1.44  -428.267473    3      1      
iter:   8  08:41:54  -1.72  -1.47  -427.161005    4      1      
iter:   9  08:46:38  -1.82  -1.45  -433.440419    4      1      
iter:  10  08:51:23  -1.94  -1.42  -426.561785    35     1      
iter:  11  08:56:09  -2.24  -1.49  -425.796250    4      1      
iter:  12  09:00:54  -2.08  -1.49  -425.107287    4      1      
iter:  13  09:05:38  -1.92  -1.54  -430.990905    34     1      
iter:  14  09:10:24  -1.62  -1.51  -427.275609    3      1      
iter:  15  09:15:09  -1.55  -1.65  -427.810815    4      1      
iter:  16  09:19:53  -1.91  -1.65  -423.527919    4      1      
iter:  17  09:24:38  -2.08  -1.96  -423.532398    4      1      
iter:  18  09:29:24  -2.41  -2.03  -423.313434    3      1      
iter:  19  09:34:10  -2.50  -2.14  -423.650282    4      1      
iter:  20  09:38:56  -2.81  -2.02  -423.366375    4      1      
iter:  21  09:43:42  -2.70  -2.12  -423.056619    3      1      
iter:  22  09:48:27  -2.93  -2.37  -423.266524    3      1      
iter:  23  09:53:11  -3.09  -2.23  -423.046063    3      1      
iter:  24  09:57:56  -3.02  -2.41  -423.000569    3      1      
iter:  25  10:02:41  -3.25  -2.63  -422.986031    3      1      
iter:  26  10:07:25  -3.60  -2.59  -423.022267    3      1      
iter:  27  10:12:09  -3.64  -2.54  -422.987306    3      1      
iter:  28  10:16:54  -3.69  -2.72  -422.957654    3      1      
iter:  29  10:21:39  -3.75  -2.88  -422.944587    3      1      
iter:  30  10:26:23  -4.45  -3.04  -422.948456    3      1      
iter:  31  10:31:07  -4.70  -3.18  -422.945410    2      1      
iter:  32  10:35:52  -4.91  -3.32  -422.944587    2      1      
iter:  33  10:40:37  -4.78  -3.39  -422.950416    3      1      
iter:  34  10:45:21  -5.47  -3.22  -422.947305    2      1      
iter:  35  10:50:06  -5.50  -3.43  -422.946875    3      1      
iter:  36  10:54:51  -5.64  -3.34  -422.946162    3      1      
iter:  37  10:59:36  -5.66  -3.62  -422.945515    2      1      
iter:  38  11:04:20  -5.73  -3.76  -422.944434    2      1      
iter:  39  11:09:03  -6.55  -3.87  -422.945092    2      1      
iter:  40  11:13:48  -6.15  -3.98  -422.945290    2      1      
iter:  41  11:18:33  -6.50  -4.12  -422.944717    2      1      
iter:  42  11:23:17  -6.57  -4.16  -422.945221    2      1      
iter:  43  11:28:01  -6.67  -4.29  -422.945293    2      1      
iter:  44  11:32:47  -6.88  -4.33  -422.944790    2      1      
iter:  45  11:37:31  -6.88  -4.14  -422.945016    2      1      
iter:  46  11:42:13  -6.88  -4.56  -422.945101    2      1      
iter:  47  11:46:59  -7.21  -4.59  -422.945011    2      1      
iter:  48  11:51:39  -7.61  -4.71  -422.945228    2      1      

Converged after 48 iterations.

Dipole moment: (-57.394939, -45.191777, 0.767240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +25.462181
Potential:     -146.450344
External:        +0.000000
XC:            -312.561195
Entropy (-ST):   -1.738318
Local:          +11.473289
--------------------------
Free energy:   -423.814387
Extrapolated:  -422.945228

Fermi level: -5.89439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96040    0.14651
  0   346     -5.95096    0.14173
  0   347     -5.94925    0.14085
  0   348     -5.92827    0.12975

  1   345     -5.88594    0.21284
  1   346     -5.87895    0.20510
  1   347     -5.81842    0.14165
  1   348     -5.76511    0.09572



Forces in eV/Ang:
  0 O     0.00015   -0.02001    1.16130
  1 Pt   -0.00198   -0.01260   -0.36920
  2 Pt   -0.00055   -0.01936   -0.44507
  3 O    -1.68323    0.00033   -0.72018
  4 O     1.68334    0.00041   -0.72068
  5 O    -0.00302   -0.00396   -1.39717
  6 O     0.00033   -0.00156    1.78312
  7 Pt   -0.00106   -0.00710    0.48047
  8 Pt    0.00822   -0.07585    0.77837
  9 O    -1.56979   -0.00304    0.03029
 10 O     1.57026    0.00245    0.03457
 11 O     0.00511    0.07655   -0.45546
 12 O     0.00460    0.30661   -0.18226
 13 Pt   -0.01119   -0.14682    0.00873
 14 Pt    0.00459    0.00615   -0.02256
 15 O     0.03027   -0.01259   -0.00188
 16 O    -0.02884   -0.01471   -0.00303
 17 O     0.00546   -0.02625   -0.14733
 18 O     0.00234    0.02230    0.01222
 19 Pt   -0.00626    0.14051   -0.24144
 20 Pt    0.01128   -0.01091   -0.00657
 21 O     0.07724   -0.10343    0.45705
 22 O    -0.07891   -0.09937    0.45515
 23 O     0.00387   -0.03956    0.13466
 24 O     0.00026    0.00084    1.14003
 25 Pt   -0.00098    0.02116   -0.37367
 26 Pt   -0.00012   -0.00073   -0.44617
 27 O    -1.69093    0.01385   -0.71963
 28 O     1.69093    0.01364   -0.71992
 29 O    -0.00006   -0.02871   -1.38032
 30 O    -0.00001    0.00762    1.84567
 31 Pt    0.00066    0.01123    0.51511
 32 Pt    0.00246    0.09368    0.77398
 33 O    -1.61234   -0.01042    0.09163
 34 O     1.61313   -0.01577    0.09548
 35 O    -0.00161   -0.01866   -0.43370
 36 O     0.00831   -0.28674   -0.21963
 37 Pt   -0.00422    0.00879   -0.10343
 38 Pt    0.00392   -0.00347   -0.01394
 39 O    -0.02987   -0.00985    0.00344
 40 O     0.03177   -0.00713   -0.00634
 41 O     0.00297   -0.02616   -0.18771
 42 O     0.00112    0.00521   -0.00028
 43 Pt   -0.01788   -0.04864   -0.20158
 44 Pt    0.04084    0.13667    0.18862
 45 O     0.04138   -0.06669    0.00827
 46 O    -0.04534   -0.06521    0.03946
 47 O     0.00890    0.05380    0.20143
 48 O    -0.00001    0.01842    1.15988
 49 Pt   -0.00031   -0.00652   -0.37295
 50 Pt   -0.00044    0.01892   -0.44290
 51 O    -1.69197   -0.01407   -0.71878
 52 O     1.69194   -0.01396   -0.71897
 53 O     0.00007    0.02671   -1.41288
 54 O     0.00033    0.00043    1.77071
 55 Pt    0.00436   -0.01837    0.53059
 56 Pt    0.00625   -0.00410    0.68776
 57 O    -1.60372    0.01401    0.05078
 58 O     1.60330    0.01480    0.04673
 59 O    -0.00462   -0.01507   -0.59113
 60 O    -0.00346   -0.00754    0.19761
 61 Pt   -0.01995    0.13083   -0.06758
 62 Pt    0.00211   -0.02327    0.05481
 63 O     0.03919    0.00390   -0.00964
 64 O    -0.03802    0.00264   -0.00493
 65 O    -0.00939    0.00337   -0.72675
 66 O    -0.01859    0.01743    0.03563
 67 Pt   -0.01096   -0.13886   -0.27469
 68 Pt    0.04932    0.02347   -0.60507
 69 O     0.07202    0.10604    0.32699
 70 O    -0.07570    0.10805    0.45233
 71 O     0.02492   -0.01011    0.25121
 72 N    -0.05018    0.05055    0.05969
 73 N    -0.07322   -0.22146    0.04738
 74 O     0.00990    0.05272    0.09552
 75 O     0.03558    0.07983   -0.05791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
             O  OPt   O            
                   O               
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809071    7.716657   24.513038    ( 0.0000,  0.0000,  0.0000)
  73 N      2.948726    5.524588   24.740132    ( 0.0000,  0.0000,  0.0000)
  74 O      3.296335    4.822993   23.903970    ( 0.0000,  0.0000,  0.0000)
  75 O      3.477754    8.221767   23.715217    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:37  -4.12   +inf  -423.001146    3      1      
iter:   2  12:17:21  -3.21  -2.72  -424.741938    3      1      
iter:   3  12:22:08  -3.50  -1.95  -422.982904    3      1      
iter:   4  12:26:54  -3.77  -2.94  -422.952253    3      1      
iter:   5  12:31:39  -4.56  -3.35  -422.947749    2      1      
iter:   6  12:36:23  -5.30  -3.64  -422.946593    2      1      
iter:   7  12:41:08  -5.70  -4.24  -422.946334    2      1      
iter:   8  12:45:54  -6.06  -4.28  -422.945419    2      1      
iter:   9  12:50:38  -6.50  -4.24  -422.946131    2      1      
iter:  10  12:55:24  -6.35  -4.28  -422.945907    2      1      
iter:  11  13:00:09  -6.26  -4.53  -422.945657    2      1      
iter:  12  13:04:51  -6.39  -4.70  -422.945874    2      1      
iter:  13  13:09:31  -6.72  -4.63  -422.945741    2      1      
iter:  14  13:14:10  -7.16  -5.04  -422.945744    2      1      
iter:  15  13:18:49  -7.63  -5.21  -422.945700    2      1      

Converged after 15 iterations.

Dipole moment: (-57.394852, -45.196567, 0.769582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.753574
Potential:     -145.770363
External:        +0.000000
XC:            -312.545373
Entropy (-ST):   -1.738904
Local:          +11.485915
--------------------------
Free energy:   -423.815152
Extrapolated:  -422.945700

Fermi level: -5.89166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95733    0.14634
  0   346     -5.94855    0.14189
  0   347     -5.94685    0.14102
  0   348     -5.92522    0.12958

  1   345     -5.88311    0.21273
  1   346     -5.87650    0.20541
  1   347     -5.81583    0.14178
  1   348     -5.76256    0.09586



Forces in eV/Ang:
  0 O     0.00015   -0.01999    1.16057
  1 Pt   -0.00197   -0.01264   -0.36755
  2 Pt   -0.00055   -0.01938   -0.44397
  3 O    -1.68176    0.00033   -0.71994
  4 O     1.68187    0.00041   -0.72045
  5 O    -0.00304   -0.00391   -1.39828
  6 O     0.00033   -0.00154    1.79081
  7 Pt   -0.00105   -0.00712    0.48330
  8 Pt    0.00823   -0.07611    0.78085
  9 O    -1.57048   -0.00306    0.03059
 10 O     1.57096    0.00242    0.03487
 11 O     0.00509    0.07651   -0.45528
 12 O     0.00472    0.30567   -0.18205
 13 Pt   -0.01130   -0.14656    0.00867
 14 Pt    0.00458    0.00621   -0.02272
 15 O     0.02969   -0.01273   -0.00181
 16 O    -0.02827   -0.01484   -0.00289
 17 O     0.00520   -0.02606   -0.14301
 18 O     0.00235    0.02260    0.01221
 19 Pt   -0.00609    0.13985   -0.24308
 20 Pt    0.01132   -0.01162   -0.00708
 21 O     0.07767   -0.10294    0.45472
 22 O    -0.07938   -0.09906    0.45353
 23 O     0.00390   -0.03879    0.13558
 24 O     0.00026    0.00084    1.13934
 25 Pt   -0.00098    0.02111   -0.37207
 26 Pt   -0.00013   -0.00071   -0.44507
 27 O    -1.68943    0.01387   -0.71942
 28 O     1.68943    0.01366   -0.71972
 29 O    -0.00007   -0.02871   -1.38136
 30 O    -0.00001    0.00756    1.85331
 31 Pt    0.00066    0.01124    0.51787
 32 Pt    0.00248    0.09374    0.77616
 33 O    -1.61305   -0.01044    0.09200
 34 O     1.61384   -0.01580    0.09584
 35 O    -0.00161   -0.01862   -0.43357
 36 O     0.00830   -0.28655   -0.21885
 37 Pt   -0.00424    0.00972   -0.10330
 38 Pt    0.00395   -0.00350   -0.01403
 39 O    -0.03033   -0.00981    0.00351
 40 O     0.03222   -0.00713   -0.00621
 41 O     0.00277   -0.02604   -0.18799
 42 O     0.00111    0.00502   -0.00044
 43 Pt   -0.01788   -0.04925   -0.20379
 44 Pt    0.04053    0.13654    0.18265
 45 O     0.04058   -0.06577    0.01049
 46 O    -0.04463   -0.06438    0.04161
 47 O     0.00890    0.05308    0.20360
 48 O    -0.00001    0.01841    1.15915
 49 Pt   -0.00031   -0.00643   -0.37132
 50 Pt   -0.00044    0.01892   -0.44179
 51 O    -1.69048   -0.01409   -0.71855
 52 O     1.69046   -0.01398   -0.71875
 53 O     0.00005    0.02666   -1.41405
 54 O     0.00033    0.00046    1.77836
 55 Pt    0.00436   -0.01837    0.53343
 56 Pt    0.00624   -0.00389    0.69036
 57 O    -1.60438    0.01406    0.05110
 58 O     1.60396    0.01485    0.04707
 59 O    -0.00463   -0.01504   -0.59093
 60 O    -0.00333   -0.00688    0.19789
 61 Pt   -0.02002    0.12967   -0.06745
 62 Pt    0.00212   -0.02332    0.05467
 63 O     0.03862    0.00401   -0.00965
 64 O    -0.03742    0.00277   -0.00482
 65 O    -0.00942    0.00330   -0.72099
 66 O    -0.01853    0.01729    0.03583
 67 Pt   -0.01073   -0.13730   -0.27702
 68 Pt    0.04903    0.02295   -0.60111
 69 O     0.07244    0.10526    0.32637
 70 O    -0.07626    0.10720    0.45241
 71 O     0.02512   -0.01021    0.25102
 72 N     0.05256    0.10516   -0.05604
 73 N    -0.13323   -0.05654    0.18229
 74 O     0.07167   -0.08214   -0.06105
 75 O    -0.05720    0.01062    0.05475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
             O  OPt   O            
                   O               
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809046    7.718970   24.513507    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945071    5.519640   24.742497    ( 0.0000,  0.0000,  0.0000)
  74 O      3.297938    4.822639   23.905804    ( 0.0000,  0.0000,  0.0000)
  75 O      3.477573    8.223447   23.715011    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:41  -3.89   +inf  -422.964402    3      1      
iter:   2  13:52:28  -3.65  -2.99  -423.549641    3      1      
iter:   3  13:57:14  -4.00  -2.20  -422.947175    3      1      
iter:   4  14:02:00  -4.37  -3.19  -422.948757    3      1      
iter:   5  14:06:47  -5.04  -3.97  -422.946497    3      1      
iter:   6  14:11:32  -5.44  -4.49  -422.946304    2      1      
iter:   7  14:16:17  -5.87  -4.53  -422.946822    2      1      
iter:   8  14:21:02  -6.10  -4.49  -422.946076    2      1      
iter:   9  14:25:47  -6.48  -4.17  -422.946168    2      1      
iter:  10  14:30:31  -6.47  -4.25  -422.946432    2      1      
iter:  11  14:35:16  -6.83  -4.61  -422.946572    2      1      
iter:  12  14:40:01  -7.21  -4.77  -422.946441    2      1      
iter:  13  14:44:45  -7.45  -4.94  -422.946564    2      1      

Converged after 13 iterations.

Dipole moment: (-57.394833, -45.195697, 0.773705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.815029
Potential:     -145.828601
External:        +0.000000
XC:            -312.549889
Entropy (-ST):   -1.739806
Local:          +11.486799
--------------------------
Free energy:   -423.816467
Extrapolated:  -422.946564

Fermi level: -5.88851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95432    0.14641
  0   346     -5.94524    0.14181
  0   347     -5.94353    0.14093
  0   348     -5.92186    0.12947

  1   345     -5.87950    0.21222
  1   346     -5.87316    0.20520
  1   347     -5.81259    0.14170
  1   348     -5.75979    0.09615



Forces in eV/Ang:
  0 O     0.00015   -0.01998    1.16065
  1 Pt   -0.00196   -0.01262   -0.36829
  2 Pt   -0.00055   -0.01937   -0.44376
  3 O    -1.68315    0.00033   -0.71993
  4 O     1.68326    0.00040   -0.72043
  5 O    -0.00304   -0.00388   -1.39897
  6 O     0.00033   -0.00158    1.78605
  7 Pt   -0.00105   -0.00709    0.48110
  8 Pt    0.00823   -0.07623    0.77935
  9 O    -1.57045   -0.00306    0.02962
 10 O     1.57092    0.00241    0.03390
 11 O     0.00511    0.07649   -0.45687
 12 O     0.00472    0.30542   -0.18355
 13 Pt   -0.01125   -0.14720    0.00651
 14 Pt    0.00456    0.00639   -0.02327
 15 O     0.03016   -0.01270   -0.00247
 16 O    -0.02877   -0.01480   -0.00354
 17 O     0.00544   -0.02589   -0.14704
 18 O     0.00230    0.02246    0.01228
 19 Pt   -0.00644    0.13967   -0.24294
 20 Pt    0.01150   -0.01161   -0.00771
 21 O     0.07784   -0.10286    0.45637
 22 O    -0.07938   -0.09912    0.45458
 23 O     0.00395   -0.03902    0.13627
 24 O     0.00026    0.00083    1.13945
 25 Pt   -0.00098    0.02106   -0.37285
 26 Pt   -0.00013   -0.00071   -0.44485
 27 O    -1.69082    0.01386   -0.71942
 28 O     1.69082    0.01365   -0.71972
 29 O    -0.00007   -0.02865   -1.38193
 30 O     0.00000    0.00760    1.84851
 31 Pt    0.00067    0.01125    0.51569
 32 Pt    0.00250    0.09356    0.77444
 33 O    -1.61302   -0.01043    0.09110
 34 O     1.61380   -0.01579    0.09495
 35 O    -0.00160   -0.01862   -0.43508
 36 O     0.00822   -0.28680   -0.21979
 37 Pt   -0.00413    0.01091   -0.10475
 38 Pt    0.00397   -0.00359   -0.01445
 39 O    -0.02989   -0.00973    0.00344
 40 O     0.03178   -0.00707   -0.00631
 41 O     0.00254   -0.02583   -0.19340
 42 O     0.00112    0.00506   -0.00022
 43 Pt   -0.01760   -0.04964   -0.20404
 44 Pt    0.03914    0.13599    0.18427
 45 O     0.04078   -0.06543    0.01021
 46 O    -0.04513   -0.06380    0.04212
 47 O     0.00949    0.05373    0.20495
 48 O    -0.00001    0.01841    1.15924
 49 Pt   -0.00030   -0.00639   -0.37210
 50 Pt   -0.00044    0.01891   -0.44157
 51 O    -1.69187   -0.01407   -0.71856
 52 O     1.69185   -0.01397   -0.71876
 53 O     0.00005    0.02656   -1.41466
 54 O     0.00033    0.00047    1.77356
 55 Pt    0.00436   -0.01841    0.53121
 56 Pt    0.00619   -0.00357    0.68876
 57 O    -1.60430    0.01405    0.05015
 58 O     1.60388    0.01484    0.04612
 59 O    -0.00463   -0.01504   -0.59251
 60 O    -0.00329   -0.00636    0.19630
 61 Pt   -0.01997    0.12906   -0.06945
 62 Pt    0.00209   -0.02341    0.05412
 63 O     0.03915    0.00391   -0.01026
 64 O    -0.03794    0.00266   -0.00538
 65 O    -0.00945    0.00313   -0.72577
 66 O    -0.01855    0.01731    0.03604
 67 Pt   -0.01043   -0.13673   -0.27617
 68 Pt    0.04971    0.02300   -0.59931
 69 O     0.07266    0.10524    0.32816
 70 O    -0.07672    0.10677    0.45394
 71 O     0.02470   -0.01036    0.25193
 72 N     0.05960    0.08059   -0.06148
 73 N    -0.12284    0.02749    0.17279
 74 O     0.07710   -0.11844   -0.10601
 75 O    -0.06553    0.00313    0.07646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
             O  OPt   O            
                   O               
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809760    7.724250   24.514195    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935493    5.510113   24.747825    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302766    4.820045   23.909412    ( 0.0000,  0.0000,  0.0000)
  75 O      3.476475    8.227281   23.715667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:14:04  -3.17   +inf  -422.943882    3      1      
iter:   2  15:18:50  -3.73  -3.25  -422.983849    3      1      
iter:   3  15:23:36  -4.08  -2.93  -422.953682    3      1      
iter:   4  15:28:22  -4.30  -3.14  -422.960672    3      1      
iter:   5  15:33:08  -4.60  -2.91  -422.951327    3      1      
iter:   6  15:37:53  -5.08  -3.66  -422.947637    3      1      
iter:   7  15:42:38  -5.42  -4.18  -422.948162    2      1      
iter:   8  15:47:22  -5.49  -4.28  -422.947890    2      1      
iter:   9  15:52:08  -5.49  -4.34  -422.948020    2      1      
iter:  10  15:56:53  -6.04  -4.19  -422.947782    2      1      
iter:  11  16:01:37  -6.32  -4.57  -422.947660    2      1      
iter:  12  16:06:22  -6.64  -4.73  -422.948260    2      1      
iter:  13  16:11:07  -6.82  -4.48  -422.947774    2      1      
iter:  14  16:15:53  -7.20  -4.98  -422.947704    2      1      
iter:  15  16:20:37  -7.39  -4.90  -422.948019    2      1      
iter:  16  16:25:22  -7.66  -4.51  -422.947889    2      1      

Converged after 16 iterations.

Dipole moment: (-57.394622, -45.187749, 0.778497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.752639
Potential:     -145.798041
External:        +0.000000
XC:            -312.514733
Entropy (-ST):   -1.742537
Local:          +11.483514
--------------------------
Free energy:   -423.819158
Extrapolated:  -422.947889

Fermi level: -5.88461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95040    0.14640
  0   346     -5.94135    0.14181
  0   347     -5.93964    0.14094
  0   348     -5.91695    0.12893

  1   345     -5.87455    0.21106
  1   346     -5.86891    0.20482
  1   347     -5.80869    0.14170
  1   348     -5.75705    0.09703



Forces in eV/Ang:
  0 O     0.00014   -0.02000    1.16039
  1 Pt   -0.00194   -0.01251   -0.36785
  2 Pt   -0.00055   -0.01936   -0.44369
  3 O    -1.68327    0.00033   -0.71957
  4 O     1.68338    0.00041   -0.72008
  5 O    -0.00306   -0.00391   -1.39833
  6 O     0.00035   -0.00167    1.78652
  7 Pt   -0.00103   -0.00711    0.48191
  8 Pt    0.00824   -0.07632    0.78066
  9 O    -1.57025   -0.00306    0.03018
 10 O     1.57073    0.00239    0.03447
 11 O     0.00510    0.07645   -0.45578
 12 O     0.00469    0.30465   -0.18355
 13 Pt   -0.01124   -0.14953    0.00623
 14 Pt    0.00457    0.00648   -0.02291
 15 O     0.03023   -0.01272   -0.00210
 16 O    -0.02886   -0.01480   -0.00319
 17 O     0.00531   -0.02578   -0.14616
 18 O     0.00226    0.02235    0.01224
 19 Pt   -0.00658    0.14022   -0.24383
 20 Pt    0.01179   -0.01016   -0.00731
 21 O     0.07733   -0.10356    0.45765
 22 O    -0.07892   -0.10021    0.45580
 23 O     0.00399   -0.03966    0.13730
 24 O     0.00026    0.00082    1.13921
 25 Pt   -0.00098    0.02096   -0.37250
 26 Pt   -0.00014   -0.00072   -0.44477
 27 O    -1.69096    0.01386   -0.71907
 28 O     1.69096    0.01365   -0.71937
 29 O    -0.00007   -0.02849   -1.38107
 30 O     0.00002    0.00765    1.84899
 31 Pt    0.00067    0.01131    0.51654
 32 Pt    0.00256    0.09303    0.77521
 33 O    -1.61281   -0.01046    0.09171
 34 O     1.61357   -0.01583    0.09555
 35 O    -0.00158   -0.01859   -0.43409
 36 O     0.00810   -0.28781   -0.21832
 37 Pt   -0.00396    0.01334   -0.10427
 38 Pt    0.00390   -0.00355   -0.01388
 39 O    -0.02999   -0.00971    0.00382
 40 O     0.03187   -0.00703   -0.00587
 41 O     0.00209   -0.02457   -0.19814
 42 O     0.00088    0.00511   -0.00027
 43 Pt   -0.01781   -0.04946   -0.20358
 44 Pt    0.03852    0.12967    0.18657
 45 O     0.03965   -0.06458    0.00928
 46 O    -0.04407   -0.06381    0.04142
 47 O     0.00923    0.05317    0.20398
 48 O    -0.00000    0.01843    1.15902
 49 Pt   -0.00028   -0.00639   -0.37172
 50 Pt   -0.00044    0.01891   -0.44147
 51 O    -1.69198   -0.01409   -0.71820
 52 O     1.69194   -0.01399   -0.71841
 53 O     0.00001    0.02640   -1.41377
 54 O     0.00032    0.00050    1.77406
 55 Pt    0.00436   -0.01845    0.53207
 56 Pt    0.00610   -0.00287    0.68963
 57 O    -1.60402    0.01409    0.05075
 58 O     1.60360    0.01489    0.04673
 59 O    -0.00466   -0.01503   -0.59152
 60 O    -0.00312   -0.00451    0.19708
 61 Pt   -0.01984    0.12861   -0.06935
 62 Pt    0.00212   -0.02352    0.05463
 63 O     0.03939    0.00397   -0.00983
 64 O    -0.03818    0.00255   -0.00494
 65 O    -0.00912    0.00217   -0.72905
 66 O    -0.01839    0.01725    0.03627
 67 Pt   -0.01030   -0.13764   -0.27807
 68 Pt    0.04895    0.02566   -0.60281
 69 O     0.07297    0.10559    0.32745
 70 O    -0.07742    0.10737    0.45215
 71 O     0.02455   -0.00885    0.25358
 72 N    -0.01457    0.01927    0.02118
 73 N    -0.09201   -0.06854    0.06236
 74 O     0.00332   -0.00778    0.00923
 75 O     0.00441    0.06322    0.02668

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809863    7.728966   24.515434    ( 0.0000,  0.0000,  0.0000)
  73 N      2.926273    5.500213   24.752732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306812    4.818262   23.913368    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475902    8.231591   23.716090    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:49:15  -3.22   +inf  -422.943480    3      1      
iter:   2  16:54:01  -3.81  -3.32  -422.989808    3      1      
iter:   3  16:58:46  -4.18  -2.95  -422.955863    3      1      
iter:   4  17:03:30  -4.54  -3.12  -422.949723    3      1      
iter:   5  17:08:15  -4.89  -3.87  -422.949362    2      1      
iter:   6  17:13:00  -5.10  -4.20  -422.948060    3      1      
iter:   7  17:17:45  -5.27  -4.03  -422.949268    2      1      
iter:   8  17:22:29  -5.64  -4.54  -422.949026    2      1      
iter:   9  17:27:12  -5.93  -4.75  -422.948966    2      1      
iter:  10  17:31:57  -6.22  -4.26  -422.948838    2      1      
iter:  11  17:36:43  -6.63  -4.66  -422.949124    2      1      
iter:  12  17:41:27  -6.95  -4.72  -422.948812    2      1      
iter:  13  17:46:12  -7.33  -4.85  -422.948903    2      1      
iter:  14  17:50:57  -7.43  -4.77  -422.949039    2      1      

Converged after 14 iterations.

Dipole moment: (-57.394580, -45.184080, 0.782792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.648508
Potential:     -145.732211
External:        +0.000000
XC:            -312.475237
Entropy (-ST):   -1.745084
Local:          +11.482443
--------------------------
Free energy:   -423.821581
Extrapolated:  -422.949039

Fermi level: -5.88060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94625    0.14633
  0   346     -5.93754    0.14192
  0   347     -5.93585    0.14105
  0   348     -5.91188    0.12835

  1   345     -5.86963    0.21005
  1   346     -5.86450    0.20437
  1   347     -5.80478    0.14180
  1   348     -5.75438    0.09805



Forces in eV/Ang:
  0 O     0.00014   -0.02002    1.16000
  1 Pt   -0.00192   -0.01243   -0.36706
  2 Pt   -0.00056   -0.01939   -0.44349
  3 O    -1.68217    0.00033   -0.71975
  4 O     1.68228    0.00041   -0.72026
  5 O    -0.00309   -0.00382   -1.39872
  6 O     0.00035   -0.00155    1.79079
  7 Pt   -0.00102   -0.00712    0.48364
  8 Pt    0.00826   -0.07641    0.78224
  9 O    -1.57017   -0.00302    0.03058
 10 O     1.57064    0.00242    0.03486
 11 O     0.00509    0.07648   -0.45514
 12 O     0.00474    0.30435   -0.18430
 13 Pt   -0.01129   -0.15143    0.00634
 14 Pt    0.00455    0.00622   -0.02226
 15 O     0.02960   -0.01279   -0.00159
 16 O    -0.02822   -0.01487   -0.00267
 17 O     0.00507   -0.02538   -0.14295
 18 O     0.00219    0.02218    0.01220
 19 Pt   -0.00677    0.14072   -0.24530
 20 Pt    0.01225   -0.00951   -0.00705
 21 O     0.07676   -0.10354    0.45754
 22 O    -0.07844   -0.10040    0.45581
 23 O     0.00404   -0.03924    0.13776
 24 O     0.00026    0.00082    1.13885
 25 Pt   -0.00099    0.02084   -0.37167
 26 Pt   -0.00015   -0.00069   -0.44454
 27 O    -1.68980    0.01386   -0.71923
 28 O     1.68980    0.01365   -0.71953
 29 O    -0.00008   -0.02839   -1.38127
 30 O     0.00004    0.00760    1.85319
 31 Pt    0.00067    0.01129    0.51807
 32 Pt    0.00263    0.09253    0.77622
 33 O    -1.61281   -0.01050    0.09209
 34 O     1.61356   -0.01587    0.09593
 35 O    -0.00158   -0.01859   -0.43368
 36 O     0.00802   -0.28934   -0.21763
 37 Pt   -0.00379    0.01586   -0.10368
 38 Pt    0.00383   -0.00333   -0.01293
 39 O    -0.03008   -0.00980    0.00401
 40 O     0.03194   -0.00711   -0.00563
 41 O     0.00153   -0.02363   -0.20226
 42 O     0.00079    0.00538   -0.00015
 43 Pt   -0.01803   -0.04952   -0.20275
 44 Pt    0.03793    0.12516    0.18958
 45 O     0.03856   -0.06340    0.01021
 46 O    -0.04309   -0.06299    0.04305
 47 O     0.00933    0.05298    0.20412
 48 O    -0.00000    0.01844    1.15861
 49 Pt   -0.00026   -0.00634   -0.37098
 50 Pt   -0.00043    0.01891   -0.44132
 51 O    -1.69085   -0.01408   -0.71837
 52 O     1.69081   -0.01399   -0.71858
 53 O    -0.00002    0.02619   -1.41412
 54 O     0.00032    0.00042    1.77828
 55 Pt    0.00435   -0.01841    0.53368
 56 Pt    0.00601   -0.00222    0.69130
 57 O    -1.60386    0.01408    0.05118
 58 O     1.60345    0.01489    0.04716
 59 O    -0.00469   -0.01506   -0.59084
 60 O    -0.00288   -0.00271    0.19719
 61 Pt   -0.01971    0.12774   -0.06908
 62 Pt    0.00208   -0.02346    0.05533
 63 O     0.03913    0.00417   -0.00937
 64 O    -0.03791    0.00263   -0.00445
 65 O    -0.00903    0.00131   -0.72946
 66 O    -0.01834    0.01702    0.03615
 67 Pt   -0.01012   -0.13802   -0.27853
 68 Pt    0.04863    0.02662   -0.60180
 69 O     0.07292    0.10516    0.32827
 70 O    -0.07789    0.10665    0.45262
 71 O     0.02440   -0.00875    0.25406
 72 N    -0.00450    0.01523   -0.00742
 73 N    -0.05913    0.00415    0.00825
 74 O    -0.00101    0.00512    0.05899
 75 O    -0.00924    0.03702    0.07685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809613    7.733460   24.516645    ( 0.0000,  0.0000,  0.0000)
  73 N      2.917588    5.490589   24.757194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.310153    4.817329   23.918074    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475519    8.235992   23.716997    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:50  -3.25   +inf  -422.971788    3      1      
iter:   2  18:32:35  -3.36  -2.87  -423.959268    3      1      
iter:   3  18:37:19  -3.71  -2.09  -422.956351    2      1      
iter:   4  18:42:03  -4.13  -3.16  -422.953220    3      1      
iter:   5  18:46:48  -4.62  -3.72  -422.948467    3      1      
iter:   6  18:51:32  -5.01  -4.07  -422.948963    2      1      
iter:   7  18:56:15  -5.41  -4.22  -422.950229    2      1      
iter:   8  19:01:00  -5.59  -4.08  -422.948737    2      1      
iter:   9  19:05:46  -5.89  -4.05  -422.948908    2      1      
iter:  10  19:10:31  -5.91  -4.07  -422.949210    2      1      
iter:  11  19:15:15  -6.17  -4.26  -422.949370    2      1      
iter:  12  19:20:00  -6.56  -4.46  -422.949073    2      1      
iter:  13  19:24:45  -6.90  -4.51  -422.949450    2      1      
iter:  14  19:29:29  -7.11  -4.72  -422.949369    2      1      
iter:  15  19:34:15  -7.21  -4.78  -422.949150    2      1      
iter:  16  19:39:00  -7.51  -4.85  -422.949378    2      1      

Converged after 16 iterations.

Dipole moment: (-57.394527, -45.181501, 0.790937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.732454
Potential:     -145.819634
External:        +0.000000
XC:            -312.472632
Entropy (-ST):   -1.747229
Local:          +11.484048
--------------------------
Free energy:   -423.822992
Extrapolated:  -422.949378

Fermi level: -5.87431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94017    0.14643
  0   346     -5.93095    0.14176
  0   347     -5.92926    0.14089
  0   348     -5.90500    0.12803

  1   345     -5.86260    0.20922
  1   346     -5.85757    0.20367
  1   347     -5.79831    0.14162
  1   348     -5.74947    0.09910



Forces in eV/Ang:
  0 O     0.00014   -0.01999    1.16015
  1 Pt   -0.00189   -0.01241   -0.36778
  2 Pt   -0.00056   -0.01936   -0.44406
  3 O    -1.68406    0.00032   -0.71985
  4 O     1.68417    0.00041   -0.72036
  5 O    -0.00309   -0.00378   -1.39900
  6 O     0.00035   -0.00165    1.78422
  7 Pt   -0.00101   -0.00714    0.48072
  8 Pt    0.00826   -0.07670    0.78061
  9 O    -1.57044   -0.00305    0.02977
 10 O     1.57091    0.00238    0.03404
 11 O     0.00510    0.07645   -0.45669
 12 O     0.00467    0.30311   -0.18561
 13 Pt   -0.01131   -0.15246    0.00281
 14 Pt    0.00456    0.00645   -0.02352
 15 O     0.03001   -0.01279   -0.00241
 16 O    -0.02868   -0.01487   -0.00350
 17 O     0.00544   -0.02534   -0.14915
 18 O     0.00217    0.02210    0.01230
 19 Pt   -0.00705    0.14057   -0.24680
 20 Pt    0.01223   -0.00862   -0.00795
 21 O     0.07734   -0.10398    0.45767
 22 O    -0.07880   -0.10081    0.45560
 23 O     0.00419   -0.03874    0.13896
 24 O     0.00025    0.00081    1.13902
 25 Pt   -0.00098    0.02073   -0.37247
 26 Pt   -0.00016   -0.00071   -0.44508
 27 O    -1.69171    0.01386   -0.71936
 28 O     1.69171    0.01365   -0.71966
 29 O    -0.00008   -0.02830   -1.38129
 30 O     0.00005    0.00761    1.84658
 31 Pt    0.00068    0.01137    0.51524
 32 Pt    0.00269    0.09225    0.77397
 33 O    -1.61304   -0.01047    0.09139
 34 O     1.61376   -0.01585    0.09522
 35 O    -0.00156   -0.01860   -0.43514
 36 O     0.00783   -0.28913   -0.21812
 37 Pt   -0.00366    0.01814   -0.10612
 38 Pt    0.00394   -0.00339   -0.01423
 39 O    -0.02990   -0.00963    0.00376
 40 O     0.03178   -0.00700   -0.00597
 41 O     0.00103   -0.02251   -0.21143
 42 O     0.00096    0.00514    0.00020
 43 Pt   -0.01740   -0.04966   -0.20307
 44 Pt    0.03618    0.12115    0.19463
 45 O     0.03769   -0.06173    0.01161
 46 O    -0.04310   -0.06122    0.04441
 47 O     0.00992    0.05350    0.20641
 48 O    -0.00000    0.01843    1.15878
 49 Pt   -0.00024   -0.00625   -0.37176
 50 Pt   -0.00043    0.01890   -0.44186
 51 O    -1.69273   -0.01408   -0.71851
 52 O     1.69269   -0.01398   -0.71873
 53 O    -0.00004    0.02604   -1.41431
 54 O     0.00030    0.00052    1.77168
 55 Pt    0.00435   -0.01848    0.53087
 56 Pt    0.00593   -0.00159    0.68950
 57 O    -1.60406    0.01408    0.05044
 58 O     1.60364    0.01489    0.04641
 59 O    -0.00470   -0.01502   -0.59236
 60 O    -0.00280   -0.00170    0.19539
 61 Pt   -0.01967    0.12637   -0.07228
 62 Pt    0.00204   -0.02363    0.05414
 63 O     0.03950    0.00406   -0.01027
 64 O    -0.03825    0.00249   -0.00538
 65 O    -0.00859    0.00052   -0.73545
 66 O    -0.01842    0.01724    0.03650
 67 Pt   -0.00929   -0.13762   -0.27752
 68 Pt    0.04948    0.02714   -0.59386
 69 O     0.07288    0.10493    0.33157
 70 O    -0.07850    0.10541    0.45545
 71 O     0.02406   -0.00942    0.25581
 72 N     0.01901   -0.00780   -0.04146
 73 N    -0.09455    0.08750    0.01109
 74 O     0.04914   -0.05761    0.01900
 75 O    -0.02228    0.00164    0.10003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809714    7.731620   24.515908    ( 0.0000,  0.0000,  0.0000)
  73 N      2.919620    5.494435   24.755379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.309088    4.817736   23.917039    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475478    8.234903   23.717577    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:58:25  -4.16   +inf  -422.982672    3      1      
iter:   2  20:03:11  -3.37  -2.82  -424.254419    3      1      
iter:   3  20:07:55  -3.71  -2.01  -422.971100    3      1      
iter:   4  20:12:40  -4.01  -3.02  -422.949645    3      1      
iter:   5  20:17:25  -4.82  -3.81  -422.950158    3      1      
iter:   6  20:22:09  -5.33  -4.27  -422.949227    2      1      
iter:   7  20:26:54  -5.78  -4.45  -422.949454    2      1      
iter:   8  20:31:39  -6.22  -4.64  -422.949065    2      1      
iter:   9  20:36:23  -6.34  -4.48  -422.949385    2      1      
iter:  10  20:41:07  -6.76  -4.77  -422.949280    2      1      
iter:  11  20:45:52  -6.93  -4.40  -422.949248    2      1      
iter:  12  20:50:36  -7.27  -4.89  -422.949352    2      1      
iter:  13  20:55:21  -7.57  -4.99  -422.949278    2      1      

Converged after 13 iterations.

Dipole moment: (-57.394448, -45.181084, 0.788923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.798081
Potential:     -145.865606
External:        +0.000000
XC:            -312.489533
Entropy (-ST):   -1.746833
Local:          +11.481196
--------------------------
Free energy:   -423.822695
Extrapolated:  -422.949278

Fermi level: -5.87564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94131    0.14634
  0   346     -5.93241    0.14183
  0   347     -5.93072    0.14096
  0   348     -5.90645    0.12809

  1   345     -5.86420    0.20952
  1   346     -5.85915    0.20395
  1   347     -5.79967    0.14165
  1   348     -5.75047    0.09885



Forces in eV/Ang:
  0 O     0.00014   -0.02003    1.16013
  1 Pt   -0.00190   -0.01240   -0.36645
  2 Pt   -0.00056   -0.01940   -0.44335
  3 O    -1.68266    0.00032   -0.71963
  4 O     1.68277    0.00040   -0.72014
  5 O    -0.00308   -0.00380   -1.39847
  6 O     0.00035   -0.00156    1.78883
  7 Pt   -0.00101   -0.00716    0.48291
  8 Pt    0.00827   -0.07649    0.78202
  9 O    -1.57068   -0.00301    0.03055
 10 O     1.57115    0.00243    0.03482
 11 O     0.00509    0.07651   -0.45519
 12 O     0.00467    0.30324   -0.18442
 13 Pt   -0.01136   -0.15242    0.00410
 14 Pt    0.00457    0.00623   -0.02324
 15 O     0.02946   -0.01287   -0.00186
 16 O    -0.02814   -0.01496   -0.00297
 17 O     0.00534   -0.02552   -0.14754
 18 O     0.00221    0.02207    0.01268
 19 Pt   -0.00692    0.14057   -0.24708
 20 Pt    0.01217   -0.00876   -0.00861
 21 O     0.07721   -0.10451    0.45769
 22 O    -0.07871   -0.10122    0.45556
 23 O     0.00408   -0.03912    0.13839
 24 O     0.00025    0.00083    1.13899
 25 Pt   -0.00099    0.02077   -0.37107
 26 Pt   -0.00015   -0.00068   -0.44437
 27 O    -1.69029    0.01387   -0.71912
 28 O     1.69029    0.01366   -0.71942
 29 O    -0.00009   -0.02832   -1.38075
 30 O     0.00005    0.00754    1.85130
 31 Pt    0.00068    0.01139    0.51737
 32 Pt    0.00267    0.09224    0.77554
 33 O    -1.61334   -0.01047    0.09212
 34 O     1.61407   -0.01584    0.09596
 35 O    -0.00157   -0.01862   -0.43360
 36 O     0.00795   -0.28923   -0.21711
 37 Pt   -0.00374    0.01753   -0.10512
 38 Pt    0.00395   -0.00330   -0.01414
 39 O    -0.03035   -0.00968    0.00394
 40 O     0.03224   -0.00705   -0.00578
 41 O     0.00117   -0.02231   -0.20928
 42 O     0.00103    0.00491    0.00055
 43 Pt   -0.01781   -0.04934   -0.20382
 44 Pt    0.03820    0.12122    0.19077
 45 O     0.03791   -0.06155    0.01057
 46 O    -0.04318   -0.06164    0.04199
 47 O     0.00906    0.05376    0.20566
 48 O    -0.00000    0.01844    1.15877
 49 Pt   -0.00025   -0.00630   -0.37040
 50 Pt   -0.00043    0.01891   -0.44119
 51 O    -1.69132   -0.01407   -0.71827
 52 O     1.69129   -0.01398   -0.71848
 53 O    -0.00002    0.02610   -1.41381
 54 O     0.00031    0.00050    1.77628
 55 Pt    0.00435   -0.01848    0.53310
 56 Pt    0.00596   -0.00182    0.69093
 57 O    -1.60434    0.01403    0.05124
 58 O     1.60392    0.01484    0.04720
 59 O    -0.00470   -0.01505   -0.59078
 60 O    -0.00288   -0.00170    0.19681
 61 Pt   -0.01973    0.12699   -0.07110
 62 Pt    0.00205   -0.02351    0.05428
 63 O     0.03909    0.00419   -0.00978
 64 O    -0.03783    0.00264   -0.00495
 65 O    -0.00873    0.00035   -0.73486
 66 O    -0.01842    0.01754    0.03674
 67 Pt   -0.00977   -0.13801   -0.27855
 68 Pt    0.05027    0.02917   -0.59919
 69 O     0.07224    0.10503    0.33161
 70 O    -0.07773    0.10591    0.45504
 71 O     0.02428   -0.00944    0.25561
 72 N    -0.03448    0.03609    0.02169
 73 N    -0.07677   -0.00954    0.04342
 74 O     0.03540   -0.04677    0.03705
 75 O     0.00877    0.04190    0.05442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.809606    7.733094   24.515927    ( 0.0000,  0.0000,  0.0000)
  73 N      2.915593    5.492591   24.756764    ( 0.0000,  0.0000,  0.0000)
  74 O      3.310869    4.816583   23.918974    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475106    8.236510   23.719149    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:50  -4.02   +inf  -422.949044    2      1      
iter:   2  21:35:34  -4.59  -3.68  -422.949647    2      1      
iter:   3  21:40:19  -4.67  -3.45  -422.985358    2      1      
iter:   4  21:45:04  -4.83  -2.83  -422.949650    3      1      
iter:   5  21:49:49  -5.13  -3.62  -422.950777    3      1      
iter:   6  21:54:35  -5.75  -4.01  -422.949195    3      1      
iter:   7  21:59:21  -6.21  -4.50  -422.949506    2      1      
iter:   8  22:04:05  -6.31  -4.65  -422.949243    2      1      
iter:   9  22:08:49  -6.24  -4.51  -422.949340    2      1      
iter:  10  22:13:34  -6.57  -4.89  -422.949443    2      1      
iter:  11  22:18:18  -7.02  -5.02  -422.949303    2      1      
iter:  12  22:23:02  -7.35  -4.91  -422.949449    2      1      
iter:  13  22:27:48  -7.51  -5.22  -422.949400    2      1      

Converged after 13 iterations.

Dipole moment: (-57.394375, -45.176811, 0.789854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.785335
Potential:     -145.864747
External:        +0.000000
XC:            -312.478052
Entropy (-ST):   -1.747812
Local:          +11.481971
--------------------------
Free energy:   -423.823306
Extrapolated:  -422.949400

Fermi level: -5.87451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94011    0.14630
  0   346     -5.93146    0.14192
  0   347     -5.92978    0.14105
  0   348     -5.90481    0.12782

  1   345     -5.86284    0.20927
  1   346     -5.85771    0.20360
  1   347     -5.79867    0.14177
  1   348     -5.74995    0.09931



Forces in eV/Ang:
  0 O     0.00014   -0.02003    1.15995
  1 Pt   -0.00189   -0.01236   -0.36648
  2 Pt   -0.00056   -0.01939   -0.44298
  3 O    -1.68201    0.00032   -0.71960
  4 O     1.68211    0.00041   -0.72011
  5 O    -0.00310   -0.00380   -1.39904
  6 O     0.00036   -0.00158    1.79151
  7 Pt   -0.00100   -0.00714    0.48359
  8 Pt    0.00828   -0.07649    0.78288
  9 O    -1.57032   -0.00300    0.03049
 10 O     1.57080    0.00243    0.03476
 11 O     0.00508    0.07652   -0.45574
 12 O     0.00473    0.30354   -0.18533
 13 Pt   -0.01143   -0.15330    0.00429
 14 Pt    0.00456    0.00620   -0.02277
 15 O     0.02940   -0.01277   -0.00177
 16 O    -0.02806   -0.01486   -0.00286
 17 O     0.00508   -0.02558   -0.14433
 18 O     0.00222    0.02170    0.01198
 19 Pt   -0.00711    0.14130   -0.24805
 20 Pt    0.01225   -0.00810   -0.00958
 21 O     0.07652   -0.10504    0.45849
 22 O    -0.07806   -0.10158    0.45646
 23 O     0.00414   -0.03950    0.13806
 24 O     0.00025    0.00082    1.13881
 25 Pt   -0.00099    0.02074   -0.37112
 26 Pt   -0.00016   -0.00070   -0.44399
 27 O    -1.68965    0.01386   -0.71909
 28 O     1.68964    0.01365   -0.71939
 29 O    -0.00009   -0.02826   -1.38131
 30 O     0.00006    0.00758    1.85393
 31 Pt    0.00068    0.01138    0.51805
 32 Pt    0.00269    0.09203    0.77635
 33 O    -1.61296   -0.01047    0.09202
 34 O     1.61369   -0.01584    0.09586
 35 O    -0.00157   -0.01862   -0.43422
 36 O     0.00793   -0.29012   -0.21775
 37 Pt   -0.00373    0.01809   -0.10481
 38 Pt    0.00392   -0.00328   -0.01354
 39 O    -0.03039   -0.00969    0.00383
 40 O     0.03226   -0.00706   -0.00587
 41 O     0.00104   -0.02173   -0.20835
 42 O     0.00099    0.00526   -0.00004
 43 Pt   -0.01757   -0.04915   -0.20351
 44 Pt    0.03746    0.11861    0.19605
 45 O     0.03720   -0.06183    0.00979
 46 O    -0.04253   -0.06139    0.04255
 47 O     0.00973    0.05422    0.20462
 48 O    -0.00000    0.01845    1.15857
 49 Pt   -0.00024   -0.00631   -0.37045
 50 Pt   -0.00043    0.01891   -0.44079
 51 O    -1.69066   -0.01408   -0.71824
 52 O     1.69062   -0.01398   -0.71846
 53 O    -0.00003    0.02602   -1.41422
 54 O     0.00031    0.00047    1.77900
 55 Pt    0.00435   -0.01849    0.53374
 56 Pt    0.00593   -0.00160    0.69162
 57 O    -1.60395    0.01403    0.05115
 58 O     1.60354    0.01484    0.04712
 59 O    -0.00472   -0.01507   -0.59147
 60 O    -0.00274   -0.00110    0.19651
 61 Pt   -0.01970    0.12728   -0.07130
 62 Pt    0.00202   -0.02348    0.05477
 63 O     0.03914    0.00411   -0.00969
 64 O    -0.03787    0.00252   -0.00484
 65 O    -0.00892   -0.00012   -0.73589
 66 O    -0.01835    0.01749    0.03604
 67 Pt   -0.00951   -0.13905   -0.27814
 68 Pt    0.05170    0.03061   -0.59889
 69 O     0.07211    0.10582    0.33249
 70 O    -0.07781    0.10610    0.45644
 71 O     0.02401   -0.00929    0.25614
 72 N    -0.07702   -0.02713    0.07371
 73 N    -0.04208   -0.05262   -0.06055
 74 O     0.00558    0.01899    0.12072
 75 O     0.06135    0.06526   -0.01194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
           OPt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt Pt                 
               O   OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.808442    7.735586   24.516968    ( 0.0000,  0.0000,  0.0000)
  73 N      2.907140    5.487576   24.759353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.314314    4.814676   23.923436    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475212    8.240560   23.721291    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:04:43  -3.37   +inf  -423.019123    3      1      
iter:   2  23:09:26  -2.90  -2.59  -426.285912    4      1      
iter:   3  23:14:10  -3.14  -1.85  -422.990141    3      1      
iter:   4  23:18:55  -4.00  -2.82  -422.979197    3      1      
iter:   5  23:23:40  -4.45  -2.87  -422.957234    3      1      
iter:   6  23:28:23  -4.82  -3.50  -422.950197    3      1      
iter:   7  23:33:08  -5.29  -3.96  -422.950257    2      1      
iter:   8  23:37:53  -5.58  -4.12  -422.949785    2      1      
iter:   9  23:42:38  -5.79  -4.36  -422.949522    2      1      
iter:  10  23:47:22  -5.90  -4.45  -422.949346    2      1      
iter:  11  23:52:07  -6.28  -4.44  -422.949508    2      1      
iter:  12  23:56:52  -6.62  -4.46  -422.949318    2      1      
iter:  13  00:01:37  -7.01  -4.82  -422.949478    2      1      
iter:  14  00:06:21  -7.38  -4.69  -422.949415    2      1      
iter:  15  00:11:05  -7.61  -4.99  -422.949485    2      1      

Converged after 15 iterations.

Dipole moment: (-57.394378, -45.175417, 0.790291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.515831
Potential:     -145.661759
External:        +0.000000
XC:            -312.408237
Entropy (-ST):   -1.749705
Local:          +11.479532
--------------------------
Free energy:   -423.824338
Extrapolated:  -422.949485

Fermi level: -5.87459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94031    0.14636
  0   346     -5.93126    0.14178
  0   347     -5.92957    0.14091
  0   348     -5.90433    0.12751

  1   345     -5.86248    0.20878
  1   346     -5.85717    0.20291
  1   347     -5.79858    0.14161
  1   348     -5.75137    0.10035



Forces in eV/Ang:
  0 O     0.00014   -0.02000    1.15999
  1 Pt   -0.00186   -0.01231   -0.36687
  2 Pt   -0.00056   -0.01937   -0.44335
  3 O    -1.68337    0.00033   -0.71956
  4 O     1.68347    0.00042   -0.72007
  5 O    -0.00308   -0.00377   -1.39883
  6 O     0.00035   -0.00163    1.78592
  7 Pt   -0.00099   -0.00713    0.48161
  8 Pt    0.00827   -0.07671    0.78193
  9 O    -1.57065   -0.00302    0.03012
 10 O     1.57113    0.00240    0.03439
 11 O     0.00509    0.07648   -0.45590
 12 O     0.00462    0.30300   -0.18607
 13 Pt   -0.01153   -0.15407    0.00201
 14 Pt    0.00455    0.00638   -0.02353
 15 O     0.02980   -0.01278   -0.00214
 16 O    -0.02848   -0.01488   -0.00324
 17 O     0.00547   -0.02531   -0.14875
 18 O     0.00219    0.02184    0.01253
 19 Pt   -0.00709    0.14119   -0.24845
 20 Pt    0.01230   -0.00672   -0.00981
 21 O     0.07672   -0.10551    0.45799
 22 O    -0.07843   -0.10206    0.45640
 23 O     0.00419   -0.03901    0.13814
 24 O     0.00025    0.00080    1.13887
 25 Pt   -0.00098    0.02066   -0.37157
 26 Pt   -0.00017   -0.00071   -0.44436
 27 O    -1.69101    0.01385   -0.71906
 28 O     1.69100    0.01364   -0.71937
 29 O    -0.00008   -0.02818   -1.38101
 30 O     0.00006    0.00762    1.84831
 31 Pt    0.00069    0.01139    0.51608
 32 Pt    0.00274    0.09177    0.77515
 33 O    -1.61329   -0.01050    0.09170
 34 O     1.61399   -0.01588    0.09554
 35 O    -0.00156   -0.01859   -0.43444
 36 O     0.00777   -0.29066   -0.21775
 37 Pt   -0.00366    0.01962   -0.10639
 38 Pt    0.00391   -0.00331   -0.01410
 39 O    -0.03006   -0.00968    0.00387
 40 O     0.03193   -0.00706   -0.00586
 41 O     0.00068   -0.02045   -0.21524
 42 O     0.00097    0.00517    0.00063
 43 Pt   -0.01763   -0.04880   -0.20271
 44 Pt    0.03781    0.11209    0.20200
 45 O     0.03666   -0.06086    0.01005
 46 O    -0.04211   -0.06051    0.04328
 47 O     0.00991    0.05397    0.20361
 48 O    -0.00000    0.01843    1.15861
 49 Pt   -0.00022   -0.00628   -0.37092
 50 Pt   -0.00043    0.01891   -0.44116
 51 O    -1.69202   -0.01408   -0.71820
 52 O     1.69198   -0.01399   -0.71842
 53 O    -0.00004    0.02590   -1.41402
 54 O     0.00030    0.00049    1.77342
 55 Pt    0.00434   -0.01850    0.53177
 56 Pt    0.00586   -0.00108    0.69083
 57 O    -1.60419    0.01408    0.05081
 58 O     1.60379    0.01489    0.04678
 59 O    -0.00473   -0.01506   -0.59160
 60 O    -0.00269   -0.00014    0.19573
 61 Pt   -0.01971    0.12645   -0.07348
 62 Pt    0.00198   -0.02363    0.05416
 63 O     0.03958    0.00418   -0.00998
 64 O    -0.03827    0.00250   -0.00514
 65 O    -0.00825   -0.00140   -0.74046
 66 O    -0.01837    0.01730    0.03668
 67 Pt   -0.00917   -0.13938   -0.27740
 68 Pt    0.05373    0.03353   -0.59297
 69 O     0.07260    0.10584    0.33370
 70 O    -0.07874    0.10572    0.45757
 71 O     0.02411   -0.00916    0.25593
 72 N    -0.03212   -0.00533    0.02338
 73 N     0.04920   -0.06116   -0.15134
 74 O    -0.03637    0.07255    0.19077
 75 O     0.01737    0.00548    0.01368

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.807084    7.738358   24.517852    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899725    5.481737   24.760999    ( 0.0000,  0.0000,  0.0000)
  74 O      3.316916    4.813774   23.929161    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475193    8.244376   23.723649    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:38:47  -3.40   +inf  -422.994045    3      1      
iter:   2  00:43:33  -3.30  -2.85  -424.087478    4      1      
iter:   3  00:48:19  -3.51  -2.03  -422.984587    3      1      
iter:   4  00:53:05  -4.28  -2.83  -422.956442    3      1      
iter:   5  00:57:50  -4.87  -3.43  -422.950631    3      1      
iter:   6  01:02:37  -5.07  -4.00  -422.951914    3      1      
iter:   7  01:07:23  -5.52  -3.81  -422.948843    3      1      
iter:   8  01:12:06  -5.87  -4.27  -422.948883    2      1      
iter:   9  01:16:51  -6.01  -4.16  -422.949526    2      1      
iter:  10  01:21:36  -5.93  -4.11  -422.949232    2      1      
iter:  11  01:26:22  -6.12  -4.32  -422.948842    2      1      
iter:  12  01:31:07  -6.46  -4.51  -422.949128    2      1      
iter:  13  01:35:51  -6.85  -4.76  -422.949048    2      1      
iter:  14  01:40:37  -6.93  -4.62  -422.948763    2      1      
iter:  15  01:45:19  -7.08  -4.51  -422.949059    2      1      
iter:  16  01:49:58  -7.32  -4.99  -422.949113    2      1      
iter:  17  01:54:37  -7.58  -4.99  -422.948963    2      1      

Converged after 17 iterations.

Dipole moment: (-57.394443, -45.174379, 0.798504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.657398
Potential:     -145.782962
External:        +0.000000
XC:            -312.433787
Entropy (-ST):   -1.751498
Local:          +11.486138
--------------------------
Free energy:   -423.824712
Extrapolated:  -422.948963

Fermi level: -5.86741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93298    0.14629
  0   346     -5.92422    0.14185
  0   347     -5.92254    0.14099
  0   348     -5.89650    0.12716

  1   345     -5.85508    0.20855
  1   346     -5.84929    0.20215
  1   347     -5.79143    0.14165
  1   348     -5.74549    0.10137



Forces in eV/Ang:
  0 O     0.00013   -0.02002    1.15971
  1 Pt   -0.00184   -0.01231   -0.36581
  2 Pt   -0.00057   -0.01938   -0.44331
  3 O    -1.68230    0.00032   -0.71973
  4 O     1.68239    0.00041   -0.72024
  5 O    -0.00310   -0.00372   -1.39891
  6 O     0.00036   -0.00161    1.79046
  7 Pt   -0.00098   -0.00719    0.48330
  8 Pt    0.00829   -0.07694    0.78324
  9 O    -1.57073   -0.00306    0.03038
 10 O     1.57121    0.00236    0.03466
 11 O     0.00507    0.07649   -0.45570
 12 O     0.00463    0.30192   -0.18600
 13 Pt   -0.01172   -0.15498    0.00172
 14 Pt    0.00454    0.00639   -0.02361
 15 O     0.02914   -0.01281   -0.00204
 16 O    -0.02782   -0.01492   -0.00315
 17 O     0.00529   -0.02517   -0.14782
 18 O     0.00225    0.02190    0.01211
 19 Pt   -0.00716    0.14111   -0.24943
 20 Pt    0.01234   -0.00688   -0.00902
 21 O     0.07633   -0.10598    0.45738
 22 O    -0.07814   -0.10246    0.45624
 23 O     0.00430   -0.03835    0.13969
 24 O     0.00025    0.00081    1.13862
 25 Pt   -0.00098    0.02059   -0.37057
 26 Pt   -0.00017   -0.00069   -0.44428
 27 O    -1.68992    0.01387   -0.71923
 28 O     1.68991    0.01367   -0.71954
 29 O    -0.00009   -0.02810   -1.38089
 30 O     0.00008    0.00757    1.85280
 31 Pt    0.00070    0.01145    0.51777
 32 Pt    0.00280    0.09151    0.77591
 33 O    -1.61333   -0.01050    0.09203
 34 O     1.61402   -0.01589    0.09588
 35 O    -0.00156   -0.01862   -0.43429
 36 O     0.00768   -0.29085   -0.21681
 37 Pt   -0.00365    0.02190   -0.10624
 38 Pt    0.00391   -0.00329   -0.01421
 39 O    -0.03057   -0.00963    0.00359
 40 O     0.03243   -0.00703   -0.00614
 41 O     0.00045   -0.01883   -0.22049
 42 O     0.00103    0.00497    0.00033
 43 Pt   -0.01762   -0.04903   -0.20238
 44 Pt    0.03857    0.10570    0.20679
 45 O     0.03520   -0.05921    0.01267
 46 O    -0.04093   -0.05905    0.04585
 47 O     0.01002    0.05395    0.20634
 48 O    -0.00000    0.01844    1.15837
 49 Pt   -0.00019   -0.00621   -0.36989
 50 Pt   -0.00043    0.01890   -0.44111
 51 O    -1.69093   -0.01409   -0.71839
 52 O     1.69089   -0.01400   -0.71861
 53 O    -0.00007    0.02576   -1.41399
 54 O     0.00030    0.00052    1.77797
 55 Pt    0.00434   -0.01851    0.53351
 56 Pt    0.00580   -0.00056    0.69199
 57 O    -1.60422    0.01411    0.05114
 58 O     1.60383    0.01493    0.04711
 59 O    -0.00476   -0.01505   -0.59140
 60 O    -0.00251    0.00104    0.19569
 61 Pt   -0.01975    0.12502   -0.07334
 62 Pt    0.00192   -0.02368    0.05401
 63 O     0.03906    0.00421   -0.01006
 64 O    -0.03774    0.00247   -0.00528
 65 O    -0.00814   -0.00273   -0.74044
 66 O    -0.01828    0.01738    0.03644
 67 Pt   -0.00886   -0.13881   -0.27746
 68 Pt    0.05699    0.03752   -0.58606
 69 O     0.07210    0.10544    0.33636
 70 O    -0.07864    0.10481    0.46006
 71 O     0.02393   -0.00962    0.25773
 72 N    -0.00910   -0.01710   -0.00299
 73 N    -0.00559    0.11657    0.00580
 74 O     0.00569   -0.02891    0.02897
 75 O    -0.00787   -0.04398   -0.00216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.805455    7.740600   24.518813    ( 0.0000,  0.0000,  0.0000)
  73 N      2.892545    5.477764   24.762334    ( 0.0000,  0.0000,  0.0000)
  74 O      3.319397    4.812568   23.934994    ( 0.0000,  0.0000,  0.0000)
  75 O      3.475202    8.247787   23.726038    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:07  -3.46   +inf  -422.960169    3      1      
iter:   2  02:26:52  -3.98  -3.29  -422.965591    3      1      
iter:   3  02:31:38  -4.24  -2.87  -422.968156    3      1      
iter:   4  02:36:23  -4.56  -2.85  -422.951324    3      1      
iter:   5  02:41:07  -4.99  -3.81  -422.947539    3      1      
iter:   6  02:45:52  -5.30  -4.13  -422.948976    2      1      
iter:   7  02:50:37  -5.68  -4.20  -422.947634    2      1      
iter:   8  02:55:21  -5.77  -4.12  -422.948681    2      1      
iter:   9  03:00:05  -5.96  -4.11  -422.948388    2      1      
iter:  10  03:04:50  -6.39  -4.50  -422.948184    2      1      
iter:  11  03:09:35  -6.75  -4.70  -422.948501    2      1      
iter:  12  03:14:20  -6.76  -4.72  -422.948328    2      1      
iter:  13  03:19:05  -7.27  -5.04  -422.948355    2      1      
iter:  14  03:23:50  -7.64  -5.15  -422.948354    2      1      

Converged after 14 iterations.

Dipole moment: (-57.394562, -45.174043, 0.803539) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.761472
Potential:     -145.882180
External:        +0.000000
XC:            -312.436494
Entropy (-ST):   -1.752819
Local:          +11.485258
--------------------------
Free energy:   -423.824763
Extrapolated:  -422.948354

Fermi level: -5.86359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.92933    0.14637
  0   346     -5.92025    0.14177
  0   347     -5.91857    0.14091
  0   348     -5.89227    0.12694

  1   345     -5.85094    0.20819
  1   346     -5.84476    0.20136
  1   347     -5.78755    0.14158
  1   348     -5.74287    0.10231



Forces in eV/Ang:
  0 O     0.00013   -0.02003    1.15975
  1 Pt   -0.00182   -0.01227   -0.36638
  2 Pt   -0.00057   -0.01937   -0.44346
  3 O    -1.68364    0.00033   -0.71953
  4 O     1.68372    0.00042   -0.72004
  5 O    -0.00311   -0.00364   -1.39881
  6 O     0.00037   -0.00162    1.78616
  7 Pt   -0.00096   -0.00719    0.48192
  8 Pt    0.00828   -0.07713    0.78243
  9 O    -1.57052   -0.00304    0.03007
 10 O     1.57100    0.00237    0.03435
 11 O     0.00507    0.07646   -0.45589
 12 O     0.00464    0.30112   -0.18643
 13 Pt   -0.01185   -0.15563    0.00041
 14 Pt    0.00451    0.00629   -0.02378
 15 O     0.02941   -0.01280   -0.00211
 16 O    -0.02810   -0.01491   -0.00322
 17 O     0.00549   -0.02499   -0.15044
 18 O     0.00227    0.02157    0.01238
 19 Pt   -0.00727    0.14111   -0.24941
 20 Pt    0.01242   -0.00691   -0.00918
 21 O     0.07569   -0.10647    0.45824
 22 O    -0.07752   -0.10298    0.45705
 23 O     0.00430   -0.03833    0.14011
 24 O     0.00024    0.00081    1.13868
 25 Pt   -0.00098    0.02052   -0.37112
 26 Pt   -0.00018   -0.00070   -0.44439
 27 O    -1.69125    0.01386   -0.71903
 28 O     1.69124    0.01366   -0.71934
 29 O    -0.00009   -0.02806   -1.38057
 30 O     0.00009    0.00760    1.84849
 31 Pt    0.00071    0.01146    0.51630
 32 Pt    0.00284    0.09131    0.77470
 33 O    -1.61316   -0.01050    0.09177
 34 O     1.61384   -0.01589    0.09562
 35 O    -0.00156   -0.01859   -0.43458
 36 O     0.00759   -0.29153   -0.21644
 37 Pt   -0.00359    0.02372   -0.10659
 38 Pt    0.00389   -0.00321   -0.01419
 39 O    -0.03019   -0.00964    0.00394
 40 O     0.03204   -0.00706   -0.00581
 41 O    -0.00000   -0.01722   -0.22891
 42 O     0.00101    0.00511    0.00084
 43 Pt   -0.01784   -0.04917   -0.20209
 44 Pt    0.03964    0.09877    0.20725
 45 O     0.03462   -0.05791    0.01232
 46 O    -0.04039   -0.05789    0.04544
 47 O     0.01001    0.05398    0.20707
 48 O    -0.00000    0.01845    1.15839
 49 Pt   -0.00017   -0.00616   -0.37047
 50 Pt   -0.00043    0.01890   -0.44125
 51 O    -1.69226   -0.01409   -0.71819
 52 O     1.69220   -0.01401   -0.71842
 53 O    -0.00007    0.02562   -1.41383
 54 O     0.00030    0.00050    1.77372
 55 Pt    0.00433   -0.01852    0.53209
 56 Pt    0.00573   -0.00013    0.69126
 57 O    -1.60398    0.01407    0.05086
 58 O     1.60360    0.01490    0.04683
 59 O    -0.00478   -0.01506   -0.59152
 60 O    -0.00244    0.00245    0.19526
 61 Pt   -0.01976    0.12377   -0.07403
 62 Pt    0.00187   -0.02366    0.05382
 63 O     0.03957    0.00426   -0.01002
 64 O    -0.03824    0.00245   -0.00524
 65 O    -0.00793   -0.00397   -0.74541
 66 O    -0.01821    0.01749    0.03664
 67 Pt   -0.00870   -0.13857   -0.27802
 68 Pt    0.05955    0.04238   -0.58358
 69 O     0.07168    0.10521    0.33817
 70 O    -0.07853    0.10428    0.46140
 71 O     0.02394   -0.00938    0.25793
 72 N     0.01318    0.03278   -0.01968
 73 N    -0.06793    0.11153    0.11990
 74 O     0.03951   -0.09974   -0.04452
 75 O    -0.04506   -0.07608    0.01830

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
           O   Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.803994    7.742936   24.519607    ( 0.0000,  0.0000,  0.0000)
  73 N      2.884953    5.474348   24.764517    ( 0.0000,  0.0000,  0.0000)
  74 O      3.322105    4.810738   23.939910    ( 0.0000,  0.0000,  0.0000)
  75 O      3.474861    8.250791   23.728272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:00:41  -3.48   +inf  -422.949593    3      1      
iter:   2  04:05:25  -3.79  -3.08  -423.118774    3      1      
iter:   3  04:10:11  -4.08  -2.49  -422.994561    3      1      
iter:   4  04:14:56  -4.45  -2.84  -422.946148    3      1      
iter:   5  04:19:40  -5.08  -3.74  -422.949771    3      1      
iter:   6  04:24:24  -5.34  -3.89  -422.947782    3      1      
iter:   7  04:29:09  -5.67  -4.36  -422.948242    2      1      
iter:   8  04:33:54  -5.98  -4.34  -422.948500    2      1      
iter:   9  04:38:38  -6.08  -3.95  -422.948455    2      1      
iter:  10  04:43:23  -6.21  -4.51  -422.947814    2      1      
iter:  11  04:48:08  -6.54  -4.51  -422.948238    2      1      
iter:  12  04:52:52  -6.89  -4.83  -422.948213    2      1      
iter:  13  04:57:37  -7.13  -4.71  -422.948072    2      1      
iter:  14  05:02:21  -7.39  -4.59  -422.948025    2      1      
iter:  15  05:07:04  -7.53  -4.94  -422.948180    2      1      

Converged after 15 iterations.

Dipole moment: (-57.394614, -45.171536, 0.804410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.623636
Potential:     -145.786936
External:        +0.000000
XC:            -312.389656
Entropy (-ST):   -1.754359
Local:          +11.481955
--------------------------
Free energy:   -423.825360
Extrapolated:  -422.948180

Fermi level: -5.86276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.92850    0.14637
  0   346     -5.91948    0.14181
  0   347     -5.91780    0.14094
  0   348     -5.89081    0.12660

  1   345     -5.84994    0.20800
  1   346     -5.84323    0.20059
  1   347     -5.78675    0.14161
  1   348     -5.74334    0.10334



Forces in eV/Ang:
  0 O     0.00013   -0.02003    1.15980
  1 Pt   -0.00180   -0.01224   -0.36634
  2 Pt   -0.00057   -0.01938   -0.44355
  3 O    -1.68342    0.00032   -0.71955
  4 O     1.68350    0.00042   -0.72007
  5 O    -0.00311   -0.00363   -1.39897
  6 O     0.00037   -0.00165    1.78682
  7 Pt   -0.00095   -0.00717    0.48197
  8 Pt    0.00829   -0.07725    0.78270
  9 O    -1.57045   -0.00302    0.03009
 10 O     1.57094    0.00239    0.03437
 11 O     0.00506    0.07645   -0.45574
 12 O     0.00463    0.30079   -0.18677
 13 Pt   -0.01197   -0.15628   -0.00003
 14 Pt    0.00449    0.00637   -0.02355
 15 O     0.02940   -0.01278   -0.00207
 16 O    -0.02810   -0.01490   -0.00317
 17 O     0.00548   -0.02495   -0.14899
 18 O     0.00227    0.02139    0.01204
 19 Pt   -0.00742    0.14096   -0.25028
 20 Pt    0.01245   -0.00632   -0.01069
 21 O     0.07530   -0.10728    0.45820
 22 O    -0.07718   -0.10364    0.45727
 23 O     0.00437   -0.03872    0.13918
 24 O     0.00024    0.00081    1.13874
 25 Pt   -0.00098    0.02046   -0.37113
 26 Pt   -0.00018   -0.00069   -0.44447
 27 O    -1.69102    0.01386   -0.71907
 28 O     1.69100    0.01366   -0.71937
 29 O    -0.00008   -0.02799   -1.38070
 30 O     0.00010    0.00759    1.84910
 31 Pt    0.00072    0.01149    0.51639
 32 Pt    0.00289    0.09108    0.77474
 33 O    -1.61307   -0.01052    0.09182
 34 O     1.61374   -0.01592    0.09567
 35 O    -0.00156   -0.01860   -0.43447
 36 O     0.00749   -0.29192   -0.21640
 37 Pt   -0.00354    0.02482   -0.10664
 38 Pt    0.00386   -0.00324   -0.01389
 39 O    -0.03022   -0.00965    0.00388
 40 O     0.03206   -0.00708   -0.00589
 41 O    -0.00023   -0.01590   -0.23053
 42 O     0.00103    0.00508    0.00053
 43 Pt   -0.01759   -0.04899   -0.20236
 44 Pt    0.03945    0.09371    0.21497
 45 O     0.03376   -0.05781    0.01064
 46 O    -0.03974   -0.05743    0.04480
 47 O     0.01063    0.05456    0.20561
 48 O    -0.00000    0.01845    1.15845
 49 Pt   -0.00015   -0.00613   -0.37049
 50 Pt   -0.00042    0.01890   -0.44134
 51 O    -1.69203   -0.01408   -0.71823
 52 O     1.69197   -0.01400   -0.71846
 53 O    -0.00009    0.02553   -1.41392
 54 O     0.00029    0.00054    1.77428
 55 Pt    0.00433   -0.01855    0.53216
 56 Pt    0.00568    0.00025    0.69142
 57 O    -1.60385    0.01408    0.05090
 58 O     1.60348    0.01491    0.04688
 59 O    -0.00481   -0.01504   -0.59148
 60 O    -0.00229    0.00317    0.19498
 61 Pt   -0.01973    0.12313   -0.07433
 62 Pt    0.00181   -0.02371    0.05417
 63 O     0.03962    0.00429   -0.01004
 64 O    -0.03829    0.00242   -0.00528
 65 O    -0.00776   -0.00494   -0.74603
 66 O    -0.01815    0.01755    0.03656
 67 Pt   -0.00833   -0.13869   -0.27733
 68 Pt    0.06204    0.04487   -0.57978
 69 O     0.07148    0.10590    0.33931
 70 O    -0.07860    0.10439    0.46294
 71 O     0.02379   -0.00921    0.25727
 72 N     0.02200    0.01411   -0.02892
 73 N    -0.04690    0.04934    0.02032
 74 O     0.00418   -0.03977    0.02502
 75 O    -0.06108   -0.09139    0.01449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.802525    7.745087   24.520373    ( 0.0000,  0.0000,  0.0000)
  73 N      2.877645    5.470595   24.765877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.324454    4.809353   23.945399    ( 0.0000,  0.0000,  0.0000)
  75 O      3.474391    8.253551   23.730469    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:34:27  -3.49   +inf  -422.956598    3      1      
iter:   2  05:39:11  -3.79  -3.15  -423.228107    3      1      
iter:   3  05:43:57  -4.07  -2.32  -422.953206    3      1      
iter:   4  05:48:42  -4.57  -3.63  -422.949773    3      1      
iter:   5  05:53:26  -5.02  -3.62  -422.947617    2      1      
iter:   6  05:58:11  -5.30  -3.97  -422.947957    2      1      
iter:   7  06:02:56  -5.61  -4.29  -422.948065    2      1      
iter:   8  06:07:40  -5.86  -4.42  -422.947875    2      1      
iter:   9  06:12:24  -6.20  -4.55  -422.948213    2      1      
iter:  10  06:17:09  -6.59  -4.72  -422.947879    2      1      
iter:  11  06:21:54  -6.78  -4.72  -422.947958    2      1      
iter:  12  06:26:38  -6.89  -4.40  -422.948134    2      1      
iter:  13  06:31:23  -7.13  -4.51  -422.948193    2      1      
iter:  14  06:36:09  -7.53  -5.03  -422.948080    2      1      

Converged after 14 iterations.

Dipole moment: (-57.394809, -45.169693, 0.808843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.638530
Potential:     -145.806318
External:        +0.000000
XC:            -312.387371
Entropy (-ST):   -1.755945
Local:          +11.485052
--------------------------
Free energy:   -423.826052
Extrapolated:  -422.948080

Fermi level: -5.85888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.92452    0.14633
  0   346     -5.91563    0.14182
  0   347     -5.91396    0.14096
  0   348     -5.88644    0.12633

  1   345     -5.84601    0.20795
  1   346     -5.83864    0.19981
  1   347     -5.78285    0.14159
  1   348     -5.74079    0.10440



Forces in eV/Ang:
  0 O     0.00013   -0.02003    1.15953
  1 Pt   -0.00178   -0.01221   -0.36552
  2 Pt   -0.00057   -0.01938   -0.44300
  3 O    -1.68304    0.00032   -0.71953
  4 O     1.68311    0.00042   -0.72004
  5 O    -0.00312   -0.00360   -1.39890
  6 O     0.00038   -0.00165    1.78884
  7 Pt   -0.00093   -0.00718    0.48270
  8 Pt    0.00830   -0.07740    0.78349
  9 O    -1.57065   -0.00304    0.03027
 10 O     1.57114    0.00237    0.03455
 11 O     0.00505    0.07646   -0.45547
 12 O     0.00463    0.30019   -0.18668
 13 Pt   -0.01210   -0.15698   -0.00079
 14 Pt    0.00448    0.00645   -0.02374
 15 O     0.02908   -0.01276   -0.00193
 16 O    -0.02779   -0.01489   -0.00306
 17 O     0.00549   -0.02473   -0.14987
 18 O     0.00230    0.02153    0.01228
 19 Pt   -0.00756    0.14100   -0.25088
 20 Pt    0.01254   -0.00576   -0.01018
 21 O     0.07508   -0.10783    0.45858
 22 O    -0.07704   -0.10407    0.45772
 23 O     0.00441   -0.03833    0.14033
 24 O     0.00024    0.00081    1.13848
 25 Pt   -0.00098    0.02041   -0.37036
 26 Pt   -0.00019   -0.00069   -0.44392
 27 O    -1.69064    0.01387   -0.71903
 28 O     1.69062    0.01367   -0.71935
 29 O    -0.00009   -0.02793   -1.38047
 30 O     0.00011    0.00758    1.85106
 31 Pt    0.00072    0.01151    0.51715
 32 Pt    0.00294    0.09088    0.77523
 33 O    -1.61326   -0.01053    0.09205
 34 O     1.61391   -0.01593    0.09590
 35 O    -0.00156   -0.01860   -0.43426
 36 O     0.00742   -0.29230   -0.21561
 37 Pt   -0.00353    0.02631   -0.10685
 38 Pt    0.00386   -0.00326   -0.01401
 39 O    -0.03050   -0.00961    0.00391
 40 O     0.03233   -0.00706   -0.00587
 41 O    -0.00054   -0.01441   -0.23581
 42 O     0.00108    0.00494    0.00093
 43 Pt   -0.01772   -0.04881   -0.20180
 44 Pt    0.04094    0.08709    0.21944
 45 O     0.03279   -0.05646    0.01228
 46 O    -0.03888   -0.05615    0.04645
 47 O     0.01068    0.05479    0.20694
 48 O    -0.00000    0.01845    1.15818
 49 Pt   -0.00014   -0.00610   -0.36971
 50 Pt   -0.00042    0.01889   -0.44079
 51 O    -1.69164   -0.01410   -0.71820
 52 O     1.69159   -0.01401   -0.71843
 53 O    -0.00010    0.02542   -1.41378
 54 O     0.00029    0.00055    1.77629
 55 Pt    0.00432   -0.01856    0.53292
 56 Pt    0.00563    0.00064    0.69220
 57 O    -1.60400    0.01410    0.05114
 58 O     1.60364    0.01494    0.04712
 59 O    -0.00483   -0.01505   -0.59123
 60 O    -0.00218    0.00416    0.19505
 61 Pt   -0.01973    0.12216   -0.07481
 62 Pt    0.00175   -0.02377    0.05395
 63 O     0.03938    0.00428   -0.00995
 64 O    -0.03803    0.00235   -0.00524
 65 O    -0.00762   -0.00598   -0.74849
 66 O    -0.01812    0.01748    0.03698
 67 Pt   -0.00822   -0.13878   -0.27700
 68 Pt    0.06403    0.04787   -0.57688
 69 O     0.07128    0.10564    0.34207
 70 O    -0.07862    0.10375    0.46548
 71 O     0.02363   -0.00958    0.25879
 72 N     0.02317    0.01762   -0.01395
 73 N    -0.06735    0.06724    0.01956
 74 O     0.02959   -0.08128   -0.00482
 75 O    -0.06750   -0.07322    0.01908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.801056    7.747238   24.521136    ( 0.0000,  0.0000,  0.0000)
  73 N      2.870337    5.466842   24.767237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.326800    4.807971   23.950891    ( 0.0000,  0.0000,  0.0000)
  75 O      3.473921    8.256308   23.732667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:48  -3.49   +inf  -422.956521    3      1      
iter:   2  07:22:32  -3.91  -3.30  -423.077560    3      1      
iter:   3  07:27:17  -4.19  -2.47  -422.951026    3      1      
iter:   4  07:32:03  -4.74  -3.35  -422.948943    3      1      
iter:   5  07:36:48  -5.03  -4.04  -422.947400    3      1      
iter:   6  07:41:32  -5.30  -4.29  -422.947586    2      1      
iter:   7  07:46:20  -5.72  -4.48  -422.947364    2      1      
iter:   8  07:51:09  -6.02  -4.25  -422.948183    2      1      
iter:   9  07:55:53  -6.41  -4.66  -422.947989    2      1      
iter:  10  08:00:38  -6.63  -4.50  -422.947949    2      1      
iter:  11  08:05:23  -6.66  -4.05  -422.947857    2      1      
iter:  12  08:10:07  -6.87  -4.51  -422.948205    2      1      
iter:  13  08:14:51  -7.23  -4.78  -422.947981    2      1      
iter:  14  08:19:37  -7.69  -5.14  -422.947972    2      1      

Converged after 14 iterations.

Dipole moment: (-57.394954, -45.167803, 0.813199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.677488
Potential:     -145.847341
External:        +0.000000
XC:            -312.383920
Entropy (-ST):   -1.757382
Local:          +11.484492
--------------------------
Free energy:   -423.826662
Extrapolated:  -422.947972

Fermi level: -5.85534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.92100    0.14634
  0   346     -5.91201    0.14178
  0   347     -5.91034    0.14092
  0   348     -5.88248    0.12610

  1   345     -5.84236    0.20782
  1   346     -5.83434    0.19898
  1   347     -5.77925    0.14154
  1   348     -5.73858    0.10547



Forces in eV/Ang:
  0 O     0.00013   -0.02003    1.15937
  1 Pt   -0.00176   -0.01218   -0.36564
  2 Pt   -0.00058   -0.01938   -0.44321
  3 O    -1.68342    0.00032   -0.71964
  4 O     1.68349    0.00042   -0.72016
  5 O    -0.00312   -0.00357   -1.39922
  6 O     0.00038   -0.00167    1.78719
  7 Pt   -0.00092   -0.00719    0.48220
  8 Pt    0.00830   -0.07754    0.78347
  9 O    -1.57069   -0.00304    0.03003
 10 O     1.57119    0.00236    0.03432
 11 O     0.00505    0.07645   -0.45588
 12 O     0.00461    0.29962   -0.18722
 13 Pt   -0.01221   -0.15764   -0.00181
 14 Pt    0.00446    0.00645   -0.02401
 15 O     0.02910   -0.01275   -0.00199
 16 O    -0.02782   -0.01487   -0.00313
 17 O     0.00560   -0.02463   -0.15163
 18 O     0.00233    0.02136    0.01252
 19 Pt   -0.00767    0.14110   -0.25120
 20 Pt    0.01258   -0.00536   -0.00980
 21 O     0.07482   -0.10836    0.45934
 22 O    -0.07681   -0.10454    0.45848
 23 O     0.00442   -0.03821    0.14120
 24 O     0.00024    0.00081    1.13834
 25 Pt   -0.00098    0.02035   -0.37050
 26 Pt   -0.00020   -0.00069   -0.44410
 27 O    -1.69101    0.01387   -0.71916
 28 O     1.69099    0.01367   -0.71947
 29 O    -0.00009   -0.02788   -1.38065
 30 O     0.00012    0.00760    1.84941
 31 Pt    0.00073    0.01154    0.51662
 32 Pt    0.00299    0.09071    0.77488
 33 O    -1.61331   -0.01052    0.09184
 34 O     1.61395   -0.01593    0.09570
 35 O    -0.00156   -0.01859   -0.43468
 36 O     0.00732   -0.29269   -0.21553
 37 Pt   -0.00349    0.02773   -0.10727
 38 Pt    0.00385   -0.00322   -0.01420
 39 O    -0.03045   -0.00959    0.00403
 40 O     0.03226   -0.00705   -0.00578
 41 O    -0.00081   -0.01290   -0.24158
 42 O     0.00107    0.00495    0.00140
 43 Pt   -0.01783   -0.04870   -0.20124
 44 Pt    0.04207    0.08078    0.22323
 45 O     0.03211   -0.05541    0.01279
 46 O    -0.03828   -0.05519    0.04699
 47 O     0.01069    0.05483    0.20774
 48 O    -0.00000    0.01845    1.15803
 49 Pt   -0.00012   -0.00607   -0.36985
 50 Pt   -0.00042    0.01890   -0.44098
 51 O    -1.69201   -0.01410   -0.71833
 52 O     1.69195   -0.01401   -0.71857
 53 O    -0.00011    0.02531   -1.41402
 54 O     0.00028    0.00055    1.77465
 55 Pt    0.00431   -0.01858    0.53241
 56 Pt    0.00558    0.00100    0.69216
 57 O    -1.60401    0.01409    0.05094
 58 O     1.60366    0.01494    0.04692
 59 O    -0.00485   -0.01506   -0.59162
 60 O    -0.00210    0.00513    0.19452
 61 Pt   -0.01972    0.12120   -0.07532
 62 Pt    0.00171   -0.02380    0.05368
 63 O     0.03951    0.00429   -0.00998
 64 O    -0.03815    0.00228   -0.00531
 65 O    -0.00734   -0.00701   -0.75192
 66 O    -0.01806    0.01756    0.03731
 67 Pt   -0.00808   -0.13894   -0.27713
 68 Pt    0.06591    0.05105   -0.57445
 69 O     0.07117    0.10551    0.34403
 70 O    -0.07868    0.10336    0.46711
 71 O     0.02352   -0.00943    0.25983
 72 N     0.02712    0.02695    0.00254
 73 N    -0.04662    0.10064    0.03072
 74 O     0.04802   -0.10237   -0.03335
 75 O    -0.07579   -0.05386    0.02929

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.799486    7.749204   24.522010    ( 0.0000,  0.0000,  0.0000)
  73 N      2.864453    5.464305   24.768485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.328724    4.806899   23.956247    ( 0.0000,  0.0000,  0.0000)
  75 O      3.473410    8.258659   23.734902    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:56:29  -3.60   +inf  -422.977418    3      1      
iter:   2  09:01:15  -3.46  -2.91  -423.849753    3      1      
iter:   3  09:06:00  -3.78  -2.08  -422.947878    3      1      
iter:   4  09:10:44  -4.55  -3.79  -422.950080    3      1      
iter:   5  09:15:28  -4.85  -3.80  -422.948853    3      1      
iter:   6  09:20:12  -5.34  -3.83  -422.946808    2      1      
iter:   7  09:24:56  -5.57  -4.05  -422.947873    2      1      
iter:   8  09:29:41  -5.99  -4.37  -422.947358    2      1      
iter:   9  09:34:24  -6.07  -4.32  -422.947868    2      1      
iter:  10  09:39:09  -6.44  -4.69  -422.947676    2      1      
iter:  11  09:43:53  -6.73  -4.53  -422.947633    2      1      
iter:  12  09:48:37  -6.92  -4.53  -422.947815    2      1      
iter:  13  09:53:21  -7.11  -4.98  -422.947734    2      1      
iter:  14  09:58:06  -7.55  -5.03  -422.947751    2      1      

Converged after 14 iterations.

Dipole moment: (-57.395101, -45.166289, 0.817099) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.740841
Potential:     -145.907180
External:        +0.000000
XC:            -312.386689
Entropy (-ST):   -1.758453
Local:          +11.484503
--------------------------
Free energy:   -423.826977
Extrapolated:  -422.947751

Fermi level: -5.85201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91771    0.14635
  0   346     -5.90879    0.14183
  0   347     -5.90712    0.14098
  0   348     -5.87871    0.12585

  1   345     -5.83898    0.20776
  1   346     -5.83033    0.19822
  1   347     -5.77600    0.14161
  1   348     -5.73631    0.10631



Forces in eV/Ang:
  0 O     0.00013   -0.02003    1.15922
  1 Pt   -0.00174   -0.01215   -0.36548
  2 Pt   -0.00058   -0.01938   -0.44346
  3 O    -1.68312    0.00032   -0.71969
  4 O     1.68318    0.00042   -0.72020
  5 O    -0.00312   -0.00355   -1.39921
  6 O     0.00038   -0.00167    1.78856
  7 Pt   -0.00090   -0.00719    0.48283
  8 Pt    0.00831   -0.07766    0.78405
  9 O    -1.57058   -0.00304    0.03015
 10 O     1.57107    0.00235    0.03445
 11 O     0.00504    0.07644   -0.45539
 12 O     0.00461    0.29907   -0.18739
 13 Pt   -0.01234   -0.15818   -0.00176
 14 Pt    0.00446    0.00645   -0.02362
 15 O     0.02897   -0.01280   -0.00179
 16 O    -0.02768   -0.01491   -0.00295
 17 O     0.00550   -0.02454   -0.14992
 18 O     0.00238    0.02137    0.01253
 19 Pt   -0.00771    0.14107   -0.25163
 20 Pt    0.01260   -0.00503   -0.00912
 21 O     0.07434   -0.10911    0.45929
 22 O    -0.07640   -0.10520    0.45856
 23 O     0.00440   -0.03813    0.14170
 24 O     0.00024    0.00080    1.13818
 25 Pt   -0.00098    0.02030   -0.37037
 26 Pt   -0.00020   -0.00069   -0.44433
 27 O    -1.69071    0.01387   -0.71921
 28 O     1.69068    0.01367   -0.71952
 29 O    -0.00009   -0.02783   -1.38050
 30 O     0.00013    0.00760    1.85076
 31 Pt    0.00074    0.01155    0.51724
 32 Pt    0.00303    0.09056    0.77517
 33 O    -1.61320   -0.01053    0.09198
 34 O     1.61383   -0.01594    0.09585
 35 O    -0.00156   -0.01858   -0.43422
 36 O     0.00728   -0.29325   -0.21514
 37 Pt   -0.00349    0.02881   -0.10679
 38 Pt    0.00383   -0.00319   -0.01368
 39 O    -0.03053   -0.00957    0.00412
 40 O     0.03234   -0.00705   -0.00568
 41 O    -0.00103   -0.01143   -0.24544
 42 O     0.00103    0.00488    0.00142
 43 Pt   -0.01806   -0.04871   -0.20087
 44 Pt    0.04366    0.07474    0.22411
 45 O     0.03101   -0.05444    0.01327
 46 O    -0.03717   -0.05444    0.04710
 47 O     0.01040    0.05458    0.20811
 48 O    -0.00000    0.01845    1.15787
 49 Pt   -0.00010   -0.00604   -0.36971
 50 Pt   -0.00042    0.01890   -0.44123
 51 O    -1.69170   -0.01410   -0.71837
 52 O     1.69164   -0.01402   -0.71862
 53 O    -0.00012    0.02523   -1.41394
 54 O     0.00028    0.00055    1.77602
 55 Pt    0.00431   -0.01859    0.53305
 56 Pt    0.00554    0.00131    0.69273
 57 O    -1.60386    0.01410    0.05111
 58 O     1.60352    0.01494    0.04709
 59 O    -0.00487   -0.01506   -0.59118
 60 O    -0.00203    0.00622    0.19449
 61 Pt   -0.01973    0.12050   -0.07480
 62 Pt    0.00169   -0.02383    0.05423
 63 O     0.03943    0.00436   -0.00975
 64 O    -0.03807    0.00229   -0.00511
 65 O    -0.00723   -0.00797   -0.75264
 66 O    -0.01797    0.01754    0.03743
 67 Pt   -0.00809   -0.13878   -0.27812
 68 Pt    0.06748    0.05447   -0.57386
 69 O     0.07093    0.10569    0.34492
 70 O    -0.07854    0.10343    0.46768
 71 O     0.02341   -0.00908    0.26025
 72 N     0.02512    0.05097    0.02181
 73 N    -0.04234    0.12456    0.06838
 74 O     0.07590   -0.12396   -0.06317
 75 O    -0.07889   -0.03827    0.03704

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.797960    7.751467   24.522897    ( 0.0000,  0.0000,  0.0000)
  73 N      2.859303    5.462241   24.770457    ( 0.0000,  0.0000,  0.0000)
  74 O      3.330667    4.806181   23.961170    ( 0.0000,  0.0000,  0.0000)
  75 O      3.472856    8.260865   23.737041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:39:52  -3.69   +inf  -422.947729    2      1      
iter:   2  10:44:38  -4.33  -3.69  -422.963242    2      1      
iter:   3  10:49:23  -4.69  -2.90  -422.948523    2      1      
iter:   4  10:54:09  -5.01  -3.93  -422.947108    3      1      
iter:   5  10:58:54  -5.23  -4.02  -422.947390    2      1      
iter:   6  11:03:39  -5.54  -4.43  -422.947692    2      1      
iter:   7  11:08:24  -5.93  -4.60  -422.947223    2      1      
iter:   8  11:13:09  -6.37  -4.54  -422.947585    2      1      
iter:   9  11:17:53  -6.64  -4.74  -422.947360    2      1      
iter:  10  11:22:39  -6.99  -4.75  -422.947524    2      1      
iter:  11  11:27:23  -6.88  -4.20  -422.947435    2      1      
iter:  12  11:32:07  -7.48  -5.18  -422.947459    2      1      

Converged after 12 iterations.

Dipole moment: (-57.395244, -45.163971, 0.819957) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.749758
Potential:     -145.923680
External:        +0.000000
XC:            -312.377720
Entropy (-ST):   -1.759638
Local:          +11.484003
--------------------------
Free energy:   -423.827278
Extrapolated:  -422.947459

Fermi level: -5.84953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91517    0.14633
  0   346     -5.90633    0.14184
  0   347     -5.90466    0.14099
  0   348     -5.87591    0.12568

  1   345     -5.83648    0.20774
  1   346     -5.82735    0.19768
  1   347     -5.77351    0.14161
  1   348     -5.73483    0.10713



Forces in eV/Ang:
  0 O     0.00013   -0.02005    1.15915
  1 Pt   -0.00173   -0.01214   -0.36519
  2 Pt   -0.00058   -0.01939   -0.44307
  3 O    -1.68296    0.00031   -0.71951
  4 O     1.68302    0.00041   -0.72003
  5 O    -0.00313   -0.00352   -1.39916
  6 O     0.00039   -0.00167    1.78918
  7 Pt   -0.00089   -0.00721    0.48294
  8 Pt    0.00831   -0.07769    0.78435
  9 O    -1.57053   -0.00303    0.03030
 10 O     1.57103    0.00236    0.03460
 11 O     0.00504    0.07647   -0.45548
 12 O     0.00463    0.29874   -0.18770
 13 Pt   -0.01241   -0.15873   -0.00239
 14 Pt    0.00443    0.00642   -0.02363
 15 O     0.02883   -0.01274   -0.00172
 16 O    -0.02755   -0.01486   -0.00286
 17 O     0.00548   -0.02453   -0.15048
 18 O     0.00239    0.02107    0.01205
 19 Pt   -0.00788    0.14130   -0.25253
 20 Pt    0.01270   -0.00493   -0.00967
 21 O     0.07386   -0.10954    0.45983
 22 O    -0.07596   -0.10555    0.45909
 23 O     0.00442   -0.03837    0.14169
 24 O     0.00023    0.00082    1.13813
 25 Pt   -0.00098    0.02028   -0.37008
 26 Pt   -0.00020   -0.00067   -0.44392
 27 O    -1.69054    0.01388   -0.71903
 28 O     1.69051    0.01368   -0.71934
 29 O    -0.00009   -0.02778   -1.38033
 30 O     0.00014    0.00761    1.85132
 31 Pt    0.00074    0.01158    0.51733
 32 Pt    0.00307    0.09043    0.77522
 33 O    -1.61316   -0.01052    0.09216
 34 O     1.61379   -0.01595    0.09602
 35 O    -0.00156   -0.01857   -0.43441
 36 O     0.00723   -0.29365   -0.21496
 37 Pt   -0.00345    0.02969   -0.10710
 38 Pt    0.00380   -0.00319   -0.01361
 39 O    -0.03062   -0.00959    0.00413
 40 O     0.03242   -0.00707   -0.00567
 41 O    -0.00125   -0.01026   -0.24912
 42 O     0.00103    0.00503    0.00110
 43 Pt   -0.01813   -0.04856   -0.20097
 44 Pt    0.04428    0.07062    0.22627
 45 O     0.03051   -0.05378    0.01315
 46 O    -0.03666   -0.05368    0.04728
 47 O     0.01061    0.05494    0.20801
 48 O    -0.00000    0.01845    1.15781
 49 Pt   -0.00009   -0.00602   -0.36941
 50 Pt   -0.00042    0.01889   -0.44083
 51 O    -1.69154   -0.01410   -0.71819
 52 O     1.69148   -0.01402   -0.71844
 53 O    -0.00012    0.02514   -1.41381
 54 O     0.00028    0.00053    1.77656
 55 Pt    0.00431   -0.01861    0.53313
 56 Pt    0.00550    0.00149    0.69289
 57 O    -1.60380    0.01408    0.05127
 58 O     1.60347    0.01493    0.04726
 59 O    -0.00489   -0.01510   -0.59129
 60 O    -0.00195    0.00695    0.19430
 61 Pt   -0.01965    0.12004   -0.07495
 62 Pt    0.00164   -0.02380    0.05419
 63 O     0.03941    0.00435   -0.00969
 64 O    -0.03806    0.00222   -0.00507
 65 O    -0.00710   -0.00877   -0.75601
 66 O    -0.01793    0.01763    0.03704
 67 Pt   -0.00803   -0.13913   -0.27862
 68 Pt    0.06880    0.05672   -0.57338
 69 O     0.07058    0.10571    0.34642
 70 O    -0.07826    0.10319    0.46900
 71 O     0.02332   -0.00897    0.26050
 72 N     0.02185    0.04964    0.04679
 73 N    -0.02729    0.12530    0.05877
 74 O     0.07663   -0.10594   -0.05414
 75 O    -0.07381   -0.02879    0.03243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.796582    7.753634   24.523947    ( 0.0000,  0.0000,  0.0000)
  73 N      2.855572    5.459805   24.772269    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331826    4.807518   23.967068    ( 0.0000,  0.0000,  0.0000)
  75 O      3.472450    8.262532   23.738774    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:54  -3.66   +inf  -423.010210    3      1      
iter:   2  12:18:40  -3.33  -2.83  -423.968093    4      1      
iter:   3  12:23:26  -3.41  -2.06  -423.122116    4      1      
iter:   4  12:28:13  -3.95  -2.46  -422.956494    3      1      
iter:   5  12:32:59  -4.80  -3.45  -422.948816    3      1      
iter:   6  12:37:45  -5.08  -3.87  -422.951421    3      1      
iter:   7  12:42:30  -5.49  -3.67  -422.946284    3      1      
iter:   8  12:47:16  -5.87  -4.15  -422.946199    2      1      
iter:   9  12:52:02  -6.11  -4.01  -422.947177    2      1      
iter:  10  12:56:47  -6.13  -3.85  -422.946892    2      1      
iter:  11  13:01:31  -6.01  -4.36  -422.946161    2      1      
iter:  12  13:06:15  -6.14  -4.47  -422.946560    2      1      
iter:  13  13:10:59  -6.63  -4.61  -422.946588    2      1      
iter:  14  13:15:43  -6.66  -4.56  -422.946239    2      1      
iter:  15  13:20:27  -6.72  -4.47  -422.946423    2      1      
iter:  16  13:25:10  -6.96  -4.86  -422.946723    2      1      
iter:  17  13:29:54  -7.27  -4.79  -422.946479    2      1      
iter:  18  13:34:35  -7.56  -5.04  -422.946475    2      1      

Converged after 18 iterations.

Dipole moment: (-57.395157, -45.163913, 0.829378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +25.043893
Potential:     -146.155695
External:        +0.000000
XC:            -312.442134
Entropy (-ST):   -1.760506
Local:          +11.487713
--------------------------
Free energy:   -423.826728
Extrapolated:  -422.946475

Fermi level: -5.84181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90750    0.14635
  0   346     -5.89855    0.14181
  0   347     -5.89688    0.14095
  0   348     -5.86806    0.12561

  1   345     -5.82879    0.20777
  1   346     -5.81914    0.19714
  1   347     -5.76575    0.14156
  1   348     -5.72791    0.10778



Forces in eV/Ang:
  0 O     0.00012   -0.02004    1.15894
  1 Pt   -0.00172   -0.01212   -0.36509
  2 Pt   -0.00059   -0.01938   -0.44371
  3 O    -1.68328    0.00031   -0.71987
  4 O     1.68334    0.00042   -0.72039
  5 O    -0.00312   -0.00348   -1.39933
  6 O     0.00038   -0.00168    1.78831
  7 Pt   -0.00088   -0.00722    0.48234
  8 Pt    0.00830   -0.07787    0.78409
  9 O    -1.57072   -0.00305    0.02993
 10 O     1.57122    0.00234    0.03423
 11 O     0.00504    0.07643   -0.45616
 12 O     0.00454    0.29784   -0.18842
 13 Pt   -0.01247   -0.15913   -0.00393
 14 Pt    0.00444    0.00650   -0.02429
 15 O     0.02878   -0.01282   -0.00205
 16 O    -0.02751   -0.01493   -0.00325
 17 O     0.00559   -0.02434   -0.15321
 18 O     0.00241    0.02124    0.01210
 19 Pt   -0.00786    0.14132   -0.25318
 20 Pt    0.01266   -0.00507   -0.00748
 21 O     0.07415   -0.10977    0.45916
 22 O    -0.07633   -0.10571    0.45865
 23 O     0.00443   -0.03749    0.14394
 24 O     0.00023    0.00082    1.13792
 25 Pt   -0.00098    0.02020   -0.37002
 26 Pt   -0.00021   -0.00068   -0.44453
 27 O    -1.69085    0.01388   -0.71939
 28 O     1.69082    0.01368   -0.71971
 29 O    -0.00009   -0.02776   -1.38036
 30 O     0.00014    0.00757    1.85043
 31 Pt    0.00075    0.01159    0.51672
 32 Pt    0.00311    0.09031    0.77454
 33 O    -1.61335   -0.01053    0.09184
 34 O     1.61397   -0.01597    0.09571
 35 O    -0.00156   -0.01857   -0.43506
 36 O     0.00711   -0.29337   -0.21509
 37 Pt   -0.00342    0.03099   -0.10814
 38 Pt    0.00381   -0.00319   -0.01424
 39 O    -0.03062   -0.00953    0.00388
 40 O     0.03242   -0.00703   -0.00596
 41 O    -0.00117   -0.00920   -0.25576
 42 O     0.00103    0.00483    0.00118
 43 Pt   -0.01823   -0.04885   -0.20065
 44 Pt    0.04531    0.06657    0.22708
 45 O     0.02966   -0.05221    0.01667
 46 O    -0.03595   -0.05240    0.05004
 47 O     0.01045    0.05441    0.21141
 48 O    -0.00001    0.01844    1.15759
 49 Pt   -0.00008   -0.00596   -0.36935
 50 Pt   -0.00042    0.01890   -0.44146
 51 O    -1.69185   -0.01410   -0.71857
 52 O     1.69178   -0.01402   -0.71882
 53 O    -0.00012    0.02507   -1.41400
 54 O     0.00027    0.00058    1.77572
 55 Pt    0.00430   -0.01860    0.53257
 56 Pt    0.00546    0.00182    0.69267
 57 O    -1.60395    0.01411    0.05097
 58 O     1.60363    0.01496    0.04695
 59 O    -0.00490   -0.01507   -0.59191
 60 O    -0.00196    0.00752    0.19330
 61 Pt   -0.01963    0.11903   -0.07569
 62 Pt    0.00162   -0.02388    0.05357
 63 O     0.03927    0.00442   -0.01008
 64 O    -0.03792    0.00224   -0.00552
 65 O    -0.00669   -0.00948   -0.75804
 66 O    -0.01791    0.01762    0.03711
 67 Pt   -0.00800   -0.13852   -0.27995
 68 Pt    0.06956    0.05844   -0.56963
 69 O     0.07084    0.10506    0.34809
 70 O    -0.07847    0.10250    0.47030
 71 O     0.02325   -0.00920    0.26265
 72 N     0.01786    0.03197    0.06504
 73 N    -0.16737    0.31051    0.26833
 74 O     0.18129   -0.24802   -0.25295
 75 O    -0.06991   -0.03023    0.02283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.795064    7.755765   24.525102    ( 0.0000,  0.0000,  0.0000)
  73 N      2.851000    5.458382   24.775222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.333588    4.807816   23.971857    ( 0.0000,  0.0000,  0.0000)
  75 O      3.472084    8.264278   23.740542    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:14  -3.74   +inf  -422.950266    3      1      
iter:   2  14:01:59  -4.07  -3.26  -423.090812    3      1      
iter:   3  14:06:44  -4.49  -2.47  -422.954303    3      1      
iter:   4  14:11:30  -4.61  -3.20  -422.944692    3      1      
iter:   5  14:16:15  -5.15  -3.91  -422.946966    3      1      
iter:   6  14:21:00  -5.48  -4.27  -422.946328    2      1      
iter:   7  14:25:45  -5.87  -4.39  -422.946365    2      1      
iter:   8  14:30:30  -6.17  -4.70  -422.946351    2      1      
iter:   9  14:35:14  -6.43  -4.88  -422.946256    2      1      
iter:  10  14:39:58  -6.75  -4.67  -422.946693    2      1      
iter:  11  14:44:44  -7.06  -4.57  -422.946259    2      1      
iter:  12  14:49:28  -7.37  -4.95  -422.946423    2      1      
iter:  13  14:54:14  -7.81  -4.95  -422.946249    2      1      

Converged after 13 iterations.

Dipole moment: (-57.395288, -45.162678, 0.830754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +25.039250
Potential:     -146.168298
External:        +0.000000
XC:            -312.418760
Entropy (-ST):   -1.761742
Local:          +11.482431
--------------------------
Free energy:   -423.827120
Extrapolated:  -422.946249

Fermi level: -5.84075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90641    0.14633
  0   346     -5.89733    0.14173
  0   347     -5.89566    0.14087
  0   348     -5.86681    0.12550

  1   345     -5.82767    0.20771
  1   346     -5.81789    0.19693
  1   347     -5.76456    0.14144
  1   348     -5.72786    0.10861



Forces in eV/Ang:
  0 O     0.00012   -0.02006    1.15910
  1 Pt   -0.00171   -0.01210   -0.36478
  2 Pt   -0.00059   -0.01939   -0.44283
  3 O    -1.68385    0.00031   -0.71933
  4 O     1.68391    0.00042   -0.71985
  5 O    -0.00312   -0.00347   -1.39891
  6 O     0.00039   -0.00170    1.78617
  7 Pt   -0.00087   -0.00720    0.48217
  8 Pt    0.00830   -0.07792    0.78435
  9 O    -1.57075   -0.00301    0.03013
 10 O     1.57125    0.00238    0.03444
 11 O     0.00503    0.07643   -0.45557
 12 O     0.00457    0.29773   -0.18782
 13 Pt   -0.01247   -0.15951   -0.00503
 14 Pt    0.00439    0.00641   -0.02505
 15 O     0.02881   -0.01280   -0.00210
 16 O    -0.02756   -0.01491   -0.00325
 17 O     0.00575   -0.02422   -0.15544
 18 O     0.00236    0.02092    0.01240
 19 Pt   -0.00801    0.14125   -0.25381
 20 Pt    0.01275   -0.00464   -0.00933
 21 O     0.07379   -0.11023    0.46020
 22 O    -0.07597   -0.10616    0.45951
 23 O     0.00445   -0.03792    0.14307
 24 O     0.00023    0.00083    1.13810
 25 Pt   -0.00098    0.02016   -0.36971
 26 Pt   -0.00021   -0.00068   -0.44364
 27 O    -1.69142    0.01388   -0.71885
 28 O     1.69138    0.01367   -0.71916
 29 O    -0.00008   -0.02773   -1.37983
 30 O     0.00015    0.00760    1.84827
 31 Pt    0.00075    0.01158    0.51654
 32 Pt    0.00314    0.09022    0.77458
 33 O    -1.61340   -0.01055    0.09208
 34 O     1.61401   -0.01599    0.09595
 35 O    -0.00156   -0.01856   -0.43451
 36 O     0.00707   -0.29365   -0.21428
 37 Pt   -0.00329    0.03153   -0.10872
 38 Pt    0.00376   -0.00310   -0.01484
 39 O    -0.03059   -0.00955    0.00399
 40 O     0.03236   -0.00705   -0.00582
 41 O    -0.00151   -0.00867   -0.25939
 42 O     0.00099    0.00495    0.00171
 43 Pt   -0.01815   -0.04873   -0.20137
 44 Pt    0.04464    0.06403    0.22838
 45 O     0.02943   -0.05191    0.01438
 46 O    -0.03570   -0.05179    0.04854
 47 O     0.01104    0.05484    0.21020
 48 O    -0.00000    0.01845    1.15776
 49 Pt   -0.00007   -0.00594   -0.36905
 50 Pt   -0.00042    0.01890   -0.44057
 51 O    -1.69242   -0.01410   -0.71803
 52 O     1.69235   -0.01402   -0.71828
 53 O    -0.00014    0.02502   -1.41354
 54 O     0.00027    0.00058    1.77352
 55 Pt    0.00430   -0.01862    0.53238
 56 Pt    0.00542    0.00198    0.69289
 57 O    -1.60397    0.01408    0.05120
 58 O     1.60365    0.01494    0.04719
 59 O    -0.00491   -0.01508   -0.59135
 60 O    -0.00185    0.00790    0.19382
 61 Pt   -0.01946    0.11877   -0.07611
 62 Pt    0.00154   -0.02388    0.05293
 63 O     0.03934    0.00442   -0.01004
 64 O    -0.03804    0.00222   -0.00545
 65 O    -0.00651   -0.00988   -0.76225
 66 O    -0.01791    0.01773    0.03747
 67 Pt   -0.00797   -0.13858   -0.28032
 68 Pt    0.07011    0.05943   -0.56853
 69 O     0.07067    0.10542    0.34909
 70 O    -0.07818    0.10263    0.47115
 71 O     0.02337   -0.00897    0.26175
 72 N     0.03624    0.02676    0.05509
 73 N    -0.14434    0.28511    0.21812
 74 O     0.15758   -0.21056   -0.21842
 75 O    -0.07961   -0.04579    0.03123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.793432    7.757921   24.526326    ( 0.0000,  0.0000,  0.0000)
  73 N      2.846268    5.457066   24.778151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.335516    4.807690   23.976419    ( 0.0000,  0.0000,  0.0000)
  75 O      3.471712    8.266223   23.742312    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:49  -3.72   +inf  -422.983900    3      1      
iter:   2  15:40:39  -3.32  -2.81  -424.354391    3      1      
iter:   3  15:45:24  -3.79  -1.99  -422.996371    3      1      
iter:   4  15:50:10  -3.87  -2.73  -422.944069    3      1      
iter:   5  15:54:54  -4.58  -3.69  -422.946371    3      1      
iter:   6  15:59:40  -5.08  -4.27  -422.946431    2      1      
iter:   7  16:04:25  -5.58  -4.44  -422.946136    2      1      
iter:   8  16:09:09  -5.85  -4.44  -422.946465    2      1      
iter:   9  16:13:53  -6.27  -4.55  -422.946183    2      1      
iter:  10  16:18:38  -6.54  -4.43  -422.946142    2      1      
iter:  11  16:23:22  -6.96  -4.68  -422.946317    2      1      
iter:  12  16:28:05  -7.09  -4.58  -422.946358    2      1      
iter:  13  16:32:50  -7.06  -4.60  -422.946070    2      1      
iter:  14  16:37:34  -7.46  -4.86  -422.946196    2      1      

Converged after 14 iterations.

Dipole moment: (-57.395342, -45.161492, 0.829914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.858651
Potential:     -146.034957
External:        +0.000000
XC:            -312.369378
Entropy (-ST):   -1.762729
Local:          +11.480852
--------------------------
Free energy:   -423.827560
Extrapolated:  -422.946196

Fermi level: -5.84113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90678    0.14633
  0   346     -5.89790    0.14183
  0   347     -5.89625    0.14098
  0   348     -5.86670    0.12524

  1   345     -5.82806    0.20772
  1   346     -5.81776    0.19638
  1   347     -5.76507    0.14156
  1   348     -5.72911    0.10932



Forces in eV/Ang:
  0 O     0.00012   -0.02005    1.15886
  1 Pt   -0.00169   -0.01208   -0.36440
  2 Pt   -0.00059   -0.01939   -0.44284
  3 O    -1.68288    0.00030   -0.71958
  4 O     1.68293    0.00041   -0.72010
  5 O    -0.00313   -0.00346   -1.39919
  6 O     0.00040   -0.00162    1.78963
  7 Pt   -0.00086   -0.00723    0.48345
  8 Pt    0.00830   -0.07793    0.78522
  9 O    -1.57070   -0.00301    0.03053
 10 O     1.57120    0.00238    0.03483
 11 O     0.00502    0.07647   -0.45459
 12 O     0.00458    0.29756   -0.18777
 13 Pt   -0.01259   -0.15979   -0.00378
 14 Pt    0.00441    0.00632   -0.02381
 15 O     0.02858   -0.01288   -0.00154
 16 O    -0.02732   -0.01499   -0.00272
 17 O     0.00567   -0.02419   -0.15146
 18 O     0.00241    0.02096    0.01284
 19 Pt   -0.00786    0.14122   -0.25406
 20 Pt    0.01255   -0.00417   -0.00991
 21 O     0.07349   -0.11078    0.45960
 22 O    -0.07574   -0.10659    0.45943
 23 O     0.00452   -0.03795    0.14253
 24 O     0.00023    0.00083    1.13786
 25 Pt   -0.00098    0.02013   -0.36933
 26 Pt   -0.00021   -0.00068   -0.44363
 27 O    -1.69044    0.01388   -0.71909
 28 O     1.69041    0.01368   -0.71941
 29 O    -0.00008   -0.02771   -1.38004
 30 O     0.00016    0.00750    1.85170
 31 Pt    0.00075    0.01161    0.51777
 32 Pt    0.00317    0.09008    0.77522
 33 O    -1.61336   -0.01055    0.09247
 34 O     1.61396   -0.01599    0.09634
 35 O    -0.00156   -0.01859   -0.43357
 36 O     0.00701   -0.29407   -0.21394
 37 Pt   -0.00329    0.03191   -0.10725
 38 Pt    0.00379   -0.00305   -0.01362
 39 O    -0.03072   -0.00953    0.00439
 40 O     0.03248   -0.00706   -0.00543
 41 O    -0.00168   -0.00786   -0.25745
 42 O     0.00105    0.00486    0.00223
 43 Pt   -0.01777   -0.04846   -0.20093
 44 Pt    0.04446    0.06124    0.23162
 45 O     0.02840   -0.05170    0.01446
 46 O    -0.03487   -0.05126    0.04880
 47 O     0.01134    0.05504    0.20922
 48 O    -0.00001    0.01844    1.15751
 49 Pt   -0.00006   -0.00593   -0.36867
 50 Pt   -0.00042    0.01890   -0.44058
 51 O    -1.69145   -0.01410   -0.71828
 52 O     1.69138   -0.01403   -0.71854
 53 O    -0.00014    0.02497   -1.41376
 54 O     0.00027    0.00060    1.77699
 55 Pt    0.00430   -0.01862    0.53367
 56 Pt    0.00539    0.00216    0.69373
 57 O    -1.60391    0.01407    0.05163
 58 O     1.60359    0.01493    0.04762
 59 O    -0.00493   -0.01507   -0.59038
 60 O    -0.00177    0.00849    0.19399
 61 Pt   -0.01943    0.11855   -0.07439
 62 Pt    0.00155   -0.02385    0.05413
 63 O     0.03908    0.00452   -0.00949
 64 O    -0.03776    0.00228   -0.00496
 65 O    -0.00651   -0.01042   -0.76001
 66 O    -0.01782    0.01770    0.03799
 67 Pt   -0.00750   -0.13879   -0.27958
 68 Pt    0.07081    0.06025   -0.56563
 69 O     0.07033    0.10590    0.34954
 70 O    -0.07804    0.10271    0.47215
 71 O     0.02336   -0.00891    0.26150
 72 N     0.05893    0.02012    0.02470
 73 N    -0.10272    0.22883    0.13224
 74 O     0.09984   -0.12851   -0.15212
 75 O    -0.10067   -0.08222    0.04986

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.791618    7.760031   24.527420    ( 0.0000,  0.0000,  0.0000)
  73 N      2.841944    5.456127   24.780950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337116    4.807586   23.980677    ( 0.0000,  0.0000,  0.0000)
  75 O      3.471195    8.267859   23.744176    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:23:37  -3.80   +inf  -422.943147    3      1      
iter:   2  17:28:21  -4.23  -3.44  -423.008067    3      1      
iter:   3  17:33:06  -4.35  -2.77  -422.974478    3      1      
iter:   4  17:37:51  -4.58  -2.78  -422.944657    3      1      
iter:   5  17:42:35  -5.18  -3.66  -422.947630    3      1      
iter:   6  17:47:19  -5.73  -4.01  -422.945682    3      1      
iter:   7  17:52:04  -5.92  -4.52  -422.945788    2      1      
iter:   8  17:56:48  -6.05  -4.69  -422.945996    2      1      
iter:   9  18:01:32  -6.43  -4.74  -422.945666    2      1      
iter:  10  18:06:16  -6.83  -4.42  -422.945776    2      1      
iter:  11  18:11:00  -7.01  -4.44  -422.945966    2      1      
iter:  12  18:15:45  -7.11  -4.58  -422.946072    2      1      
iter:  13  18:20:29  -7.07  -4.65  -422.945724    2      1      
iter:  14  18:25:14  -7.37  -4.80  -422.945865    2      1      
iter:  15  18:29:58  -7.85  -5.19  -422.945888    2      1      

Converged after 15 iterations.

Dipole moment: (-57.395641, -45.159748, 0.829582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.688420
Potential:     -145.907026
External:        +0.000000
XC:            -312.326884
Entropy (-ST):   -1.763664
Local:          +11.481434
--------------------------
Free energy:   -423.827720
Extrapolated:  -422.945888

Fermi level: -5.84148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90716    0.14634
  0   346     -5.89829    0.14185
  0   347     -5.89663    0.14099
  0   348     -5.86679    0.12510

  1   345     -5.82833    0.20763
  1   346     -5.81784    0.19607
  1   347     -5.76545    0.14159
  1   348     -5.73026    0.10998



Forces in eV/Ang:
  0 O     0.00012   -0.02005    1.15892
  1 Pt   -0.00169   -0.01206   -0.36501
  2 Pt   -0.00059   -0.01939   -0.44325
  3 O    -1.68314    0.00030   -0.71961
  4 O     1.68319    0.00042   -0.72012
  5 O    -0.00313   -0.00346   -1.39961
  6 O     0.00040   -0.00169    1.78871
  7 Pt   -0.00085   -0.00722    0.48270
  8 Pt    0.00830   -0.07800    0.78482
  9 O    -1.57050   -0.00302    0.02996
 10 O     1.57100    0.00236    0.03427
 11 O     0.00502    0.07643   -0.45567
 12 O     0.00458    0.29742   -0.18886
 13 Pt   -0.01264   -0.16010   -0.00440
 14 Pt    0.00440    0.00643   -0.02382
 15 O     0.02871   -0.01280   -0.00174
 16 O    -0.02745   -0.01490   -0.00292
 17 O     0.00556   -0.02411   -0.15136
 18 O     0.00243    0.02088    0.01195
 19 Pt   -0.00795    0.14132   -0.25397
 20 Pt    0.01257   -0.00405   -0.00975
 21 O     0.07291   -0.11116    0.46015
 22 O    -0.07516   -0.10690    0.45992
 23 O     0.00448   -0.03824    0.14248
 24 O     0.00023    0.00083    1.13793
 25 Pt   -0.00098    0.02010   -0.36999
 26 Pt   -0.00022   -0.00068   -0.44401
 27 O    -1.69070    0.01388   -0.71913
 28 O     1.69066    0.01367   -0.71944
 29 O    -0.00008   -0.02766   -1.38039
 30 O     0.00017    0.00757    1.85076
 31 Pt    0.00075    0.01161    0.51706
 32 Pt    0.00320    0.09004    0.77467
 33 O    -1.61314   -0.01055    0.09192
 34 O     1.61374   -0.01600    0.09580
 35 O    -0.00156   -0.01855   -0.43470
 36 O     0.00695   -0.29442   -0.21476
 37 Pt   -0.00325    0.03219   -0.10788
 38 Pt    0.00377   -0.00314   -0.01358
 39 O    -0.03059   -0.00951    0.00423
 40 O     0.03235   -0.00705   -0.00561
 41 O    -0.00181   -0.00711   -0.25956
 42 O     0.00105    0.00489    0.00136
 43 Pt   -0.01791   -0.04811   -0.20026
 44 Pt    0.04524    0.05834    0.23275
 45 O     0.02789   -0.05116    0.01442
 46 O    -0.03429   -0.05085    0.04845
 47 O     0.01109    0.05510    0.20828
 48 O    -0.00000    0.01845    1.15758
 49 Pt   -0.00006   -0.00592   -0.36930
 50 Pt   -0.00041    0.01890   -0.44095
 51 O    -1.69169   -0.01409   -0.71832
 52 O     1.69162   -0.01402   -0.71857
 53 O    -0.00015    0.02493   -1.41409
 54 O     0.00027    0.00060    1.77604
 55 Pt    0.00430   -0.01863    0.53290
 56 Pt    0.00536    0.00228    0.69319
 57 O    -1.60369    0.01409    0.05108
 58 O     1.60338    0.01495    0.04707
 59 O    -0.00495   -0.01509   -0.59153
 60 O    -0.00173    0.00898    0.19294
 61 Pt   -0.01936    0.11846   -0.07456
 62 Pt    0.00153   -0.02386    0.05418
 63 O     0.03923    0.00444   -0.00968
 64 O    -0.03793    0.00217   -0.00516
 65 O    -0.00642   -0.01101   -0.76182
 66 O    -0.01775    0.01768    0.03726
 67 Pt   -0.00763   -0.13927   -0.27953
 68 Pt    0.07179    0.06198   -0.56554
 69 O     0.06996    0.10592    0.35035
 70 O    -0.07761    0.10273    0.47232
 71 O     0.02324   -0.00853    0.26138
 72 N     0.06206    0.01675    0.01403
 73 N    -0.04543    0.15855    0.04369
 74 O     0.04622   -0.05533   -0.09108
 75 O    -0.10874   -0.10129    0.05333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.789362    7.762168   24.528635    ( 0.0000,  0.0000,  0.0000)
  73 N      2.837811    5.455200   24.783778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.338658    4.807263   23.984562    ( 0.0000,  0.0000,  0.0000)
  75 O      3.470743    8.269639   23.745891    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:51  -3.82   +inf  -422.949114    3      1      
iter:   2  19:25:35  -3.63  -2.96  -423.509971    4      1      
iter:   3  19:30:20  -3.64  -2.24  -423.093183    3      1      
iter:   4  19:35:05  -4.19  -2.49  -422.947094    3      1      
iter:   5  19:39:50  -4.88  -3.39  -422.950129    3      1      
iter:   6  19:44:34  -5.53  -3.69  -422.945612    3      1      
iter:   7  19:49:19  -6.01  -4.29  -422.945458    2      1      
iter:   8  19:54:05  -6.13  -4.50  -422.945353    2      1      
iter:   9  19:58:49  -6.09  -4.56  -422.945470    2      1      
iter:  10  20:03:34  -6.66  -4.23  -422.945198    2      1      
iter:  11  20:08:19  -6.95  -4.72  -422.945347    2      1      
iter:  12  20:13:03  -6.94  -4.74  -422.945213    2      1      
iter:  13  20:17:47  -6.98  -4.53  -422.945161    2      1      
iter:  14  20:22:33  -7.39  -5.07  -422.945143    2      1      
iter:  15  20:27:17  -7.58  -5.10  -422.945080    2      1      

Converged after 15 iterations.

Dipole moment: (-57.396012, -45.159065, 0.827613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.395407
Potential:     -145.677985
External:        +0.000000
XC:            -312.260090
Entropy (-ST):   -1.764804
Local:          +11.479989
--------------------------
Free energy:   -423.827483
Extrapolated:  -422.945080

Fermi level: -5.84324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90888    0.14632
  0   346     -5.89993    0.14179
  0   347     -5.89827    0.14093
  0   348     -5.86839    0.12502

  1   345     -5.83004    0.20759
  1   346     -5.81955    0.19602
  1   347     -5.76712    0.14151
  1   348     -5.73284    0.11067



Forces in eV/Ang:
  0 O     0.00012   -0.02004    1.15896
  1 Pt   -0.00168   -0.01202   -0.36508
  2 Pt   -0.00060   -0.01938   -0.44309
  3 O    -1.68346    0.00032   -0.71961
  4 O     1.68351    0.00044   -0.72013
  5 O    -0.00312   -0.00347   -1.39948
  6 O     0.00040   -0.00173    1.78773
  7 Pt   -0.00085   -0.00721    0.48230
  8 Pt    0.00829   -0.07805    0.78483
  9 O    -1.57056   -0.00302    0.02986
 10 O     1.57107    0.00236    0.03417
 11 O     0.00502    0.07641   -0.45605
 12 O     0.00455    0.29724   -0.18924
 13 Pt   -0.01268   -0.16022   -0.00557
 14 Pt    0.00440    0.00648   -0.02450
 15 O     0.02881   -0.01275   -0.00207
 16 O    -0.02756   -0.01485   -0.00328
 17 O     0.00564   -0.02399   -0.15354
 18 O     0.00243    0.02083    0.01178
 19 Pt   -0.00795    0.14141   -0.25382
 20 Pt    0.01253   -0.00343   -0.00977
 21 O     0.07285   -0.11150    0.46009
 22 O    -0.07515   -0.10715    0.45988
 23 O     0.00445   -0.03809    0.14242
 24 O     0.00023    0.00082    1.13797
 25 Pt   -0.00098    0.02006   -0.37007
 26 Pt   -0.00022   -0.00071   -0.44383
 27 O    -1.69103    0.01387   -0.71914
 28 O     1.69099    0.01367   -0.71945
 29 O    -0.00008   -0.02763   -1.38018
 30 O     0.00017    0.00761    1.84981
 31 Pt    0.00076    0.01160    0.51668
 32 Pt    0.00322    0.09001    0.77456
 33 O    -1.61320   -0.01057    0.09184
 34 O     1.61380   -0.01602    0.09571
 35 O    -0.00156   -0.01853   -0.43513
 36 O     0.00691   -0.29450   -0.21487
 37 Pt   -0.00322    0.03233   -0.10888
 38 Pt    0.00376   -0.00319   -0.01416
 39 O    -0.03052   -0.00952    0.00403
 40 O     0.03228   -0.00707   -0.00584
 41 O    -0.00189   -0.00643   -0.26197
 42 O     0.00102    0.00489    0.00134
 43 Pt   -0.01803   -0.04759   -0.19961
 44 Pt    0.04595    0.05562    0.23409
 45 O     0.02763   -0.05060    0.01479
 46 O    -0.03399   -0.05046    0.04835
 47 O     0.01091    0.05479    0.20718
 48 O    -0.00000    0.01844    1.15761
 49 Pt   -0.00005   -0.00592   -0.36937
 50 Pt   -0.00041    0.01891   -0.44075
 51 O    -1.69201   -0.01410   -0.71833
 52 O     1.69193   -0.01403   -0.71859
 53 O    -0.00014    0.02490   -1.41389
 54 O     0.00027    0.00060    1.77514
 55 Pt    0.00430   -0.01863    0.53249
 56 Pt    0.00533    0.00236    0.69318
 57 O    -1.60374    0.01410    0.05101
 58 O     1.60344    0.01497    0.04700
 59 O    -0.00495   -0.01509   -0.59200
 60 O    -0.00172    0.00922    0.19255
 61 Pt   -0.01929    0.11839   -0.07513
 62 Pt    0.00152   -0.02385    0.05352
 63 O     0.03932    0.00444   -0.00996
 64 O    -0.03803    0.00212   -0.00548
 65 O    -0.00610   -0.01168   -0.76394
 66 O    -0.01774    0.01766    0.03711
 67 Pt   -0.00771   -0.13992   -0.27930
 68 Pt    0.07242    0.06329   -0.56437
 69 O     0.07007    0.10595    0.35066
 70 O    -0.07762    0.10275    0.47203
 71 O     0.02320   -0.00820    0.26104
 72 N     0.09104    0.03859   -0.02979
 73 N     0.02806    0.07564   -0.05963
 74 O    -0.01062    0.02308   -0.00229
 75 O    -0.14321   -0.13579    0.09053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.787075    7.764657   24.529547    ( 0.0000,  0.0000,  0.0000)
  73 N      2.833924    5.454098   24.786422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.340235    4.806696   23.988411    ( 0.0000,  0.0000,  0.0000)
  75 O      3.469991    8.271494   23.747818    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:18  -3.84   +inf  -422.945106    3      1      
iter:   2  21:18:03  -4.13  -3.22  -423.037393    3      1      
iter:   3  21:22:48  -4.39  -2.59  -422.964758    3      1      
iter:   4  21:27:34  -4.80  -3.08  -422.941673    3      1      
iter:   5  21:32:18  -5.40  -3.72  -422.945988    3      1      
iter:   6  21:37:03  -5.77  -3.96  -422.944091    3      1      
iter:   7  21:41:47  -6.12  -4.53  -422.944303    2      1      
iter:   8  21:46:33  -6.13  -4.69  -422.944130    2      1      
iter:   9  21:51:18  -6.50  -4.24  -422.944300    2      1      
iter:  10  21:56:02  -6.78  -4.65  -422.944247    2      1      
iter:  11  22:00:47  -6.86  -4.99  -422.944088    2      1      
iter:  12  22:05:31  -7.56  -4.97  -422.944283    2      1      

Converged after 12 iterations.

Dipole moment: (-57.396285, -45.156990, 0.827086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.210376
Potential:     -145.538647
External:        +0.000000
XC:            -312.213752
Entropy (-ST):   -1.765507
Local:          +11.480494
--------------------------
Free energy:   -423.827037
Extrapolated:  -422.944283

Fermi level: -5.84380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90957    0.14639
  0   346     -5.90048    0.14178
  0   347     -5.89883    0.14093
  0   348     -5.86880    0.12493

  1   345     -5.83052    0.20748
  1   346     -5.81981    0.19569
  1   347     -5.76770    0.14152
  1   348     -5.73402    0.11117



Forces in eV/Ang:
  0 O     0.00012   -0.02008    1.15918
  1 Pt   -0.00167   -0.01201   -0.36519
  2 Pt   -0.00060   -0.01939   -0.44338
  3 O    -1.68383    0.00029   -0.71956
  4 O     1.68387    0.00041   -0.72008
  5 O    -0.00312   -0.00344   -1.39957
  6 O     0.00041   -0.00159    1.78625
  7 Pt   -0.00084   -0.00724    0.48180
  8 Pt    0.00828   -0.07786    0.78414
  9 O    -1.57052   -0.00296    0.02973
 10 O     1.57103    0.00242    0.03405
 11 O     0.00502    0.07647   -0.45591
 12 O     0.00456    0.29731   -0.18948
 13 Pt   -0.01267   -0.16067   -0.00609
 14 Pt    0.00437    0.00612   -0.02430
 15 O     0.02883   -0.01289   -0.00212
 16 O    -0.02758   -0.01500   -0.00330
 17 O     0.00581   -0.02427   -0.15362
 18 O     0.00242    0.02062    0.01178
 19 Pt   -0.00811    0.14134   -0.25387
 20 Pt    0.01261   -0.00247   -0.00956
 21 O     0.07271   -0.11203    0.46081
 22 O    -0.07507   -0.10749    0.46061
 23 O     0.00450   -0.03814    0.14213
 24 O     0.00022    0.00085    1.13820
 25 Pt   -0.00098    0.02007   -0.37009
 26 Pt   -0.00022   -0.00067   -0.44410
 27 O    -1.69138    0.01388   -0.71906
 28 O     1.69133    0.01368   -0.71937
 29 O    -0.00007   -0.02764   -1.38021
 30 O     0.00017    0.00748    1.84822
 31 Pt    0.00076    0.01163    0.51598
 32 Pt    0.00324    0.08978    0.77372
 33 O    -1.61328   -0.01055    0.09166
 34 O     1.61387   -0.01601    0.09553
 35 O    -0.00156   -0.01857   -0.43504
 36 O     0.00683   -0.29486   -0.21508
 37 Pt   -0.00315    0.03245   -0.10917
 38 Pt    0.00373   -0.00294   -0.01400
 39 O    -0.03030   -0.00955    0.00412
 40 O     0.03206   -0.00710   -0.00575
 41 O    -0.00210   -0.00559   -0.26243
 42 O     0.00105    0.00475    0.00167
 43 Pt   -0.01799   -0.04701   -0.19856
 44 Pt    0.04631    0.05318    0.23860
 45 O     0.02686   -0.05022    0.01458
 46 O    -0.03330   -0.04984    0.04860
 47 O     0.01129    0.05519    0.20657
 48 O    -0.00001    0.01844    1.15781
 49 Pt   -0.00004   -0.00594   -0.36946
 50 Pt   -0.00041    0.01889   -0.44111
 51 O    -1.69238   -0.01409   -0.71827
 52 O     1.69231   -0.01402   -0.71853
 53 O    -0.00014    0.02488   -1.41401
 54 O     0.00027    0.00059    1.77344
 55 Pt    0.00429   -0.01862    0.53195
 56 Pt    0.00530    0.00241    0.69247
 57 O    -1.60372    0.01402    0.05090
 58 O     1.60342    0.01489    0.04689
 59 O    -0.00497   -0.01512   -0.59172
 60 O    -0.00171    0.00950    0.19254
 61 Pt   -0.01915    0.11868   -0.07522
 62 Pt    0.00145   -0.02375    0.05385
 63 O     0.03934    0.00463   -0.01000
 64 O    -0.03808    0.00229   -0.00549
 65 O    -0.00614   -0.01213   -0.76745
 66 O    -0.01775    0.01794    0.03716
 67 Pt   -0.00774   -0.14048   -0.27775
 68 Pt    0.07351    0.06409   -0.56249
 69 O     0.06973    0.10633    0.35288
 70 O    -0.07730    0.10276    0.47401
 71 O     0.02309   -0.00836    0.26110
 72 N     0.07798    0.03381   -0.03768
 73 N     0.07659    0.01334   -0.13767
 74 O    -0.05534    0.08582    0.07844
 75 O    -0.14840   -0.14760    0.09875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.784067    7.766858   24.530788    ( 0.0000,  0.0000,  0.0000)
  73 N      2.829799    5.453461   24.789468    ( 0.0000,  0.0000,  0.0000)
  74 O      3.342071    4.805547   23.991726    ( 0.0000,  0.0000,  0.0000)
  75 O      3.469511    8.273755   23.749283    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:16:40  -3.74   +inf  -422.976807    3      1      
iter:   2  23:21:24  -3.34  -2.76  -423.654939    4      1      
iter:   3  23:26:09  -3.25  -2.21  -423.575133    4      1      
iter:   4  23:30:54  -3.58  -2.17  -422.957527    3      1      
iter:   5  23:35:39  -4.21  -3.02  -422.957545    3      1      
iter:   6  23:40:22  -4.95  -3.32  -422.944422    3      1      
iter:   7  23:45:07  -5.52  -3.98  -422.943474    2      1      
iter:   8  23:49:53  -5.96  -4.16  -422.942874    2      1      
iter:   9  23:54:36  -6.08  -4.38  -422.942954    2      1      
iter:  10  23:59:21  -6.26  -4.06  -422.942052    2      1      
iter:  11  00:04:06  -6.48  -4.19  -422.942886    2      1      
iter:  12  00:08:51  -6.30  -4.33  -422.942298    2      1      
iter:  13  00:13:35  -6.62  -4.60  -422.942539    2      1      
iter:  14  00:18:20  -6.96  -4.74  -422.942139    2      1      
iter:  15  00:23:05  -7.30  -4.74  -422.942319    2      1      
iter:  16  00:27:49  -7.58  -4.95  -422.942351    2      1      

Converged after 16 iterations.

Dipole moment: (-57.396694, -45.157028, 0.820526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +23.688266
Potential:     -145.132312
External:        +0.000000
XC:            -312.091104
Entropy (-ST):   -1.766714
Local:          +11.476156
--------------------------
Free energy:   -423.825708
Extrapolated:  -422.942351

Fermi level: -5.84905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91469    0.14632
  0   346     -5.90582    0.14183
  0   347     -5.90417    0.14098
  0   348     -5.87372    0.12474

  1   345     -5.83576    0.20748
  1   346     -5.82514    0.19578
  1   347     -5.77298    0.14155
  1   348     -5.74006    0.11184



Forces in eV/Ang:
  0 O     0.00012   -0.02005    1.15911
  1 Pt   -0.00166   -0.01200   -0.36509
  2 Pt   -0.00060   -0.01938   -0.44332
  3 O    -1.68298    0.00030   -0.71966
  4 O     1.68301    0.00042   -0.72018
  5 O    -0.00312   -0.00346   -1.39961
  6 O     0.00040   -0.00168    1.78883
  7 Pt   -0.00083   -0.00724    0.48268
  8 Pt    0.00828   -0.07801    0.78502
  9 O    -1.57046   -0.00301    0.02996
 10 O     1.57098    0.00237    0.03427
 11 O     0.00502    0.07645   -0.45563
 12 O     0.00449    0.29719   -0.18953
 13 Pt   -0.01278   -0.16038   -0.00518
 14 Pt    0.00439    0.00636   -0.02370
 15 O     0.02871   -0.01284   -0.00167
 16 O    -0.02746   -0.01494   -0.00289
 17 O     0.00564   -0.02403   -0.15056
 18 O     0.00243    0.02080    0.01169
 19 Pt   -0.00789    0.14115   -0.25408
 20 Pt    0.01242   -0.00226   -0.01091
 21 O     0.07252   -0.11233    0.45903
 22 O    -0.07496   -0.10771    0.45945
 23 O     0.00449   -0.03827    0.14076
 24 O     0.00022    0.00083    1.13810
 25 Pt   -0.00098    0.02005   -0.37008
 26 Pt   -0.00022   -0.00069   -0.44404
 27 O    -1.69054    0.01388   -0.71918
 28 O     1.69049    0.01368   -0.71949
 29 O    -0.00007   -0.02761   -1.38026
 30 O     0.00018    0.00752    1.85081
 31 Pt    0.00076    0.01163    0.51704
 32 Pt    0.00326    0.08985    0.77459
 33 O    -1.61312   -0.01057    0.09193
 34 O     1.61371   -0.01603    0.09580
 35 O    -0.00156   -0.01854   -0.43477
 36 O     0.00677   -0.29492   -0.21496
 37 Pt   -0.00316    0.03218   -0.10862
 38 Pt    0.00372   -0.00308   -0.01339
 39 O    -0.03050   -0.00949    0.00425
 40 O     0.03226   -0.00706   -0.00562
 41 O    -0.00189   -0.00494   -0.25973
 42 O     0.00103    0.00479    0.00140
 43 Pt   -0.01787   -0.04652   -0.19863
 44 Pt    0.04650    0.05171    0.24102
 45 O     0.02652   -0.05041    0.01382
 46 O    -0.03290   -0.04994    0.04782
 47 O     0.01120    0.05499    0.20329
 48 O    -0.00001    0.01843    1.15773
 49 Pt   -0.00004   -0.00592   -0.36940
 50 Pt   -0.00041    0.01890   -0.44098
 51 O    -1.69153   -0.01409   -0.71837
 52 O     1.69145   -0.01402   -0.71864
 53 O    -0.00014    0.02488   -1.41399
 54 O     0.00026    0.00064    1.77611
 55 Pt    0.00429   -0.01864    0.53290
 56 Pt    0.00528    0.00248    0.69332
 57 O    -1.60362    0.01409    0.05117
 58 O     1.60333    0.01496    0.04716
 59 O    -0.00497   -0.01511   -0.59163
 60 O    -0.00170    0.00963    0.19237
 61 Pt   -0.01915    0.11861   -0.07411
 62 Pt    0.00147   -0.02384    0.05446
 63 O     0.03910    0.00455   -0.00950
 64 O    -0.03783    0.00217   -0.00509
 65 O    -0.00558   -0.01299   -0.76318
 66 O    -0.01772    0.01764    0.03717
 67 Pt   -0.00740   -0.14090   -0.27752
 68 Pt    0.07409    0.06501   -0.55915
 69 O     0.06971    0.10666    0.35155
 70 O    -0.07733    0.10303    0.47289
 71 O     0.02313   -0.00784    0.25906
 72 N     0.13486    0.08820   -0.12796
 73 N     0.19508   -0.12162   -0.32220
 74 O    -0.17110    0.23865    0.24807
 75 O    -0.22740   -0.21503    0.18176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.784087    7.766526   24.529771    ( 0.0000,  0.0000,  0.0000)
  73 N      2.833390    5.454606   24.788726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.339534    4.807725   23.990973    ( 0.0000,  0.0000,  0.0000)
  75 O      3.469132    8.271312   23.749503    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:04:20  -3.86   +inf  -423.111561    3      1      
iter:   2  01:09:05  -2.90  -2.57  -426.228017    4      1      
iter:   3  01:13:50  -3.01  -1.83  -423.229560    4      1      
iter:   4  01:18:36  -3.59  -2.36  -422.988388    3      1      
iter:   5  01:23:21  -4.36  -2.83  -422.951992    3      1      
iter:   6  01:28:05  -4.84  -3.57  -422.949091    2      1      
iter:   7  01:32:51  -5.28  -3.72  -422.943885    3      1      
iter:   8  01:37:36  -5.61  -3.74  -422.943953    2      1      
iter:   9  01:42:21  -6.11  -3.80  -422.944155    2      1      
iter:  10  01:47:05  -6.28  -4.11  -422.944188    2      1      
iter:  11  01:51:50  -5.90  -4.01  -422.944105    2      1      
iter:  12  01:56:33  -5.87  -4.11  -422.945089    3      1      
iter:  13  02:01:17  -6.59  -4.19  -422.944460    2      1      
iter:  14  02:06:02  -6.55  -4.37  -422.944035    2      1      
iter:  15  02:10:45  -6.80  -4.66  -422.944438    2      1      
iter:  16  02:15:29  -7.09  -4.46  -422.944388    2      1      
iter:  17  02:20:10  -7.48  -4.77  -422.944284    2      1      

Converged after 17 iterations.

Dipole moment: (-57.396772, -45.155369, 0.830284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.182051
Potential:     -145.505428
External:        +0.000000
XC:            -312.230606
Entropy (-ST):   -1.765899
Local:          +11.492648
--------------------------
Free energy:   -423.827234
Extrapolated:  -422.944284

Fermi level: -5.84089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90650    0.14631
  0   346     -5.89785    0.14193
  0   347     -5.89620    0.14108
  0   348     -5.86595    0.12496

  1   345     -5.82785    0.20775
  1   346     -5.81710    0.19591
  1   347     -5.76494    0.14167
  1   348     -5.73090    0.11100



Forces in eV/Ang:
  0 O     0.00012   -0.02006    1.15845
  1 Pt   -0.00167   -0.01199   -0.36476
  2 Pt   -0.00060   -0.01940   -0.44477
  3 O    -1.68185    0.00030   -0.72046
  4 O     1.68189    0.00041   -0.72099
  5 O    -0.00311   -0.00351   -1.39998
  6 O     0.00039   -0.00167    1.79224
  7 Pt   -0.00084   -0.00728    0.48361
  8 Pt    0.00829   -0.07785    0.78567
  9 O    -1.57065   -0.00305    0.03007
 10 O     1.57116    0.00233    0.03438
 11 O     0.00503    0.07646   -0.45569
 12 O     0.00449    0.29707   -0.18992
 13 Pt   -0.01271   -0.16121   -0.00459
 14 Pt    0.00442    0.00634   -0.02339
 15 O     0.02832   -0.01288   -0.00187
 16 O    -0.02706   -0.01498   -0.00311
 17 O     0.00547   -0.02404   -0.15087
 18 O     0.00253    0.02103    0.01173
 19 Pt   -0.00806    0.14172   -0.25326
 20 Pt    0.01263   -0.00322   -0.00636
 21 O     0.07275   -0.11226    0.45975
 22 O    -0.07513   -0.10754    0.46000
 23 O     0.00439   -0.03785    0.14463
 24 O     0.00022    0.00084    1.13745
 25 Pt   -0.00098    0.02006   -0.36973
 26 Pt   -0.00022   -0.00067   -0.44548
 27 O    -1.68940    0.01389   -0.72000
 28 O     1.68936    0.01369   -0.72031
 29 O    -0.00008   -0.02758   -1.38059
 30 O     0.00016    0.00749    1.85420
 31 Pt    0.00076    0.01166    0.51797
 32 Pt    0.00324    0.08974    0.77516
 33 O    -1.61334   -0.01053    0.09203
 34 O     1.61394   -0.01600    0.09590
 35 O    -0.00157   -0.01854   -0.43481
 36 O     0.00685   -0.29484   -0.21506
 37 Pt   -0.00325    0.03238   -0.10844
 38 Pt    0.00376   -0.00312   -0.01317
 39 O    -0.03082   -0.00948    0.00384
 40 O     0.03262   -0.00706   -0.00601
 41 O    -0.00192   -0.00505   -0.26266
 42 O     0.00107    0.00451    0.00137
 43 Pt   -0.01856   -0.04680   -0.19723
 44 Pt    0.04856    0.05245    0.23283
 45 O     0.02603   -0.04934    0.02004
 46 O    -0.03233   -0.04996    0.05188
 47 O     0.00990    0.05466    0.20850
 48 O    -0.00001    0.01844    1.15711
 49 Pt   -0.00005   -0.00595   -0.36902
 50 Pt   -0.00041    0.01890   -0.44244
 51 O    -1.69041   -0.01410   -0.71918
 52 O     1.69033   -0.01403   -0.71944
 53 O    -0.00012    0.02491   -1.41429
 54 O     0.00026    0.00065    1.77951
 55 Pt    0.00429   -0.01862    0.53386
 56 Pt    0.00530    0.00241    0.69370
 57 O    -1.60383    0.01410    0.05132
 58 O     1.60354    0.01496    0.04730
 59 O    -0.00496   -0.01512   -0.59159
 60 O    -0.00179    0.00961    0.19247
 61 Pt   -0.01914    0.11931   -0.07324
 62 Pt    0.00151   -0.02381    0.05468
 63 O     0.03863    0.00457   -0.00989
 64 O    -0.03736    0.00221   -0.00546
 65 O    -0.00613   -0.01293   -0.76506
 66 O    -0.01767    0.01778    0.03707
 67 Pt   -0.00849   -0.14093   -0.27876
 68 Pt    0.07470    0.06692   -0.56523
 69 O     0.06980    0.10602    0.35271
 70 O    -0.07699    0.10281    0.47329
 71 O     0.02271   -0.00813    0.26388
 72 N     0.01153    0.04210    0.00420
 73 N     0.04335    0.01358   -0.08987
 74 O    -0.05341    0.06648    0.04701
 75 O    -0.12450   -0.12636    0.06554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.780433    7.767427   24.530251    ( 0.0000,  0.0000,  0.0000)
  73 N      2.834527    5.456625   24.791402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337693    4.809416   23.991170    ( 0.0000,  0.0000,  0.0000)
  75 O      3.468811    8.270084   23.749834    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:51:57  -3.97   +inf  -422.991681    3      1      
iter:   2  02:56:42  -3.09  -2.67  -425.366158    4      1      
iter:   3  03:01:26  -3.21  -1.92  -423.038994    3      1      
iter:   4  03:06:11  -3.89  -2.61  -422.967913    3      1      
iter:   5  03:10:56  -4.67  -2.93  -422.952269    3      1      
iter:   6  03:15:40  -5.13  -3.54  -422.945624    3      1      
iter:   7  03:20:25  -5.62  -3.97  -422.945379    2      1      
iter:   8  03:25:12  -5.87  -4.23  -422.944731    2      1      
iter:   9  03:29:58  -6.19  -4.48  -422.944496    2      1      
iter:  10  03:34:45  -6.37  -4.63  -422.944444    2      1      
iter:  11  03:39:31  -6.74  -4.49  -422.944643    2      1      
iter:  12  03:44:17  -7.26  -4.39  -422.944377    2      1      
iter:  13  03:49:04  -7.37  -4.62  -422.944372    2      1      
iter:  14  03:53:48  -7.21  -4.75  -422.944469    2      1      
iter:  15  03:58:31  -7.55  -5.12  -422.944300    2      1      

Converged after 15 iterations.

Dipole moment: (-57.396982, -45.158328, 0.826913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.114131
Potential:     -145.464324
External:        +0.000000
XC:            -312.190302
Entropy (-ST):   -1.766080
Local:          +11.479235
--------------------------
Free energy:   -423.827340
Extrapolated:  -422.944300

Fermi level: -5.84376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90934    0.14629
  0   346     -5.90044    0.14178
  0   347     -5.89878    0.14093
  0   348     -5.86933    0.12524

  1   345     -5.83076    0.20780
  1   346     -5.82115    0.19720
  1   347     -5.76760    0.14147
  1   348     -5.73332    0.11063



Forces in eV/Ang:
  0 O     0.00012   -0.02005    1.15867
  1 Pt   -0.00167   -0.01200   -0.36481
  2 Pt   -0.00060   -0.01938   -0.44294
  3 O    -1.68350    0.00031   -0.71977
  4 O     1.68355    0.00042   -0.72029
  5 O    -0.00311   -0.00352   -1.39960
  6 O     0.00040   -0.00169    1.78890
  7 Pt   -0.00085   -0.00726    0.48244
  8 Pt    0.00827   -0.07775    0.78514
  9 O    -1.57077   -0.00303    0.02995
 10 O     1.57129    0.00236    0.03426
 11 O     0.00503    0.07645   -0.45617
 12 O     0.00448    0.29768   -0.18980
 13 Pt   -0.01255   -0.16077   -0.00635
 14 Pt    0.00439    0.00634   -0.02448
 15 O     0.02859   -0.01286   -0.00206
 16 O    -0.02736   -0.01496   -0.00330
 17 O     0.00569   -0.02391   -0.15433
 18 O     0.00240    0.02081    0.01174
 19 Pt   -0.00772    0.14148   -0.25432
 20 Pt    0.01252   -0.00333   -0.00823
 21 O     0.07291   -0.11232    0.46025
 22 O    -0.07526   -0.10777    0.46044
 23 O     0.00440   -0.03803    0.14250
 24 O     0.00022    0.00084    1.13767
 25 Pt   -0.00098    0.02008   -0.36977
 26 Pt   -0.00022   -0.00069   -0.44365
 27 O    -1.69107    0.01388   -0.71929
 28 O     1.69102    0.01367   -0.71960
 29 O    -0.00008   -0.02760   -1.38025
 30 O     0.00016    0.00753    1.85085
 31 Pt    0.00077    0.01161    0.51680
 32 Pt    0.00322    0.08984    0.77471
 33 O    -1.61348   -0.01056    0.09189
 34 O     1.61407   -0.01602    0.09577
 35 O    -0.00156   -0.01852   -0.43527
 36 O     0.00685   -0.29474   -0.21563
 37 Pt   -0.00312    0.03159   -0.10974
 38 Pt    0.00371   -0.00309   -0.01413
 39 O    -0.03069   -0.00946    0.00394
 40 O     0.03247   -0.00702   -0.00592
 41 O    -0.00194   -0.00617   -0.26281
 42 O     0.00097    0.00475    0.00145
 43 Pt   -0.01837   -0.04683   -0.19893
 44 Pt    0.04590    0.05615    0.23144
 45 O     0.02711   -0.04954    0.01664
 46 O    -0.03342   -0.04996    0.04885
 47 O     0.01057    0.05452    0.20613
 48 O    -0.00001    0.01843    1.15731
 49 Pt   -0.00005   -0.00597   -0.36907
 50 Pt   -0.00042    0.01890   -0.44058
 51 O    -1.69206   -0.01410   -0.71850
 52 O     1.69199   -0.01403   -0.71876
 53 O    -0.00012    0.02495   -1.41396
 54 O     0.00026    0.00063    1.77616
 55 Pt    0.00429   -0.01860    0.53265
 56 Pt    0.00531    0.00217    0.69325
 57 O    -1.60397    0.01411    0.05116
 58 O     1.60367    0.01497    0.04716
 59 O    -0.00494   -0.01513   -0.59214
 60 O    -0.00179    0.00889    0.19211
 61 Pt   -0.01889    0.11987   -0.07436
 62 Pt    0.00149   -0.02386    0.05371
 63 O     0.03879    0.00451   -0.00994
 64 O    -0.03758    0.00217   -0.00550
 65 O    -0.00569   -0.01233   -0.76886
 66 O    -0.01781    0.01774    0.03718
 67 Pt   -0.00830   -0.14071   -0.28011
 68 Pt    0.07231    0.06475   -0.56181
 69 O     0.07002    0.10619    0.35193
 70 O    -0.07689    0.10321    0.47230
 71 O     0.02326   -0.00786    0.26057
 72 N     0.08129    0.08132   -0.06780
 73 N     0.05762   -0.02193   -0.14628
 74 O    -0.06720    0.08667    0.07904
 75 O    -0.17706   -0.15669    0.12659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.774654    7.769854   24.529415    ( 0.0000,  0.0000,  0.0000)
  73 N      2.838471    5.460699   24.795269    ( 0.0000,  0.0000,  0.0000)
  74 O      3.332600    4.814511   23.991943    ( 0.0000,  0.0000,  0.0000)
  75 O      3.466713    8.265532   23.751707    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:35:10  -3.29   +inf  -423.181857    3      1      
iter:   2  04:39:56  -2.61  -2.45  -428.543750    4      1      
iter:   3  04:44:43  -2.90  -1.73  -423.044780    4      1      
iter:   4  04:49:29  -3.48  -2.58  -423.046854    4      1      
iter:   5  04:54:14  -3.92  -2.61  -422.955252    3      1      
iter:   6  04:58:59  -4.58  -3.47  -422.947468    3      1      
iter:   7  05:03:44  -4.98  -3.72  -422.944670    2      1      
iter:   8  05:08:29  -5.18  -3.70  -422.945948    3      1      
iter:   9  05:13:13  -5.68  -3.97  -422.944748    2      1      
iter:  10  05:17:59  -5.68  -3.87  -422.945098    2      1      
iter:  11  05:22:44  -5.85  -3.90  -422.945505    3      1      
iter:  12  05:27:28  -5.71  -3.62  -422.945480    2      1      
iter:  13  05:32:14  -5.90  -4.24  -422.944912    2      1      
iter:  14  05:36:59  -6.16  -4.46  -422.945452    2      1      
iter:  15  05:41:44  -6.63  -4.64  -422.945469    2      1      
iter:  16  05:46:27  -7.04  -4.68  -422.945267    2      1      
iter:  17  05:51:12  -7.53  -4.96  -422.945368    2      1      

Converged after 17 iterations.

Dipole moment: (-57.397517, -45.155352, 0.836682) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.645285
Potential:     -145.877956
External:        +0.000000
XC:            -312.320975
Entropy (-ST):   -1.765106
Local:          +11.490830
--------------------------
Free energy:   -423.827921
Extrapolated:  -422.945368

Fermi level: -5.83584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90156    0.14637
  0   346     -5.89270    0.14188
  0   347     -5.89103    0.14102
  0   348     -5.86227    0.12571

  1   345     -5.82313    0.20812
  1   346     -5.81433    0.19842
  1   347     -5.75984    0.14163
  1   348     -5.72363    0.10917



Forces in eV/Ang:
  0 O     0.00012   -0.02005    1.15868
  1 Pt   -0.00169   -0.01194   -0.36525
  2 Pt   -0.00060   -0.01938   -0.44524
  3 O    -1.68274    0.00030   -0.72040
  4 O     1.68280    0.00042   -0.72092
  5 O    -0.00311   -0.00368   -1.39974
  6 O     0.00040   -0.00171    1.78972
  7 Pt   -0.00087   -0.00726    0.48306
  8 Pt    0.00825   -0.07729    0.78563
  9 O    -1.57050   -0.00302    0.03004
 10 O     1.57102    0.00238    0.03434
 11 O     0.00502    0.07643   -0.45558
 12 O     0.00454    0.29876   -0.18976
 13 Pt   -0.01229   -0.16249   -0.00487
 14 Pt    0.00440    0.00631   -0.02373
 15 O     0.02859   -0.01290   -0.00197
 16 O    -0.02737   -0.01496   -0.00324
 17 O     0.00549   -0.02393   -0.15194
 18 O     0.00246    0.02109    0.01216
 19 Pt   -0.00766    0.14220   -0.25382
 20 Pt    0.01256   -0.00413   -0.00475
 21 O     0.07282   -0.11334    0.46197
 22 O    -0.07510   -0.10859    0.46196
 23 O     0.00439   -0.03819    0.14526
 24 O     0.00022    0.00087    1.13764
 25 Pt   -0.00098    0.02010   -0.37017
 26 Pt   -0.00022   -0.00070   -0.44592
 27 O    -1.69033    0.01390   -0.71992
 28 O     1.69028    0.01369   -0.72023
 29 O    -0.00008   -0.02752   -1.38038
 30 O     0.00015    0.00755    1.85162
 31 Pt    0.00077    0.01159    0.51745
 32 Pt    0.00319    0.08970    0.77513
 33 O    -1.61326   -0.01052    0.09194
 34 O     1.61386   -0.01598    0.09581
 35 O    -0.00157   -0.01849   -0.43467
 36 O     0.00686   -0.29524   -0.21608
 37 Pt   -0.00309    0.03060   -0.10898
 38 Pt    0.00376   -0.00317   -0.01345
 39 O    -0.03072   -0.00947    0.00400
 40 O     0.03256   -0.00706   -0.00584
 41 O    -0.00185   -0.00732   -0.26155
 42 O     0.00107    0.00449    0.00166
 43 Pt   -0.01844   -0.04697   -0.19805
 44 Pt    0.04456    0.06215    0.22637
 45 O     0.02614   -0.04886    0.02076
 46 O    -0.03267   -0.04975    0.05143
 47 O     0.01018    0.05449    0.21008
 48 O    -0.00001    0.01842    1.15733
 49 Pt   -0.00008   -0.00606   -0.36942
 50 Pt   -0.00042    0.01891   -0.44284
 51 O    -1.69131   -0.01411   -0.71912
 52 O     1.69124   -0.01404   -0.71938
 53 O    -0.00009    0.02505   -1.41396
 54 O     0.00027    0.00064    1.77691
 55 Pt    0.00429   -0.01859    0.53327
 56 Pt    0.00536    0.00179    0.69306
 57 O    -1.60375    0.01407    0.05129
 58 O     1.60345    0.01492    0.04727
 59 O    -0.00494   -0.01512   -0.59162
 60 O    -0.00191    0.00827    0.19304
 61 Pt   -0.01852    0.12275   -0.07184
 62 Pt    0.00156   -0.02379    0.05459
 63 O     0.03843    0.00452   -0.00996
 64 O    -0.03730    0.00224   -0.00554
 65 O    -0.00628   -0.01169   -0.77141
 66 O    -0.01769    0.01775    0.03773
 67 Pt   -0.00927   -0.14102   -0.28086
 68 Pt    0.07165    0.06388   -0.56458
 69 O     0.06979    0.10713    0.35361
 70 O    -0.07587    0.10427    0.47362
 71 O     0.02286   -0.00797    0.26471
 72 N    -0.03248   -0.01947    0.08927
 73 N    -0.07958    0.09698    0.00828
 74 O     0.04157   -0.05816   -0.08056
 75 O    -0.03472   -0.02880   -0.03452

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O     OO             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.766600    7.770248   24.530926    ( 0.0000,  0.0000,  0.0000)
  73 N      2.842895    5.466360   24.801350    ( 0.0000,  0.0000,  0.0000)
  74 O      3.326920    4.820871   23.990602    ( 0.0000,  0.0000,  0.0000)
  75 O      3.466724    8.260962   23.749920    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:39  -3.09   +inf  -423.061834    3      1      
iter:   2  06:36:24  -2.83  -2.54  -426.222601    4      1      
iter:   3  06:41:10  -2.84  -1.87  -423.731356    4      1      
iter:   4  06:45:56  -3.29  -2.16  -423.042630    3      1      
iter:   5  06:50:42  -3.94  -2.62  -422.967395    3      1      
iter:   6  06:55:27  -4.50  -3.19  -422.947219    3      1      
iter:   7  07:00:14  -5.00  -3.53  -422.948387    3      1      
iter:   8  07:04:58  -5.18  -3.77  -422.945307    2      1      
iter:   9  07:09:42  -5.48  -4.03  -422.944819    2      1      
iter:  10  07:14:27  -5.65  -3.92  -422.950002    2      1      
iter:  11  07:19:11  -5.51  -3.31  -422.945371    3      1      
iter:  12  07:23:55  -5.78  -4.06  -422.944792    2      1      
iter:  13  07:28:39  -5.94  -4.15  -422.945371    2      1      
iter:  14  07:33:24  -6.28  -4.13  -422.945314    2      1      
iter:  15  07:38:06  -6.29  -4.36  -422.944478    2      1      
iter:  16  07:42:51  -6.91  -4.45  -422.944668    2      1      
iter:  17  07:47:34  -6.91  -4.71  -422.944909    2      1      
iter:  18  07:52:18  -7.17  -4.93  -422.944805    2      1      
iter:  19  07:57:03  -7.65  -5.02  -422.944794    2      1      

Converged after 19 iterations.

Dipole moment: (-57.398586, -45.169064, 0.825108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.085508
Potential:     -145.430822
External:        +0.000000
XC:            -312.191955
Entropy (-ST):   -1.764647
Local:          +11.474798
--------------------------
Free energy:   -423.827118
Extrapolated:  -422.944794

Fermi level: -5.84589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.91161    0.14636
  0   346     -5.90229    0.14164
  0   347     -5.90061    0.14077
  0   348     -5.87350    0.12635

  1   345     -5.83355    0.20853
  1   346     -5.82662    0.20087
  1   347     -5.76957    0.14131
  1   348     -5.73212    0.10789



Forces in eV/Ang:
  0 O     0.00012   -0.02003    1.15921
  1 Pt   -0.00171   -0.01202   -0.36588
  2 Pt   -0.00060   -0.01939   -0.44363
  3 O    -1.68478    0.00030   -0.71977
  4 O     1.68484    0.00042   -0.72030
  5 O    -0.00308   -0.00366   -1.39945
  6 O     0.00039   -0.00171    1.78293
  7 Pt   -0.00089   -0.00727    0.48012
  8 Pt    0.00821   -0.07722    0.78356
  9 O    -1.57059   -0.00298    0.02943
 10 O     1.57113    0.00242    0.03372
 11 O     0.00504    0.07642   -0.45668
 12 O     0.00444    0.29920   -0.18983
 13 Pt   -0.01195   -0.16063   -0.00698
 14 Pt    0.00438    0.00632   -0.02533
 15 O     0.02921   -0.01295   -0.00247
 16 O    -0.02803   -0.01500   -0.00380
 17 O     0.00595   -0.02356   -0.15918
 18 O     0.00226    0.02112    0.01230
 19 Pt   -0.00700    0.14106   -0.25282
 20 Pt    0.01242   -0.00534   -0.00715
 21 O     0.07390   -0.11194    0.45947
 22 O    -0.07600   -0.10739    0.45965
 23 O     0.00437   -0.03752    0.14198
 24 O     0.00023    0.00088    1.13819
 25 Pt   -0.00097    0.02014   -0.37077
 26 Pt   -0.00021   -0.00070   -0.44428
 27 O    -1.69238    0.01388   -0.71929
 28 O     1.69233    0.01368   -0.71960
 29 O    -0.00007   -0.02762   -1.38016
 30 O     0.00013    0.00757    1.84480
 31 Pt    0.00077    0.01154    0.51452
 32 Pt    0.00315    0.09008    0.77308
 33 O    -1.61341   -0.01055    0.09137
 34 O     1.61401   -0.01601    0.09524
 35 O    -0.00155   -0.01846   -0.43575
 36 O     0.00682   -0.29392   -0.21683
 37 Pt   -0.00283    0.02886   -0.11113
 38 Pt    0.00372   -0.00323   -0.01504
 39 O    -0.03018   -0.00940    0.00400
 40 O     0.03204   -0.00698   -0.00589
 41 O    -0.00142   -0.00998   -0.26029
 42 O     0.00106    0.00455    0.00191
 43 Pt   -0.01824   -0.04694   -0.19881
 44 Pt    0.04000    0.07330    0.21798
 45 O     0.02784   -0.04903    0.02006
 46 O    -0.03446   -0.05005    0.05012
 47 O     0.01076    0.05369    0.20698
 48 O    -0.00001    0.01839    1.15785
 49 Pt   -0.00010   -0.00604   -0.36998
 50 Pt   -0.00042    0.01891   -0.44118
 51 O    -1.69336   -0.01409   -0.71850
 52 O     1.69330   -0.01403   -0.71876
 53 O    -0.00007    0.02516   -1.41387
 54 O     0.00027    0.00063    1.77006
 55 Pt    0.00430   -0.01854    0.53029
 56 Pt    0.00539    0.00125    0.69120
 57 O    -1.60390    0.01408    0.05069
 58 O     1.60358    0.01491    0.04667
 59 O    -0.00488   -0.01513   -0.59259
 60 O    -0.00211    0.00645    0.19199
 61 Pt   -0.01805    0.12296   -0.07255
 62 Pt    0.00157   -0.02379    0.05283
 63 O     0.03872    0.00445   -0.01037
 64 O    -0.03770    0.00228   -0.00598
 65 O    -0.00556   -0.01017   -0.77262
 66 O    -0.01802    0.01774    0.03788
 67 Pt   -0.00961   -0.13981   -0.28052
 68 Pt    0.06649    0.05687   -0.55678
 69 O     0.07049    0.10615    0.35006
 70 O    -0.07559    0.10373    0.46972
 71 O     0.02337   -0.00807    0.25797
 72 N     0.28546    0.14428   -0.20796
 73 N    -0.03221    0.17376   -0.00797
 74 O     0.05324   -0.06197   -0.03315
 75 O    -0.28332   -0.17368    0.24426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                   N               
                     O             
                  N                
             O     O               
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt   O      O             
          O  Pt                    
               OPt OPt   O         
       Pt PtO     O  O             
            OO  O     O            
                 PtO Pt            
        PtO Pt  O      O           
          O  O Pt  PO              
        O            O             
         Pt  PO      O             
               OPt OPt  O          
       Pt PtO      O O             
                O                  
             O   PtO  O            
        Pt                         
          O    Pt   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      2.761698    7.772827   24.529871    ( 0.0000,  0.0000,  0.0000)
  73 N      2.848342    5.472662   24.809163    ( 0.0000,  0.0000,  0.0000)
  74 O      3.320979    4.828954   23.989938    ( 0.0000,  0.0000,  0.0000)
  75 O      3.463918    8.253914   23.749843    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.503596    0.000000    0.000000    36     0.1807
  2. axis:    yes   -0.000000    9.816217    0.000000    56     0.1753
  3. axis:    no     0.000000    0.000000   33.007191   184     0.1794

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1784

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:28:17  -3.02   +inf  -423.349985    3      1      
iter:   2  08:33:04  -2.28  -2.29  -434.915286    37     1      
iter:   3  08:37:51  -2.75  -1.58  -423.144860    33     1      
iter:   4  08:42:39  -3.23  -2.40  -422.968475    3      1      
iter:   5  08:47:24  -3.59  -3.05  -422.959804    3      1      
iter:   6  08:52:11  -4.43  -3.08  -422.948234    3      1      
iter:   7  08:56:56  -4.79  -3.54  -422.945170    2      1      
iter:   8  09:01:40  -4.93  -3.60  -422.947263    3      1      
iter:   9  09:06:26  -5.50  -3.90  -422.945214    2      1      
iter:  10  09:11:10  -5.47  -3.93  -422.945357    3      1      
iter:  11  09:15:55  -5.61  -3.94  -422.946956    2      1      
iter:  12  09:20:40  -5.90  -3.57  -422.945760    2      1      
iter:  13  09:25:25  -6.01  -4.32  -422.945100    2      1      
iter:  14  09:30:10  -6.15  -4.31  -422.945889    2      1      
iter:  15  09:34:55  -6.76  -4.48  -422.945614    2      1      
iter:  16  09:39:40  -6.89  -4.40  -422.945459    2      1      
iter:  17  09:44:23  -7.03  -4.77  -422.945514    2      1      
iter:  18  09:49:10  -7.21  -4.78  -422.945709    2      1      
iter:  19  09:53:54  -7.54  -4.75  -422.945448    2      1      

Converged after 19 iterations.

Dipole moment: (-57.399231, -45.163991, 0.829203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12114469.823091)

Kinetic:        +24.404741
Potential:     -145.672369
External:        +0.000000
XC:            -312.280865
Entropy (-ST):   -1.764085
Local:          +11.485087
--------------------------
Free energy:   -423.827490
Extrapolated:  -422.945448

Fermi level: -5.84198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90753    0.14628
  0   346     -5.89873    0.14182
  0   347     -5.89705    0.14095
  0   348     -5.87038    0.12679

  1   345     -5.83048    0.20946
  1   346     -5.82393    0.20222
  1   347     -5.76588    0.14152
  1   348     -5.72644    0.10645


