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

User:   hao@node495.cluster
Date:   Sun Dec 19 22:43:02 2021
Arch:   x86_64
Pid:    7804
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: -12112426.843907

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: 107.12 MiB
  Calculator: 905.24 MiB
    Density: 22.13 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.94 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: 879.17 MiB
      Arrays psit_nG: 705.52 MiB
      Eigensolver: 169.34 MiB
      Projections: 2.18 MiB
      Projectors: 2.13 MiB

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

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 417
Bands to converge: occupied states only
Number of valence electrons: 688

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        OPt   O      O             
           O Pt                    
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.339427    1.947983   25.596405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298325    2.986870   25.058114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.281286    4.014526   24.494435    ( 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  22:48:54  +0.88   +inf  -540.563767    2      1      
iter:   2  22:53:24  -0.13  -1.04  -498.765763    34     1      
iter:   3  22:57:56  +0.14  -1.11  -575.159367    36     1      
iter:   4  23:02:28  -0.32  -1.05  -424.388907    36     1      
iter:   5  23:07:01  -0.94  -1.45  -423.647713    4      1      
iter:   6  23:11:33  -1.58  -1.46  -423.130705    4      1      
iter:   7  23:16:05  -1.78  -1.48  -421.742342    4      1      
iter:   8  23:20:38  -1.91  -1.52  -423.260330    3      1      
iter:   9  23:25:10  -1.50  -1.55  -439.888434    3      1      
iter:  10  23:29:42  -1.70  -1.46  -421.160546    4      1      
iter:  11  23:34:14  -2.30  -1.69  -420.069022    4      1      
iter:  12  23:38:45  -2.55  -1.73  -420.820716    4      1      
iter:  13  23:43:17  -2.01  -1.74  -419.022033    4      1      
iter:  14  23:47:49  -2.64  -2.09  -418.847733    3      1      
iter:  15  23:52:21  -2.46  -2.14  -418.674287    4      1      
iter:  16  23:56:53  -2.62  -2.31  -419.767462    3      1      
iter:  17  00:01:25  -2.82  -2.01  -418.772419    4      1      
iter:  18  00:05:57  -2.97  -2.27  -418.597309    3      1      
iter:  19  00:10:30  -3.13  -2.46  -418.587102    3      1      
iter:  20  00:15:03  -3.19  -2.53  -418.523079    3      1      
iter:  21  00:19:36  -3.38  -2.75  -418.526595    3      1      
iter:  22  00:24:09  -3.73  -2.82  -418.509917    3      1      
iter:  23  00:28:41  -4.15  -2.94  -418.512450    2      1      
iter:  24  00:33:13  -4.32  -3.00  -418.506648    3      1      
iter:  25  00:37:46  -4.39  -3.10  -418.509016    3      1      
iter:  26  00:42:17  -4.43  -3.19  -418.507355    3      1      
iter:  27  00:46:48  -4.73  -3.29  -418.506283    3      1      
iter:  28  00:51:19  -4.99  -3.43  -418.507239    3      1      
iter:  29  00:55:50  -5.40  -3.45  -418.505416    3      1      
iter:  30  01:00:22  -5.42  -3.62  -418.506697    3      1      
iter:  31  01:04:53  -5.73  -3.70  -418.506277    3      1      
iter:  32  01:09:23  -5.69  -3.75  -418.506335    3      1      
iter:  33  01:13:54  -5.78  -3.90  -418.506047    3      1      
iter:  34  01:18:26  -5.99  -3.96  -418.505884    3      1      
iter:  35  01:22:58  -6.39  -4.07  -418.506254    2      1      
iter:  36  01:27:29  -6.30  -4.04  -418.505922    3      1      
iter:  37  01:32:01  -6.37  -4.32  -418.506201    2      1      
iter:  38  01:36:33  -6.95  -4.34  -418.506120    2      1      
iter:  39  01:41:05  -6.92  -4.43  -418.506203    2      1      
iter:  40  01:45:37  -6.90  -4.42  -418.506195    2      1      
iter:  41  01:50:08  -7.23  -4.68  -418.506078    2      1      
iter:  42  01:54:38  -7.56  -4.62  -418.506128    2      1      

Converged after 42 iterations.

Dipole moment: (-55.906802, -33.047112, 0.026051) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +22.927757
Potential:     -140.437574
External:        +0.000000
XC:            -311.208961
Entropy (-ST):   -1.629572
Local:          +11.027436
--------------------------
Free energy:   -419.320914
Extrapolated:  -418.506128

Fermi level: -6.51553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.58051    0.14599
  0   343     -6.57762    0.14454
  0   344     -6.56754    0.13937
  0   345     -6.56622    0.13868

  1   342     -6.49017    0.19419
  1   343     -6.48756    0.19134
  1   344     -6.43687    0.13906
  1   345     -6.40074    0.10705



Forces in eV/Ang:
  0 O    -0.00001   -0.01806    1.17960
  1 Pt   -0.00014   -0.00207   -0.39093
  2 Pt   -0.00003   -0.01909   -0.44213
  3 O    -1.68103    0.00037   -0.71760
  4 O     1.68106    0.00037   -0.71763
  5 O     0.00010   -0.04186   -1.39725
  6 O    -0.00004    0.00138    1.77723
  7 Pt   -0.00002    0.01680    0.47073
  8 Pt   -0.00009    0.05910    0.96023
  9 O    -1.58246    0.00418    0.05769
 10 O     1.58234    0.00432    0.05775
 11 O     0.00013    0.01533   -0.61915
 12 O    -0.00052   -0.32493   -0.12573
 13 Pt   -0.00047    0.42648   -0.28699
 14 Pt    0.00073   -0.02159    0.01838
 15 O     0.00369    0.00102    0.01430
 16 O    -0.00208   -0.00042    0.01241
 17 O     0.02225    0.19556   -1.17496
 18 O     0.00072   -0.00877    0.02710
 19 Pt    0.00015    0.00574    0.06994
 20 Pt   -0.00836   -0.60535    0.13867
 21 O    -0.34452    0.55166    0.36376
 22 O     0.34668    0.55100    0.36271
 23 O    -0.00033    0.02683    0.00776
 24 O     0.00002   -0.00083    1.15461
 25 Pt   -0.00016    0.02744   -0.39214
 26 Pt    0.00001   -0.00104   -0.43507
 27 O    -1.68931    0.01323   -0.71716
 28 O     1.68934    0.01324   -0.71720
 29 O     0.00012    0.03535   -1.39925
 30 O    -0.00003   -0.00090    1.82862
 31 Pt   -0.00003    0.01119    0.54057
 32 Pt    0.00016   -0.11812    0.67697
 33 O    -1.60119   -0.02002    0.04539
 34 O     1.60104   -0.02015    0.04543
 35 O     0.00025   -0.01335   -0.69081
 36 O    -0.00074    0.26363    0.05498
 37 Pt    0.00008   -0.20561   -0.06647
 38 Pt    0.00002    0.01474    0.04517
 39 O     0.05152    0.00242   -0.00347
 40 O    -0.05035    0.00401   -0.00518
 41 O     0.00040   -0.19579   -0.46540
 42 O    -0.00159   -0.03722    0.04388
 43 Pt    0.00223   -0.12478   -0.23851
 44 Pt    0.00099    0.08506   -0.93705
 45 O    -0.08299   -0.15205    0.68092
 46 O     0.08409   -0.15457    0.67845
 47 O     0.00067    0.02091    0.10914
 48 O     0.00002    0.01910    1.17524
 49 Pt   -0.00009   -0.02530   -0.39166
 50 Pt    0.00001    0.02044   -0.44202
 51 O    -1.68957   -0.01367   -0.71804
 52 O     1.68962   -0.01367   -0.71804
 53 O     0.00014    0.00659   -1.41396
 54 O    -0.00005   -0.00209    1.78711
 55 Pt    0.00014   -0.02478    0.52821
 56 Pt    0.00005    0.06184    0.80733
 57 O    -1.61007    0.01360    0.07169
 58 O     1.61001    0.01357    0.07141
 59 O     0.00019   -0.01203   -0.59529
 60 O    -0.00024    0.01298   -0.32988
 61 Pt    0.00035   -0.12093   -0.24826
 62 Pt    0.00014   -0.00528    0.00617
 63 O     0.01860   -0.00993    0.01196
 64 O    -0.01858   -0.00984    0.01134
 65 O    -0.00025   -0.02341   -0.01361
 66 O    -0.00086   -0.00109    0.00770
 67 Pt   -0.00028    0.11167   -0.09598
 68 Pt    0.00102    0.00318   -0.11008
 69 O    -0.05059   -0.14565    0.62941
 70 O     0.04558   -0.14370    0.62915
 71 O     0.00050   -0.02686   -0.00536
 72 N    -0.16239    2.60536   -1.26443
 73 N     0.20332   -4.19808    2.13356
 74 O    -0.08317    1.57410   -0.72135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        OPt   O      O             
           O Pt                    
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.338451    1.970376   25.583057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300325    2.951071   25.075847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.280458    4.029777   24.489392    ( 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  02:05:01  -1.85   +inf  -419.743122    34     1      
iter:   2  02:09:33  -2.01  -2.14  -430.351117    35     1      
iter:   3  02:14:05  -2.31  -1.64  -419.243757    4      1      
iter:   4  02:18:38  -2.66  -2.23  -418.899019    4      1      
iter:   5  02:23:11  -2.94  -2.46  -418.672182    4      1      
iter:   6  02:27:42  -2.78  -2.65  -418.547323    3      1      
iter:   7  02:32:13  -3.20  -2.84  -418.551083    3      1      
iter:   8  02:36:45  -3.43  -2.72  -418.517883    2      1      
iter:   9  02:41:16  -3.90  -3.16  -418.505486    3      1      
iter:  10  02:45:48  -3.50  -3.02  -418.512128    3      1      
iter:  11  02:50:21  -3.26  -2.91  -418.478659    3      1      
iter:  12  02:54:52  -3.87  -3.45  -418.478312    3      1      
iter:  13  02:59:23  -4.37  -3.60  -418.477135    3      1      
iter:  14  03:03:56  -4.45  -3.67  -418.476757    3      1      
iter:  15  03:08:28  -5.13  -3.70  -418.478148    3      1      
iter:  16  03:13:02  -5.29  -3.63  -418.475729    3      1      
iter:  17  03:17:34  -5.37  -3.80  -418.476898    3      1      
iter:  18  03:22:07  -5.80  -4.05  -418.476642    3      1      
iter:  19  03:26:39  -6.08  -4.23  -418.476737    3      1      
iter:  20  03:31:10  -6.15  -4.36  -418.476804    2      1      
iter:  21  03:35:43  -6.52  -4.20  -418.476460    2      1      
iter:  22  03:40:15  -6.28  -3.90  -418.476887    2      1      
iter:  23  03:44:49  -6.43  -4.43  -418.476438    2      1      
iter:  24  03:49:21  -6.59  -4.35  -418.476645    2      1      
iter:  25  03:53:52  -6.71  -4.54  -418.476597    2      1      
iter:  26  03:58:25  -7.30  -4.70  -418.476593    2      1      
iter:  27  04:02:52  -7.49  -4.81  -418.476649    2      1      

Converged after 27 iterations.

Dipole moment: (-55.903800, -33.139862, 0.109253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +26.565661
Potential:     -143.330505
External:        +0.000000
XC:            -311.924477
Entropy (-ST):   -1.629886
Local:          +11.027615
--------------------------
Free energy:   -419.291592
Extrapolated:  -418.476649

Fermi level: -6.44535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.51057    0.14611
  0   343     -6.50768    0.14466
  0   344     -6.49762    0.13951
  0   345     -6.49627    0.13881

  1   342     -6.42026    0.19449
  1   343     -6.41662    0.19052
  1   344     -6.36689    0.13926
  1   345     -6.33107    0.10747



Forces in eV/Ang:
  0 O    -0.00001   -0.01816    1.17880
  1 Pt   -0.00014   -0.00214   -0.39005
  2 Pt   -0.00003   -0.01915   -0.44184
  3 O    -1.68181    0.00039   -0.71833
  4 O     1.68184    0.00039   -0.71836
  5 O     0.00011   -0.04215   -1.39924
  6 O    -0.00004    0.00138    1.78060
  7 Pt   -0.00002    0.01676    0.47142
  8 Pt   -0.00008    0.05981    0.96103
  9 O    -1.58239    0.00418    0.05799
 10 O     1.58227    0.00431    0.05806
 11 O     0.00013    0.01534   -0.61884
 12 O    -0.00051   -0.32427   -0.12453
 13 Pt   -0.00044    0.42745   -0.28458
 14 Pt    0.00073   -0.02209    0.01986
 15 O     0.00438    0.00102    0.01449
 16 O    -0.00278   -0.00043    0.01259
 17 O     0.02223    0.19315   -1.17938
 18 O     0.00072   -0.00842    0.02726
 19 Pt    0.00024    0.00320    0.06203
 20 Pt   -0.00858   -0.58820    0.13468
 21 O    -0.34378    0.55228    0.36778
 22 O     0.34599    0.55160    0.36663
 23 O    -0.00067    0.02230    0.01721
 24 O     0.00002   -0.00083    1.15388
 25 Pt   -0.00016    0.02762   -0.39125
 26 Pt    0.00001   -0.00107   -0.43455
 27 O    -1.69001    0.01320   -0.71788
 28 O     1.69004    0.01321   -0.71793
 29 O     0.00012    0.03536   -1.40112
 30 O    -0.00003   -0.00079    1.83275
 31 Pt   -0.00003    0.01128    0.54099
 32 Pt    0.00015   -0.11795    0.67785
 33 O    -1.60141   -0.01995    0.04556
 34 O     1.60126   -0.02008    0.04559
 35 O     0.00025   -0.01321   -0.69091
 36 O    -0.00073    0.26453    0.05574
 37 Pt    0.00008   -0.21221   -0.06376
 38 Pt    0.00001    0.01414    0.04617
 39 O     0.05222    0.00246   -0.00288
 40 O    -0.05105    0.00406   -0.00459
 41 O     0.00038   -0.19375   -0.44001
 42 O    -0.00159   -0.03788    0.04535
 43 Pt    0.00217   -0.11077   -0.23435
 44 Pt    0.00124    0.06977   -0.94319
 45 O    -0.08281   -0.15431    0.67480
 46 O     0.08394   -0.15681    0.67246
 47 O     0.00090    0.02239    0.09601
 48 O     0.00002    0.01922    1.17443
 49 Pt   -0.00009   -0.02543   -0.39063
 50 Pt    0.00001    0.02053   -0.44161
 51 O    -1.69024   -0.01365   -0.71875
 52 O     1.69029   -0.01366   -0.71875
 53 O     0.00014    0.00688   -1.41595
 54 O    -0.00005   -0.00221    1.79073
 55 Pt    0.00014   -0.02480    0.52868
 56 Pt    0.00005    0.06091    0.80801
 57 O    -1.61023    0.01352    0.07182
 58 O     1.61017    0.01349    0.07155
 59 O     0.00020   -0.01221   -0.59508
 60 O    -0.00023    0.01080   -0.32918
 61 Pt    0.00032   -0.11454   -0.24589
 62 Pt    0.00013   -0.00413    0.00724
 63 O     0.01959   -0.00995    0.01233
 64 O    -0.01956   -0.00986    0.01172
 65 O    -0.00026   -0.02230   -0.01218
 66 O    -0.00086   -0.00033    0.00792
 67 Pt   -0.00031    0.10170   -0.09437
 68 Pt    0.00098   -0.00522   -0.11138
 69 O    -0.04999   -0.14225    0.62818
 70 O     0.04494   -0.14029    0.62792
 71 O     0.00050   -0.02388   -0.00166
 72 N     0.08359   -3.65442    1.95754
 73 N    -0.06041    5.19396   -2.79966
 74 O    -0.02178   -1.57492    0.97593

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        OPt   O      O             
           O Pt                    
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.338113    1.957981   25.590966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300891    2.966138   25.067173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279890    4.026310   24.492362    ( 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  04:17:21  -2.44   +inf  -419.486079    37     1      
iter:   2  04:21:53  -2.06  -2.14  -434.735523    3      1      
iter:   3  04:26:26  -2.46  -1.56  -418.760466    34     1      
iter:   4  04:30:58  -2.94  -2.57  -418.655729    3      1      
iter:   5  04:35:30  -3.28  -2.83  -418.596657    4      1      
iter:   6  04:40:03  -3.69  -3.01  -418.598999    3      1      
iter:   7  04:44:34  -4.09  -3.14  -418.596179    3      1      
iter:   8  04:49:07  -4.27  -3.00  -418.583636    3      1      
iter:   9  04:53:39  -4.25  -3.51  -418.581347    3      1      
iter:  10  04:58:11  -4.19  -3.35  -418.573915    3      1      
iter:  11  05:02:44  -4.13  -3.68  -418.573541    3      1      
iter:  12  05:07:17  -4.38  -3.71  -418.572053    3      1      
iter:  13  05:11:50  -5.07  -3.80  -418.573482    3      1      
iter:  14  05:16:22  -5.57  -3.64  -418.572308    3      1      
iter:  15  05:20:53  -5.54  -3.79  -418.572405    3      1      
iter:  16  05:25:24  -5.58  -4.03  -418.572693    2      1      
iter:  17  05:29:56  -6.01  -4.11  -418.572243    3      1      
iter:  18  05:34:27  -5.88  -4.25  -418.572457    3      1      
iter:  19  05:38:58  -6.03  -4.46  -418.572191    3      1      
iter:  20  05:43:29  -6.18  -4.38  -418.572440    3      1      
iter:  21  05:48:01  -6.62  -4.28  -418.572413    2      1      
iter:  22  05:52:31  -6.97  -4.76  -418.572393    2      1      
iter:  23  05:56:57  -7.30  -4.79  -418.572409    2      1      
iter:  24  06:01:19  -7.58  -4.89  -418.572316    2      1      

Converged after 24 iterations.

Dipole moment: (-55.904519, -33.102459, 0.076358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.745597
Potential:     -141.136513
External:        +0.000000
XC:            -311.395372
Entropy (-ST):   -1.629935
Local:          +11.028939
--------------------------
Free energy:   -419.387283
Extrapolated:  -418.572316

Fermi level: -6.47330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.53847    0.14609
  0   343     -6.53562    0.14465
  0   344     -6.52534    0.13939
  0   345     -6.52407    0.13873

  1   342     -6.44820    0.19449
  1   343     -6.44502    0.19102
  1   344     -6.39462    0.13905
  1   345     -6.35883    0.10732



Forces in eV/Ang:
  0 O    -0.00000   -0.01811    1.18120
  1 Pt   -0.00014   -0.00212   -0.38924
  2 Pt   -0.00003   -0.01907   -0.44056
  3 O    -1.68239    0.00034   -0.71768
  4 O     1.68242    0.00034   -0.71772
  5 O     0.00010   -0.04200   -1.39890
  6 O    -0.00004    0.00134    1.77918
  7 Pt   -0.00002    0.01679    0.47076
  8 Pt   -0.00008    0.05946    0.96057
  9 O    -1.58407    0.00418    0.05779
 10 O     1.58395    0.00432    0.05785
 11 O     0.00013    0.01534   -0.61887
 12 O    -0.00051   -0.32443   -0.12524
 13 Pt   -0.00045    0.42704   -0.28678
 14 Pt    0.00073   -0.02181    0.01828
 15 O     0.00380    0.00101    0.01416
 16 O    -0.00220   -0.00044    0.01227
 17 O     0.02226    0.19418   -1.17913
 18 O     0.00072   -0.00874    0.02787
 19 Pt    0.00022    0.00406    0.06047
 20 Pt   -0.00854   -0.59572    0.13673
 21 O    -0.34317    0.55165    0.36274
 22 O     0.34536    0.55102    0.36168
 23 O    -0.00046    0.02374    0.00768
 24 O     0.00002   -0.00082    1.15625
 25 Pt   -0.00016    0.02748   -0.39047
 26 Pt    0.00001   -0.00104   -0.43352
 27 O    -1.69067    0.01329   -0.71723
 28 O     1.69070    0.01330   -0.71728
 29 O     0.00012    0.03534   -1.40093
 30 O    -0.00003   -0.00097    1.83054
 31 Pt   -0.00003    0.01123    0.54052
 32 Pt    0.00016   -0.11814    0.67756
 33 O    -1.60293   -0.02000    0.04545
 34 O     1.60278   -0.02013    0.04549
 35 O     0.00025   -0.01334   -0.69042
 36 O    -0.00073    0.26401    0.05516
 37 Pt    0.00008   -0.20920   -0.06639
 38 Pt    0.00002    0.01459    0.04462
 39 O     0.05159    0.00252   -0.00338
 40 O    -0.05043    0.00411   -0.00509
 41 O     0.00039   -0.19462   -0.45470
 42 O    -0.00159   -0.03731    0.04504
 43 Pt    0.00226   -0.11698   -0.23988
 44 Pt    0.00119    0.07610   -0.93736
 45 O    -0.08245   -0.15350    0.67654
 46 O     0.08355   -0.15602    0.67416
 47 O     0.00084    0.02230    0.09845
 48 O     0.00002    0.01916    1.17684
 49 Pt   -0.00009   -0.02531   -0.38996
 50 Pt    0.00001    0.02042   -0.44048
 51 O    -1.69094   -0.01370   -0.71812
 52 O     1.69099   -0.01370   -0.71813
 53 O     0.00014    0.00675   -1.41570
 54 O    -0.00005   -0.00198    1.78895
 55 Pt    0.00014   -0.02480    0.52824
 56 Pt    0.00005    0.06147    0.80769
 57 O    -1.61179    0.01357    0.07175
 58 O     1.61174    0.01354    0.07147
 59 O     0.00020   -0.01206   -0.59495
 60 O    -0.00023    0.01176   -0.32970
 61 Pt    0.00033   -0.11746   -0.24835
 62 Pt    0.00014   -0.00488    0.00596
 63 O     0.01871   -0.01001    0.01195
 64 O    -0.01869   -0.00992    0.01133
 65 O    -0.00026   -0.02284   -0.01578
 66 O    -0.00086   -0.00078    0.00819
 67 Pt   -0.00031    0.10639   -0.09938
 68 Pt    0.00100   -0.00167   -0.11365
 69 O    -0.04972   -0.14347    0.62636
 70 O     0.04468   -0.14153    0.62615
 71 O     0.00051   -0.02533   -0.00711
 72 N    -0.05325   -0.14767    0.12363
 73 N     0.03850    0.76711   -0.46027
 74 O    -0.02985   -0.55473    0.40662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        OPt   O      O             
           O Pt                    
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.337095    1.954342   25.595103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301590    2.975835   25.061326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279322    4.019779   24.496678    ( 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  06:32:25  -2.90   +inf  -418.632914    3      1      
iter:   2  06:36:57  -3.31  -2.86  -419.068753    3      1      
iter:   3  06:41:28  -3.58  -2.23  -418.611300    3      1      
iter:   4  06:45:59  -3.51  -2.85  -418.567966    3      1      
iter:   5  06:50:32  -4.06  -3.15  -418.571284    3      1      
iter:   6  06:55:03  -4.46  -3.43  -418.566119    3      1      
iter:   7  06:59:34  -4.67  -3.76  -418.565608    3      1      
iter:   8  07:04:05  -4.31  -3.74  -418.564606    3      1      
iter:   9  07:08:37  -4.85  -3.49  -418.563251    2      1      
iter:  10  07:13:09  -5.12  -3.89  -418.563243    2      1      
iter:  11  07:17:41  -5.36  -4.19  -418.563029    2      1      
iter:  12  07:22:14  -5.74  -4.29  -418.563791    3      1      
iter:  13  07:26:46  -6.21  -4.26  -418.563167    2      1      
iter:  14  07:31:18  -6.61  -4.50  -418.563302    2      1      
iter:  15  07:35:52  -6.67  -4.61  -418.563355    2      1      
iter:  16  07:40:24  -6.96  -4.38  -418.563299    2      1      
iter:  17  07:44:56  -7.12  -4.54  -418.563324    2      1      
iter:  18  07:49:28  -7.19  -4.81  -418.563203    2      1      
iter:  19  07:53:59  -7.53  -4.78  -418.563413    2      1      

Converged after 19 iterations.

Dipole moment: (-55.905089, -33.072716, 0.048991) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.355996
Potential:     -140.780312
External:        +0.000000
XC:            -311.356074
Entropy (-ST):   -1.629456
Local:          +11.031706
--------------------------
Free energy:   -419.378141
Extrapolated:  -418.563413

Fermi level: -6.49657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.56166    0.14605
  0   343     -6.55870    0.14456
  0   344     -6.54861    0.13939
  0   345     -6.54729    0.13870

  1   342     -6.47116    0.19414
  1   343     -6.46838    0.19111
  1   344     -6.41796    0.13911
  1   345     -6.38189    0.10714



Forces in eV/Ang:
  0 O    -0.00001   -0.01805    1.18043
  1 Pt   -0.00014   -0.00213   -0.39122
  2 Pt   -0.00003   -0.01900   -0.44280
  3 O    -1.68274    0.00035   -0.71796
  4 O     1.68277    0.00034   -0.71799
  5 O     0.00011   -0.04196   -1.39838
  6 O    -0.00004    0.00120    1.77584
  7 Pt   -0.00002    0.01679    0.46960
  8 Pt   -0.00008    0.05907    0.95951
  9 O    -1.58318    0.00415    0.05743
 10 O     1.58306    0.00428    0.05749
 11 O     0.00013    0.01530   -0.61907
 12 O    -0.00052   -0.32459   -0.12515
 13 Pt   -0.00046    0.42709   -0.28583
 14 Pt    0.00073   -0.02125    0.01933
 15 O     0.00449    0.00096    0.01427
 16 O    -0.00289   -0.00049    0.01238
 17 O     0.02225    0.19512   -1.17538
 18 O     0.00072   -0.00860    0.02758
 19 Pt    0.00021    0.00465    0.06537
 20 Pt   -0.00856   -0.60123    0.13511
 21 O    -0.34396    0.55173    0.36369
 22 O     0.34612    0.55111    0.36265
 23 O    -0.00039    0.02543    0.00614
 24 O     0.00002   -0.00083    1.15546
 25 Pt   -0.00016    0.02745   -0.39259
 26 Pt    0.00001   -0.00106   -0.43588
 27 O    -1.69109    0.01332   -0.71751
 28 O     1.69112    0.01333   -0.71756
 29 O     0.00012    0.03537   -1.40048
 30 O    -0.00003   -0.00096    1.82688
 31 Pt   -0.00003    0.01122    0.53960
 32 Pt    0.00016   -0.11806    0.67649
 33 O    -1.60182   -0.02005    0.04518
 34 O     1.60167   -0.02018    0.04522
 35 O     0.00025   -0.01337   -0.69042
 36 O    -0.00074    0.26411    0.05537
 37 Pt    0.00008   -0.20767   -0.06550
 38 Pt    0.00002    0.01462    0.04610
 39 O     0.05196    0.00269   -0.00339
 40 O    -0.05080    0.00429   -0.00510
 41 O     0.00041   -0.19533   -0.45955
 42 O    -0.00159   -0.03720    0.04427
 43 Pt    0.00237   -0.12111   -0.24017
 44 Pt    0.00107    0.08184   -0.94257
 45 O    -0.08313   -0.15289    0.67852
 46 O     0.08422   -0.15541    0.67608
 47 O     0.00080    0.02139    0.10271
 48 O     0.00002    0.01910    1.17610
 49 Pt   -0.00009   -0.02527   -0.39203
 50 Pt    0.00001    0.02037   -0.44269
 51 O    -1.69134   -0.01373   -0.71840
 52 O     1.69139   -0.01374   -0.71840
 53 O     0.00015    0.00668   -1.41504
 54 O    -0.00005   -0.00186    1.78568
 55 Pt    0.00014   -0.02479    0.52727
 56 Pt    0.00005    0.06179    0.80645
 57 O    -1.61077    0.01366    0.07148
 58 O     1.61071    0.01363    0.07120
 59 O     0.00020   -0.01197   -0.59535
 60 O    -0.00024    0.01200   -0.32968
 61 Pt    0.00033   -0.11924   -0.24736
 62 Pt    0.00013   -0.00550    0.00734
 63 O     0.01918   -0.01014    0.01204
 64 O    -0.01915   -0.01005    0.01142
 65 O    -0.00025   -0.02336   -0.01229
 66 O    -0.00086   -0.00115    0.00812
 67 Pt   -0.00030    0.10948   -0.09823
 68 Pt    0.00101    0.00060   -0.11305
 69 O    -0.05033   -0.14446    0.62783
 70 O     0.04529   -0.14253    0.62763
 71 O     0.00052   -0.02601   -0.00760
 72 N    -0.08017    1.22958   -0.60297
 73 N     0.06643   -1.80568    0.92715
 74 O    -0.03791    0.54948   -0.20544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        OPt   O      O             
           O Pt                    
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.336042    1.955746   25.596064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.302427    2.976064   25.060495    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278694    4.017668   24.499024    ( 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  08:19:30  -4.15   +inf  -418.563928    3      1      
iter:   2  08:24:02  -4.56  -3.49  -418.602553    3      1      
iter:   3  08:28:34  -4.72  -2.78  -418.561668    2      1      
iter:   4  08:33:06  -5.22  -3.70  -418.563276    2      1      
iter:   5  08:37:39  -5.34  -3.76  -418.560589    3      1      
iter:   6  08:42:10  -5.50  -3.83  -418.561145    2      1      
iter:   7  08:46:43  -5.80  -4.22  -418.561313    3      1      
iter:   8  08:51:15  -5.74  -4.13  -418.561174    3      1      
iter:   9  08:55:48  -6.09  -4.62  -418.561231    2      1      
iter:  10  09:00:21  -6.35  -4.53  -418.561129    3      1      
iter:  11  09:04:52  -6.55  -4.71  -418.561332    2      1      
iter:  12  09:09:22  -7.22  -4.67  -418.561101    2      1      
iter:  13  09:13:54  -7.22  -4.63  -418.561144    2      1      
iter:  14  09:18:24  -7.47  -5.05  -418.561177    2      1      

Converged after 14 iterations.

Dipole moment: (-55.905035, -33.066998, 0.041838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.726979
Potential:     -141.052342
External:        +0.000000
XC:            -311.451134
Entropy (-ST):   -1.629636
Local:          +11.030138
--------------------------
Free energy:   -419.375995
Extrapolated:  -418.561177

Fermi level: -6.50239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.56758    0.14610
  0   343     -6.56459    0.14459
  0   344     -6.55422    0.13927
  0   345     -6.55302    0.13865

  1   342     -6.47703    0.19419
  1   343     -6.47433    0.19124
  1   344     -6.42364    0.13897
  1   345     -6.38772    0.10715



Forces in eV/Ang:
  0 O    -0.00001   -0.01813    1.18039
  1 Pt   -0.00014   -0.00211   -0.39129
  2 Pt   -0.00003   -0.01910   -0.44195
  3 O    -1.68319    0.00035   -0.71815
  4 O     1.68322    0.00035   -0.71818
  5 O     0.00011   -0.04188   -1.39818
  6 O    -0.00004    0.00143    1.77489
  7 Pt   -0.00002    0.01676    0.46948
  8 Pt   -0.00008    0.05929    0.95974
  9 O    -1.58337    0.00419    0.05761
 10 O     1.58326    0.00433    0.05767
 11 O     0.00013    0.01536   -0.61929
 12 O    -0.00051   -0.32525   -0.12509
 13 Pt   -0.00045    0.42692   -0.28740
 14 Pt    0.00073   -0.02190    0.01827
 15 O     0.00421    0.00100    0.01419
 16 O    -0.00261   -0.00045    0.01229
 17 O     0.02228    0.19499   -1.18063
 18 O     0.00072   -0.00889    0.02809
 19 Pt    0.00017    0.00508    0.06631
 20 Pt   -0.00855   -0.60260    0.13432
 21 O    -0.34318    0.55184    0.36591
 22 O     0.34537    0.55119    0.36485
 23 O    -0.00048    0.02535    0.00636
 24 O     0.00002   -0.00082    1.15543
 25 Pt   -0.00016    0.02746   -0.39244
 26 Pt    0.00001   -0.00105   -0.43483
 27 O    -1.69144    0.01326   -0.71768
 28 O     1.69147    0.01327   -0.71773
 29 O     0.00012    0.03533   -1.40010
 30 O    -0.00003   -0.00098    1.82645
 31 Pt   -0.00003    0.01124    0.53920
 32 Pt    0.00016   -0.11811    0.67649
 33 O    -1.60222   -0.01997    0.04527
 34 O     1.60207   -0.02010    0.04531
 35 O     0.00025   -0.01336   -0.69089
 36 O    -0.00074    0.26398    0.05561
 37 Pt    0.00008   -0.20737   -0.06740
 38 Pt    0.00002    0.01484    0.04478
 39 O     0.05217    0.00250   -0.00380
 40 O    -0.05101    0.00409   -0.00552
 41 O     0.00040   -0.19552   -0.46674
 42 O    -0.00158   -0.03732    0.04522
 43 Pt    0.00236   -0.12144   -0.23966
 44 Pt    0.00117    0.08298   -0.94337
 45 O    -0.08191   -0.15293    0.68099
 46 O     0.08302   -0.15544    0.67845
 47 O     0.00073    0.02165    0.10218
 48 O     0.00002    0.01916    1.17604
 49 Pt   -0.00009   -0.02529   -0.39196
 50 Pt    0.00001    0.02046   -0.44185
 51 O    -1.69171   -0.01367   -0.71858
 52 O     1.69175   -0.01368   -0.71858
 53 O     0.00015    0.00663   -1.41496
 54 O    -0.00005   -0.00207    1.78475
 55 Pt    0.00014   -0.02478    0.52694
 56 Pt    0.00005    0.06161    0.80687
 57 O    -1.61108    0.01354    0.07158
 58 O     1.61103    0.01351    0.07130
 59 O     0.00019   -0.01206   -0.59540
 60 O    -0.00024    0.01275   -0.32958
 61 Pt    0.00033   -0.11943   -0.24911
 62 Pt    0.00014   -0.00505    0.00606
 63 O     0.01912   -0.00998    0.01185
 64 O    -0.01910   -0.00988    0.01123
 65 O    -0.00026   -0.02305   -0.01717
 66 O    -0.00085   -0.00077    0.00877
 67 Pt   -0.00033    0.10935   -0.09733
 68 Pt    0.00103    0.00099   -0.11141
 69 O    -0.04958   -0.14464    0.63008
 70 O     0.04454   -0.14269    0.62988
 71 O     0.00051   -0.02609   -0.00704
 72 N    -0.06356    1.20094   -0.61194
 73 N     0.04970   -2.04028    1.07029
 74 O    -0.03074    0.81136   -0.35909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.335069    1.955694   25.598104    ( 0.0000,  0.0000,  0.0000)
  73 N      3.303041    2.975174   25.060506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278107    4.017608   24.499916    ( 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  10:06:42  -4.60   +inf  -418.567751    3      1      
iter:   2  10:11:14  -3.98  -3.13  -418.840411    3      1      
iter:   3  10:15:45  -4.22  -2.38  -418.562630    2      1      
iter:   4  10:20:16  -5.05  -4.13  -418.561426    3      1      
iter:   5  10:24:52  -5.55  -4.46  -418.561635    2      1      
iter:   6  10:29:22  -5.92  -4.59  -418.561403    2      1      
iter:   7  10:33:52  -6.24  -4.84  -418.561429    2      1      
iter:   8  10:38:24  -6.61  -4.83  -418.561423    2      1      
iter:   9  10:42:55  -6.95  -5.06  -418.561373    2      1      
iter:  10  10:47:26  -7.58  -4.70  -418.561524    2      1      

Converged after 10 iterations.

Dipole moment: (-55.904634, -33.068957, 0.045374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.628892
Potential:     -140.967221
External:        +0.000000
XC:            -311.432500
Entropy (-ST):   -1.629423
Local:          +11.024018
--------------------------
Free energy:   -419.376235
Extrapolated:  -418.561524

Fermi level: -6.49986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.56507    0.14611
  0   343     -6.56202    0.14457
  0   344     -6.55172    0.13929
  0   345     -6.55051    0.13866

  1   342     -6.47435    0.19403
  1   343     -6.47175    0.19119
  1   344     -6.42114    0.13901
  1   345     -6.38516    0.10713



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.18008
  1 Pt   -0.00014   -0.00209   -0.39151
  2 Pt   -0.00003   -0.01906   -0.44268
  3 O    -1.68344    0.00037   -0.71769
  4 O     1.68347    0.00037   -0.71772
  5 O     0.00011   -0.04192   -1.39741
  6 O    -0.00004    0.00133    1.77391
  7 Pt   -0.00002    0.01677    0.46975
  8 Pt   -0.00008    0.05919    0.95954
  9 O    -1.58324    0.00419    0.05829
 10 O     1.58312    0.00433    0.05835
 11 O     0.00013    0.01535   -0.61804
 12 O    -0.00051   -0.32503   -0.12427
 13 Pt   -0.00045    0.42713   -0.28606
 14 Pt    0.00073   -0.02167    0.01927
 15 O     0.00435    0.00100    0.01502
 16 O    -0.00275   -0.00045    0.01313
 17 O     0.02228    0.19525   -1.17733
 18 O     0.00071   -0.00876    0.02791
 19 Pt    0.00014    0.00485    0.06810
 20 Pt   -0.00853   -0.60149    0.14168
 21 O    -0.34368    0.55187    0.36503
 22 O     0.34588    0.55119    0.36391
 23 O    -0.00057    0.02592    0.00989
 24 O     0.00002   -0.00083    1.15510
 25 Pt   -0.00016    0.02746   -0.39272
 26 Pt    0.00001   -0.00108   -0.43560
 27 O    -1.69172    0.01328   -0.71722
 28 O     1.69175    0.01329   -0.71727
 29 O     0.00012    0.03535   -1.39940
 30 O    -0.00003   -0.00093    1.82536
 31 Pt   -0.00003    0.01125    0.53956
 32 Pt    0.00016   -0.11805    0.67628
 33 O    -1.60200   -0.01999    0.04592
 34 O     1.60185   -0.02012    0.04596
 35 O     0.00025   -0.01334   -0.68963
 36 O    -0.00075    0.26400    0.05631
 37 Pt    0.00009   -0.20733   -0.06570
 38 Pt    0.00001    0.01472    0.04586
 39 O     0.05220    0.00258   -0.00284
 40 O    -0.05103    0.00418   -0.00454
 41 O     0.00039   -0.19564   -0.46230
 42 O    -0.00160   -0.03732    0.04509
 43 Pt    0.00232   -0.12129   -0.23678
 44 Pt    0.00125    0.08195   -0.93539
 45 O    -0.08228   -0.15285    0.68183
 46 O     0.08344   -0.15537    0.67913
 47 O     0.00063    0.02094    0.10562
 48 O     0.00002    0.01916    1.17572
 49 Pt   -0.00009   -0.02531   -0.39220
 50 Pt    0.00001    0.02045   -0.44254
 51 O    -1.69197   -0.01371   -0.71812
 52 O     1.69202   -0.01372   -0.71812
 53 O     0.00015    0.00666   -1.41414
 54 O    -0.00005   -0.00202    1.78392
 55 Pt    0.00014   -0.02480    0.52729
 56 Pt    0.00005    0.06165    0.80664
 57 O    -1.61090    0.01356    0.07225
 58 O     1.61084    0.01353    0.07197
 59 O     0.00019   -0.01206   -0.59427
 60 O    -0.00024    0.01250   -0.32877
 61 Pt    0.00033   -0.11963   -0.24762
 62 Pt    0.00013   -0.00516    0.00699
 63 O     0.01923   -0.01006    0.01273
 64 O    -0.01921   -0.00997    0.01212
 65 O    -0.00026   -0.02321   -0.01445
 66 O    -0.00085   -0.00087    0.00853
 67 Pt   -0.00039    0.10945   -0.09574
 68 Pt    0.00104    0.00091   -0.10880
 69 O    -0.05005   -0.14485    0.62925
 70 O     0.04504   -0.14286    0.62898
 71 O     0.00048   -0.02602   -0.00497
 72 N    -0.04814    1.20907   -0.62546
 73 N     0.03530   -2.02333    1.09353
 74 O    -0.02284    0.78534   -0.34859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.334237    1.955361   25.600448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.303422    2.973764   25.061273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277591    4.018027   24.500452    ( 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  12:02:43  -4.47   +inf  -418.565247    3      1      
iter:   2  12:07:14  -4.06  -3.15  -418.740495    3      1      
iter:   3  12:11:45  -4.18  -2.50  -418.576567    3      1      
iter:   4  12:16:17  -4.71  -3.18  -418.563900    3      1      
iter:   5  12:20:48  -5.37  -4.20  -418.563529    2      1      
iter:   6  12:25:20  -5.75  -4.27  -418.563318    3      1      
iter:   7  12:29:52  -6.11  -4.48  -418.563338    2      1      
iter:   8  12:34:27  -6.37  -4.50  -418.563342    2      1      
iter:   9  12:38:58  -6.60  -4.70  -418.563410    2      1      
iter:  10  12:43:30  -6.81  -4.70  -418.563175    2      1      
iter:  11  12:48:02  -7.33  -4.73  -418.563314    2      1      
iter:  12  12:52:32  -7.78  -4.78  -418.563299    2      1      

Converged after 12 iterations.

Dipole moment: (-55.904583, -33.071181, 0.046957) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.456142
Potential:     -140.830841
External:        +0.000000
XC:            -311.394463
Entropy (-ST):   -1.629657
Local:          +11.020692
--------------------------
Free energy:   -419.378127
Extrapolated:  -418.563299

Fermi level: -6.49818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.56329    0.14606
  0   343     -6.56036    0.14458
  0   344     -6.55017    0.13936
  0   345     -6.54888    0.13869

  1   342     -6.47286    0.19424
  1   343     -6.47006    0.19118
  1   344     -6.41949    0.13904
  1   345     -6.38353    0.10717



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17990
  1 Pt   -0.00014   -0.00210   -0.39066
  2 Pt   -0.00003   -0.01907   -0.44166
  3 O    -1.68234    0.00036   -0.71769
  4 O     1.68236    0.00036   -0.71772
  5 O     0.00010   -0.04193   -1.39766
  6 O    -0.00004    0.00131    1.77797
  7 Pt   -0.00002    0.01676    0.47056
  8 Pt   -0.00008    0.05920    0.96015
  9 O    -1.58340    0.00418    0.05818
 10 O     1.58328    0.00431    0.05824
 11 O     0.00014    0.01531   -0.61881
 12 O    -0.00051   -0.32481   -0.12511
 13 Pt   -0.00045    0.42710   -0.28705
 14 Pt    0.00073   -0.02175    0.01871
 15 O     0.00411    0.00103    0.01411
 16 O    -0.00250   -0.00041    0.01221
 17 O     0.02223    0.19485   -1.17725
 18 O     0.00071   -0.00893    0.02660
 19 Pt    0.00016    0.00486    0.06728
 20 Pt   -0.00853   -0.60025    0.14391
 21 O    -0.34345    0.55189    0.36551
 22 O     0.34565    0.55123    0.36437
 23 O    -0.00058    0.02581    0.01071
 24 O     0.00002   -0.00083    1.15494
 25 Pt   -0.00016    0.02746   -0.39189
 26 Pt    0.00001   -0.00106   -0.43460
 27 O    -1.69061    0.01328   -0.71724
 28 O     1.69065    0.01329   -0.71728
 29 O     0.00012    0.03535   -1.39966
 30 O    -0.00003   -0.00093    1.82944
 31 Pt   -0.00003    0.01123    0.54035
 32 Pt    0.00016   -0.11807    0.67694
 33 O    -1.60219   -0.02002    0.04585
 34 O     1.60204   -0.02015    0.04589
 35 O     0.00025   -0.01333   -0.69040
 36 O    -0.00074    0.26387    0.05553
 37 Pt    0.00007   -0.20736   -0.06650
 38 Pt    0.00002    0.01474    0.04530
 39 O     0.05191    0.00251   -0.00365
 40 O    -0.05074    0.00410   -0.00536
 41 O     0.00038   -0.19531   -0.46140
 42 O    -0.00159   -0.03726    0.04377
 43 Pt    0.00233   -0.12114   -0.23666
 44 Pt    0.00128    0.08055   -0.93229
 45 O    -0.08208   -0.15290    0.68046
 46 O     0.08320   -0.15541    0.67781
 47 O     0.00067    0.02085    0.10621
 48 O     0.00002    0.01916    1.17554
 49 Pt   -0.00009   -0.02530   -0.39138
 50 Pt    0.00001    0.02044   -0.44153
 51 O    -1.69087   -0.01370   -0.71812
 52 O     1.69092   -0.01371   -0.71812
 53 O     0.00014    0.00667   -1.41440
 54 O    -0.00005   -0.00199    1.78792
 55 Pt    0.00014   -0.02477    0.52807
 56 Pt    0.00005    0.06167    0.80730
 57 O    -1.61107    0.01360    0.07215
 58 O     1.61101    0.01357    0.07187
 59 O     0.00020   -0.01203   -0.59499
 60 O    -0.00023    0.01243   -0.32945
 61 Pt    0.00033   -0.11956   -0.24855
 62 Pt    0.00014   -0.00511    0.00635
 63 O     0.01900   -0.01002    0.01180
 64 O    -0.01897   -0.00993    0.01118
 65 O    -0.00026   -0.02307   -0.01498
 66 O    -0.00085   -0.00076    0.00721
 67 Pt   -0.00038    0.10931   -0.09641
 68 Pt    0.00102    0.00079   -0.10863
 69 O    -0.04988   -0.14469    0.62930
 70 O     0.04486   -0.14273    0.62905
 71 O     0.00050   -0.02587   -0.00440
 72 N    -0.03796    1.19264   -0.63297
 73 N     0.01773   -1.90106    1.05269
 74 O    -0.01579    0.66668   -0.29280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.333421    1.957912   25.601115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.303663    2.969258   25.064095    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277109    4.018421   24.501131    ( 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  14:03:23  -3.75   +inf  -418.595883    4      1      
iter:   2  14:07:54  -3.83  -3.04  -418.822629    3      1      
iter:   3  14:12:27  -4.06  -2.39  -418.581051    3      1      
iter:   4  14:16:58  -4.45  -3.09  -418.579832    3      1      
iter:   5  14:21:29  -4.80  -3.55  -418.574303    3      1      
iter:   6  14:25:59  -4.71  -3.63  -418.574123    3      1      
iter:   7  14:30:30  -5.20  -4.06  -418.574470    3      1      
iter:   8  14:35:02  -5.48  -3.92  -418.573968    3      1      
iter:   9  14:39:34  -5.17  -4.13  -418.574144    3      1      
iter:  10  14:44:08  -5.64  -4.18  -418.573770    3      1      
iter:  11  14:48:37  -6.09  -4.34  -418.573795    2      1      
iter:  12  14:53:06  -6.32  -4.21  -418.574058    2      1      
iter:  13  14:57:35  -6.62  -4.48  -418.573848    2      1      
iter:  14  15:02:04  -6.71  -4.68  -418.573884    2      1      
iter:  15  15:06:33  -6.78  -4.62  -418.573841    2      1      
iter:  16  15:11:02  -7.33  -4.98  -418.573887    2      1      
iter:  17  15:15:33  -7.71  -4.85  -418.573873    2      1      

Converged after 17 iterations.

Dipole moment: (-55.904288, -33.079318, 0.051845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.907723
Potential:     -141.203185
External:        +0.000000
XC:            -311.486743
Entropy (-ST):   -1.629687
Local:          +11.023176
--------------------------
Free energy:   -419.388716
Extrapolated:  -418.573873

Fermi level: -6.49380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55894    0.14607
  0   343     -6.55601    0.14460
  0   344     -6.54584    0.13939
  0   345     -6.54454    0.13871

  1   342     -6.46852    0.19428
  1   343     -6.46558    0.19108
  1   344     -6.41515    0.13907
  1   345     -6.37921    0.10722



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17984
  1 Pt   -0.00014   -0.00210   -0.39078
  2 Pt   -0.00003   -0.01905   -0.44186
  3 O    -1.68240    0.00037   -0.71804
  4 O     1.68242    0.00037   -0.71807
  5 O     0.00011   -0.04191   -1.39840
  6 O    -0.00004    0.00140    1.77773
  7 Pt   -0.00002    0.01680    0.47066
  8 Pt   -0.00008    0.05935    0.96012
  9 O    -1.58352    0.00419    0.05777
 10 O     1.58340    0.00432    0.05783
 11 O     0.00013    0.01536   -0.61868
 12 O    -0.00051   -0.32491   -0.12513
 13 Pt   -0.00044    0.42708   -0.28652
 14 Pt    0.00073   -0.02190    0.01886
 15 O     0.00371    0.00110    0.01435
 16 O    -0.00211   -0.00035    0.01245
 17 O     0.02227    0.19449   -1.17819
 18 O     0.00072   -0.00899    0.02722
 19 Pt    0.00019    0.00487    0.06686
 20 Pt   -0.00864   -0.59939    0.13785
 21 O    -0.34366    0.55206    0.36657
 22 O     0.34586    0.55141    0.36548
 23 O    -0.00055    0.02492    0.00981
 24 O     0.00002   -0.00083    1.15490
 25 Pt   -0.00016    0.02748   -0.39196
 26 Pt    0.00001   -0.00107   -0.43474
 27 O    -1.69068    0.01327   -0.71757
 28 O     1.69071    0.01328   -0.71762
 29 O     0.00012    0.03535   -1.40033
 30 O    -0.00003   -0.00090    1.82913
 31 Pt   -0.00003    0.01121    0.54032
 32 Pt    0.00016   -0.11804    0.67684
 33 O    -1.60235   -0.01999    0.04539
 34 O     1.60220   -0.02012    0.04543
 35 O     0.00025   -0.01333   -0.69040
 36 O    -0.00074    0.26411    0.05540
 37 Pt    0.00008   -0.20812   -0.06613
 38 Pt    0.00001    0.01458    0.04539
 39 O     0.05151    0.00241   -0.00335
 40 O    -0.05035    0.00400   -0.00505
 41 O     0.00040   -0.19510   -0.45827
 42 O    -0.00159   -0.03730    0.04473
 43 Pt    0.00242   -0.11962   -0.23683
 44 Pt    0.00118    0.08027   -0.93800
 45 O    -0.08222   -0.15305    0.67971
 46 O     0.08332   -0.15555    0.67716
 47 O     0.00080    0.02159    0.10277
 48 O     0.00002    0.01916    1.17548
 49 Pt   -0.00009   -0.02532   -0.39142
 50 Pt    0.00001    0.02043   -0.44172
 51 O    -1.69093   -0.01370   -0.71846
 52 O     1.69098   -0.01371   -0.71846
 53 O     0.00014    0.00665   -1.41512
 54 O    -0.00005   -0.00211    1.78766
 55 Pt    0.00014   -0.02479    0.52798
 56 Pt    0.00005    0.06149    0.80722
 57 O    -1.61124    0.01355    0.07168
 58 O     1.61118    0.01352    0.07140
 59 O     0.00020   -0.01209   -0.59487
 60 O    -0.00024    0.01220   -0.32959
 61 Pt    0.00033   -0.11871   -0.24797
 62 Pt    0.00013   -0.00479    0.00659
 63 O     0.01879   -0.00999    0.01207
 64 O    -0.01876   -0.00990    0.01145
 65 O    -0.00026   -0.02292   -0.01410
 66 O    -0.00086   -0.00059    0.00787
 67 Pt   -0.00035    0.10795   -0.09551
 68 Pt    0.00102   -0.00018   -0.10953
 69 O    -0.05007   -0.14444    0.62991
 70 O     0.04502   -0.14250    0.62974
 71 O     0.00051   -0.02567   -0.00495
 72 N    -0.02644    0.57322   -0.29388
 73 N    -0.01455   -0.91262    0.54327
 74 O    -0.00459    0.32942   -0.11938

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.333084    1.959200   25.601985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.303043    2.968408   25.065782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277128    4.016735   24.501893    ( 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  15:59:40  -4.43   +inf  -418.581635    3      1      
iter:   2  16:04:11  -4.59  -3.41  -418.607402    3      1      
iter:   3  16:08:42  -4.73  -2.82  -418.576208    3      1      
iter:   4  16:13:13  -5.19  -3.29  -418.575660    3      1      
iter:   5  16:17:44  -5.85  -4.17  -418.575216    3      1      
iter:   6  16:22:14  -5.70  -4.06  -418.575019    3      1      
iter:   7  16:26:45  -5.56  -4.29  -418.575158    3      1      
iter:   8  16:31:16  -5.97  -4.29  -418.575122    3      1      
iter:   9  16:35:49  -6.64  -4.54  -418.575180    2      1      
iter:  10  16:40:22  -7.23  -4.58  -418.575032    2      1      
iter:  11  16:44:55  -6.91  -4.73  -418.575178    3      1      
iter:  12  16:49:26  -7.32  -4.81  -418.575113    2      1      
iter:  13  16:53:58  -7.35  -4.51  -418.575103    3      1      
iter:  14  16:58:29  -7.37  -5.05  -418.575133    2      1      
iter:  15  17:03:03  -7.90  -5.13  -418.575118    2      1      

Converged after 15 iterations.

Dipole moment: (-55.904321, -33.079932, 0.052695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.295433
Potential:     -141.517239
External:        +0.000000
XC:            -311.565776
Entropy (-ST):   -1.629701
Local:          +11.027314
--------------------------
Free energy:   -419.389969
Extrapolated:  -418.575118

Fermi level: -6.49295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55810    0.14608
  0   343     -6.55516    0.14460
  0   344     -6.54494    0.13936
  0   345     -6.54367    0.13870

  1   342     -6.46768    0.19429
  1   343     -6.46475    0.19110
  1   344     -6.41428    0.13906
  1   345     -6.37836    0.10722



Forces in eV/Ang:
  0 O    -0.00001   -0.01810    1.18030
  1 Pt   -0.00014   -0.00211   -0.39063
  2 Pt   -0.00003   -0.01908   -0.44127
  3 O    -1.68256    0.00036   -0.71803
  4 O     1.68258    0.00035   -0.71806
  5 O     0.00011   -0.04195   -1.39844
  6 O    -0.00004    0.00133    1.77748
  7 Pt   -0.00002    0.01677    0.47029
  8 Pt   -0.00008    0.05929    0.96019
  9 O    -1.58334    0.00420    0.05778
 10 O     1.58322    0.00433    0.05784
 11 O     0.00013    0.01532   -0.61904
 12 O    -0.00051   -0.32500   -0.12505
 13 Pt   -0.00045    0.42706   -0.28646
 14 Pt    0.00073   -0.02173    0.01873
 15 O     0.00405    0.00101    0.01433
 16 O    -0.00245   -0.00043    0.01243
 17 O     0.02226    0.19480   -1.17919
 18 O     0.00072   -0.00877    0.02780
 19 Pt    0.00021    0.00462    0.06447
 20 Pt   -0.00864   -0.60004    0.13135
 21 O    -0.34365    0.55202    0.36569
 22 O     0.34584    0.55138    0.36462
 23 O    -0.00053    0.02452    0.00692
 24 O     0.00002   -0.00082    1.15534
 25 Pt   -0.00016    0.02748   -0.39187
 26 Pt    0.00001   -0.00105   -0.43421
 27 O    -1.69083    0.01327   -0.71759
 28 O     1.69086    0.01328   -0.71763
 29 O     0.00012    0.03534   -1.40046
 30 O    -0.00003   -0.00095    1.82892
 31 Pt   -0.00003    0.01123    0.54008
 32 Pt    0.00016   -0.11809    0.67711
 33 O    -1.60216   -0.02002    0.04546
 34 O     1.60201   -0.02015    0.04550
 35 O     0.00025   -0.01333   -0.69061
 36 O    -0.00074    0.26415    0.05560
 37 Pt    0.00008   -0.20819   -0.06631
 38 Pt    0.00001    0.01469    0.04521
 39 O     0.05189    0.00255   -0.00342
 40 O    -0.05072    0.00414   -0.00513
 41 O     0.00041   -0.19540   -0.46115
 42 O    -0.00159   -0.03742    0.04504
 43 Pt    0.00242   -0.11948   -0.24038
 44 Pt    0.00113    0.08119   -0.94534
 45 O    -0.08248   -0.15317    0.67874
 46 O     0.08357   -0.15568    0.67622
 47 O     0.00081    0.02206    0.10005
 48 O     0.00002    0.01914    1.17594
 49 Pt   -0.00009   -0.02531   -0.39136
 50 Pt    0.00001    0.02044   -0.44116
 51 O    -1.69110   -0.01369   -0.71847
 52 O     1.69114   -0.01370   -0.71848
 53 O     0.00014    0.00670   -1.41522
 54 O    -0.00005   -0.00200    1.78735
 55 Pt    0.00014   -0.02478    0.52781
 56 Pt    0.00005    0.06159    0.80734
 57 O    -1.61101    0.01358    0.07176
 58 O     1.61095    0.01355    0.07148
 59 O     0.00020   -0.01206   -0.59518
 60 O    -0.00024    0.01228   -0.32959
 61 Pt    0.00033   -0.11862   -0.24817
 62 Pt    0.00013   -0.00506    0.00645
 63 O     0.01893   -0.01005    0.01205
 64 O    -0.01891   -0.00995    0.01143
 65 O    -0.00026   -0.02299   -0.01504
 66 O    -0.00086   -0.00070    0.00853
 67 Pt   -0.00034    0.10807   -0.09771
 68 Pt    0.00101   -0.00020   -0.11323
 69 O    -0.04996   -0.14430    0.62921
 70 O     0.04491   -0.14235    0.62903
 71 O     0.00051   -0.02571   -0.00721
 72 N    -0.02682    0.37277   -0.18147
 73 N    -0.00758   -0.71781    0.42054
 74 O    -0.00457    0.36463   -0.13805

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.332666    1.963328   25.601608    ( 0.0000,  0.0000,  0.0000)
  73 N      3.302321    2.960214   25.071539    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277231    4.019725   24.499818    ( 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  17:41:56  -3.14   +inf  -418.618562    4      1      
iter:   2  17:46:27  -3.54  -2.95  -418.827630    3      1      
iter:   3  17:50:58  -3.80  -2.38  -418.611494    3      1      
iter:   4  17:55:29  -3.94  -2.79  -418.597526    3      1      
iter:   5  18:00:00  -3.97  -3.07  -418.572958    3      1      
iter:   6  18:04:32  -4.40  -3.39  -418.571521    3      1      
iter:   7  18:09:04  -4.70  -3.78  -418.571760    3      1      
iter:   8  18:13:36  -4.65  -3.70  -418.570398    3      1      
iter:   9  18:18:07  -4.63  -4.01  -418.570184    3      1      
iter:  10  18:22:38  -4.96  -4.13  -418.570025    3      1      
iter:  11  18:27:09  -5.55  -4.22  -418.569892    2      1      
iter:  12  18:31:41  -5.95  -4.43  -418.570036    2      1      
iter:  13  18:36:14  -6.23  -4.43  -418.569808    2      1      
iter:  14  18:40:46  -6.62  -4.38  -418.569717    2      1      
iter:  15  18:45:18  -6.95  -4.33  -418.569965    2      1      
iter:  16  18:49:50  -7.09  -4.73  -418.569862    2      1      
iter:  17  18:54:19  -7.09  -4.76  -418.569841    2      1      
iter:  18  18:58:43  -7.37  -4.82  -418.569812    2      1      
iter:  19  19:03:05  -8.32  -5.20  -418.569836    1      1      

Converged after 19 iterations.

Dipole moment: (-55.903836, -33.102416, 0.073117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.830169
Potential:     -141.948728
External:        +0.000000
XC:            -311.661731
Entropy (-ST):   -1.629824
Local:          +11.025367
--------------------------
Free energy:   -419.384748
Extrapolated:  -418.569836

Fermi level: -6.47598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54120    0.14611
  0   343     -6.53827    0.14464
  0   344     -6.52803    0.13939
  0   345     -6.52676    0.13873

  1   342     -6.45080    0.19439
  1   343     -6.44762    0.19093
  1   344     -6.39735    0.13909
  1   345     -6.36151    0.10731



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17928
  1 Pt   -0.00014   -0.00212   -0.39028
  2 Pt   -0.00003   -0.01908   -0.44168
  3 O    -1.68243    0.00036   -0.71794
  4 O     1.68246    0.00036   -0.71797
  5 O     0.00011   -0.04201   -1.39840
  6 O    -0.00004    0.00133    1.77792
  7 Pt   -0.00002    0.01678    0.47023
  8 Pt   -0.00008    0.05941    0.95989
  9 O    -1.58334    0.00419    0.05751
 10 O     1.58322    0.00432    0.05758
 11 O     0.00013    0.01534   -0.61901
 12 O    -0.00051   -0.32467   -0.12516
 13 Pt   -0.00044    0.42735   -0.28618
 14 Pt    0.00073   -0.02177    0.01880
 15 O     0.00390    0.00100    0.01435
 16 O    -0.00229   -0.00044    0.01245
 17 O     0.02225    0.19401   -1.17878
 18 O     0.00072   -0.00888    0.02692
 19 Pt    0.00021    0.00408    0.06539
 20 Pt   -0.00863   -0.59475    0.13984
 21 O    -0.34352    0.55215    0.36675
 22 O     0.34574    0.55148    0.36562
 23 O    -0.00063    0.02392    0.01430
 24 O     0.00002   -0.00082    1.15433
 25 Pt   -0.00016    0.02749   -0.39154
 26 Pt    0.00001   -0.00106   -0.43460
 27 O    -1.69071    0.01326   -0.71750
 28 O     1.69074    0.01327   -0.71755
 29 O     0.00012    0.03535   -1.40041
 30 O    -0.00003   -0.00093    1.82942
 31 Pt   -0.00003    0.01124    0.53999
 32 Pt    0.00016   -0.11806    0.67684
 33 O    -1.60219   -0.02001    0.04515
 34 O     1.60204   -0.02014    0.04519
 35 O     0.00025   -0.01331   -0.69068
 36 O    -0.00074    0.26427    0.05534
 37 Pt    0.00008   -0.20952   -0.06594
 38 Pt    0.00001    0.01449    0.04513
 39 O     0.05161    0.00251   -0.00334
 40 O    -0.05044    0.00411   -0.00505
 41 O     0.00039   -0.19468   -0.45425
 42 O    -0.00159   -0.03745    0.04461
 43 Pt    0.00233   -0.11619   -0.23478
 44 Pt    0.00123    0.07638   -0.93569
 45 O    -0.08230   -0.15373    0.67921
 46 O     0.08342   -0.15623    0.67671
 47 O     0.00083    0.02185    0.10148
 48 O     0.00002    0.01917    1.17492
 49 Pt   -0.00009   -0.02531   -0.39100
 50 Pt    0.00001    0.02044   -0.44155
 51 O    -1.69097   -0.01369   -0.71839
 52 O     1.69101   -0.01369   -0.71839
 53 O     0.00014    0.00675   -1.41513
 54 O    -0.00005   -0.00202    1.78781
 55 Pt    0.00014   -0.02478    0.52771
 56 Pt    0.00005    0.06143    0.80697
 57 O    -1.61105    0.01358    0.07144
 58 O     1.61099    0.01355    0.07116
 59 O     0.00020   -0.01210   -0.59521
 60 O    -0.00024    0.01171   -0.32973
 61 Pt    0.00032   -0.11738   -0.24796
 62 Pt    0.00013   -0.00482    0.00649
 63 O     0.01887   -0.00999    0.01207
 64 O    -0.01885   -0.00990    0.01145
 65 O    -0.00026   -0.02277   -0.01494
 66 O    -0.00086   -0.00045    0.00758
 67 Pt   -0.00036    0.10563   -0.09463
 68 Pt    0.00100   -0.00210   -0.10899
 69 O    -0.04992   -0.14366    0.62932
 70 O     0.04487   -0.14169    0.62912
 71 O     0.00050   -0.02497   -0.00258
 72 N     0.00293   -0.90242    0.53320
 73 N    -0.01951    1.44112   -0.70456
 74 O     0.00450   -0.42564    0.29001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.332224    1.962933   25.604456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301878    2.959767   25.073307    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277302    4.020482   24.498914    ( 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  19:13:10  -4.32   +inf  -418.586725    3      1      
iter:   2  19:17:42  -3.62  -2.95  -419.195385    3      1      
iter:   3  19:22:13  -3.94  -2.20  -418.573688    3      1      
iter:   4  19:26:44  -4.78  -3.61  -418.569531    3      1      
iter:   5  19:31:16  -5.29  -3.97  -418.569685    3      1      
iter:   6  19:35:47  -5.57  -4.24  -418.569384    3      1      
iter:   7  19:40:18  -5.59  -4.13  -418.569153    3      1      
iter:   8  19:44:49  -5.89  -4.39  -418.569091    3      1      
iter:   9  19:49:20  -6.19  -4.37  -418.568907    3      1      
iter:  10  19:53:52  -6.68  -4.65  -418.569237    3      1      
iter:  11  19:58:22  -7.02  -4.56  -418.568948    2      1      
iter:  12  20:02:54  -7.24  -4.62  -418.569001    2      1      
iter:  13  20:07:25  -7.40  -4.86  -418.569018    2      1      

Converged after 13 iterations.

Dipole moment: (-55.903766, -33.106545, 0.079529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.500923
Potential:     -141.691423
External:        +0.000000
XC:            -311.586045
Entropy (-ST):   -1.629774
Local:          +11.022414
--------------------------
Free energy:   -419.383905
Extrapolated:  -418.569018

Fermi level: -6.47081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.53599    0.14609
  0   343     -6.53306    0.14462
  0   344     -6.52292    0.13942
  0   345     -6.52161    0.13874

  1   342     -6.44561    0.19437
  1   343     -6.44240    0.19086
  1   344     -6.39223    0.13914
  1   345     -6.35633    0.10730



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17906
  1 Pt   -0.00014   -0.00211   -0.39066
  2 Pt   -0.00003   -0.01907   -0.44163
  3 O    -1.68223    0.00035   -0.71806
  4 O     1.68226    0.00035   -0.71809
  5 O     0.00010   -0.04199   -1.39848
  6 O    -0.00004    0.00134    1.77887
  7 Pt   -0.00002    0.01680    0.47032
  8 Pt   -0.00008    0.05949    0.96010
  9 O    -1.58313    0.00422    0.05754
 10 O     1.58301    0.00436    0.05760
 11 O     0.00013    0.01538   -0.61943
 12 O    -0.00051   -0.32410   -0.12575
 13 Pt   -0.00044    0.42724   -0.28612
 14 Pt    0.00073   -0.02181    0.01861
 15 O     0.00403    0.00101    0.01406
 16 O    -0.00243   -0.00044    0.01216
 17 O     0.02222    0.19392   -1.17641
 18 O     0.00072   -0.00894    0.02642
 19 Pt    0.00022    0.00391    0.06514
 20 Pt   -0.00857   -0.59308    0.14454
 21 O    -0.34369    0.55210    0.36629
 22 O     0.34590    0.55144    0.36514
 23 O    -0.00064    0.02419    0.01533
 24 O     0.00002   -0.00081    1.15411
 25 Pt   -0.00016    0.02748   -0.39189
 26 Pt    0.00001   -0.00103   -0.43458
 27 O    -1.69050    0.01327   -0.71761
 28 O     1.69053    0.01328   -0.71766
 29 O     0.00012    0.03533   -1.40060
 30 O    -0.00003   -0.00095    1.83025
 31 Pt   -0.00003    0.01123    0.54008
 32 Pt    0.00016   -0.11815    0.67719
 33 O    -1.60200   -0.02005    0.04518
 34 O     1.60185   -0.02018    0.04522
 35 O     0.00025   -0.01333   -0.69103
 36 O    -0.00073    0.26402    0.05455
 37 Pt    0.00008   -0.20955   -0.06549
 38 Pt    0.00001    0.01458    0.04491
 39 O     0.05182    0.00250   -0.00359
 40 O    -0.05065    0.00409   -0.00530
 41 O     0.00039   -0.19463   -0.45018
 42 O    -0.00159   -0.03738    0.04407
 43 Pt    0.00228   -0.11598   -0.23391
 44 Pt    0.00125    0.07482   -0.93162
 45 O    -0.08267   -0.15348    0.67751
 46 O     0.08378   -0.15599    0.67500
 47 O     0.00084    0.02148    0.10311
 48 O     0.00002    0.01914    1.17469
 49 Pt   -0.00009   -0.02531   -0.39140
 50 Pt    0.00001    0.02041   -0.44153
 51 O    -1.69078   -0.01369   -0.71850
 52 O     1.69083   -0.01370   -0.71851
 53 O     0.00014    0.00675   -1.41531
 54 O    -0.00005   -0.00201    1.78867
 55 Pt    0.00014   -0.02480    0.52781
 56 Pt    0.00005    0.06144    0.80733
 57 O    -1.61079    0.01358    0.07147
 58 O     1.61074    0.01355    0.07119
 59 O     0.00020   -0.01211   -0.59556
 60 O    -0.00023    0.01136   -0.33004
 61 Pt    0.00032   -0.11720   -0.24780
 62 Pt    0.00014   -0.00487    0.00618
 63 O     0.01893   -0.00999    0.01178
 64 O    -0.01891   -0.00990    0.01116
 65 O    -0.00026   -0.02268   -0.01335
 66 O    -0.00086   -0.00044    0.00693
 67 Pt   -0.00036    0.10560   -0.09468
 68 Pt    0.00100   -0.00221   -0.10844
 69 O    -0.05017   -0.14372    0.62864
 70 O     0.04512   -0.14176    0.62844
 71 O     0.00050   -0.02492   -0.00201
 72 N    -0.00096   -0.83049    0.49661
 73 N    -0.01535    1.51391   -0.74761
 74 O     0.00552   -0.55794    0.36383

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.331182    1.959776   25.612326    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301010    2.966801   25.073012    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277473    4.017205   24.499756    ( 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  21:00:02  -3.16   +inf  -418.709860    4      1      
iter:   2  21:04:33  -2.85  -2.54  -421.753977    3      1      
iter:   3  21:09:05  -3.17  -1.87  -418.606435    3      1      
iter:   4  21:13:38  -3.69  -3.11  -418.586669    3      1      
iter:   5  21:18:09  -3.91  -3.11  -418.593189    3      1      
iter:   6  21:22:40  -4.17  -3.06  -418.579852    3      1      
iter:   7  21:27:11  -4.77  -3.60  -418.579005    3      1      
iter:   8  21:31:43  -5.01  -3.67  -418.578071    3      1      
iter:   9  21:36:15  -4.79  -3.94  -418.577775    3      1      
iter:  10  21:40:47  -4.79  -3.63  -418.576454    3      1      
iter:  11  21:45:19  -5.29  -3.86  -418.577588    3      1      
iter:  12  21:49:49  -5.63  -3.90  -418.576297    2      1      
iter:  13  21:54:21  -5.93  -4.21  -418.576594    3      1      
iter:  14  21:58:51  -5.94  -4.33  -418.576609    2      1      
iter:  15  22:03:20  -6.41  -4.45  -418.576614    2      1      
iter:  16  22:07:49  -6.70  -4.37  -418.576637    2      1      
iter:  17  22:12:19  -7.04  -4.72  -418.576529    2      1      
iter:  18  22:16:49  -7.24  -4.74  -418.576816    2      1      
iter:  19  22:21:18  -7.11  -4.53  -418.576540    2      1      
iter:  20  22:25:49  -7.25  -4.88  -418.576569    2      1      
iter:  21  22:30:19  -7.40  -4.96  -418.576578    2      1      

Converged after 21 iterations.

Dipole moment: (-55.904250, -33.088993, 0.061208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +23.714056
Potential:     -141.078523
External:        +0.000000
XC:            -311.424756
Entropy (-ST):   -1.629724
Local:          +11.027507
--------------------------
Free energy:   -419.391441
Extrapolated:  -418.576578

Fermi level: -6.48609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55120    0.14606
  0   343     -6.54829    0.14460
  0   344     -6.53818    0.13941
  0   345     -6.53685    0.13872

  1   342     -6.46087    0.19435
  1   343     -6.45780    0.19100
  1   344     -6.40749    0.13913
  1   345     -6.37151    0.10723



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.18000
  1 Pt   -0.00014   -0.00209   -0.39037
  2 Pt   -0.00003   -0.01908   -0.44184
  3 O    -1.68207    0.00037   -0.71781
  4 O     1.68210    0.00037   -0.71784
  5 O     0.00011   -0.04195   -1.39840
  6 O    -0.00004    0.00135    1.77865
  7 Pt   -0.00002    0.01678    0.47107
  8 Pt   -0.00008    0.05937    0.96058
  9 O    -1.58317    0.00417    0.05787
 10 O     1.58305    0.00431    0.05794
 11 O     0.00013    0.01534   -0.61878
 12 O    -0.00051   -0.32458   -0.12491
 13 Pt   -0.00045    0.42700   -0.28609
 14 Pt    0.00073   -0.02171    0.01859
 15 O     0.00388    0.00106    0.01423
 16 O    -0.00228   -0.00039    0.01233
 17 O     0.02224    0.19441   -1.17554
 18 O     0.00072   -0.00881    0.02727
 19 Pt    0.00023    0.00442    0.06468
 20 Pt   -0.00857   -0.59676    0.13902
 21 O    -0.34384    0.55177    0.36479
 22 O     0.34603    0.55113    0.36370
 23 O    -0.00051    0.02449    0.00904
 24 O     0.00002   -0.00083    1.15506
 25 Pt   -0.00016    0.02745   -0.39160
 26 Pt    0.00001   -0.00106   -0.43473
 27 O    -1.69035    0.01326   -0.71736
 28 O     1.69038    0.01327   -0.71741
 29 O     0.00012    0.03537   -1.40036
 30 O    -0.00003   -0.00089    1.83016
 31 Pt   -0.00003    0.01123    0.54084
 32 Pt    0.00016   -0.11808    0.67746
 33 O    -1.60200   -0.02001    0.04554
 34 O     1.60185   -0.02014    0.04558
 35 O     0.00025   -0.01330   -0.69046
 36 O    -0.00074    0.26402    0.05560
 37 Pt    0.00008   -0.20826   -0.06553
 38 Pt    0.00001    0.01455    0.04514
 39 O     0.05160    0.00247   -0.00331
 40 O    -0.05043    0.00407   -0.00502
 41 O     0.00040   -0.19508   -0.45510
 42 O    -0.00159   -0.03736    0.04465
 43 Pt    0.00230   -0.11842   -0.23747
 44 Pt    0.00120    0.07851   -0.93561
 45 O    -0.08285   -0.15308    0.67827
 46 O     0.08395   -0.15560    0.67580
 47 O     0.00080    0.02191    0.10151
 48 O     0.00002    0.01916    1.17564
 49 Pt   -0.00009   -0.02530   -0.39105
 50 Pt    0.00001    0.02045   -0.44170
 51 O    -1.69060   -0.01370   -0.71824
 52 O     1.69065   -0.01370   -0.71824
 53 O     0.00014    0.00667   -1.41513
 54 O    -0.00005   -0.00208    1.78856
 55 Pt    0.00014   -0.02479    0.52853
 56 Pt    0.00005    0.06150    0.80768
 57 O    -1.61086    0.01359    0.07185
 58 O     1.61080    0.01356    0.07157
 59 O     0.00020   -0.01210   -0.59500
 60 O    -0.00023    0.01200   -0.32933
 61 Pt    0.00033   -0.11841   -0.24756
 62 Pt    0.00013   -0.00494    0.00630
 63 O     0.01884   -0.01002    0.01200
 64 O    -0.01882   -0.00993    0.01138
 65 O    -0.00026   -0.02296   -0.01267
 66 O    -0.00086   -0.00068    0.00778
 67 Pt   -0.00034    0.10723   -0.09651
 68 Pt    0.00100   -0.00090   -0.11070
 69 O    -0.05030   -0.14417    0.62844
 70 O     0.04526   -0.14221    0.62822
 71 O     0.00051   -0.02566   -0.00567
 72 N    -0.06000    0.38357   -0.18141
 73 N     0.01428   -0.28431    0.15317
 74 O    -0.00228   -0.04035    0.08825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.330714    1.960966   25.611730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301483    2.968438   25.071457    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277277    4.014643   24.501778    ( 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  22:56:26  -4.03   +inf  -418.586638    3      1      
iter:   2  23:00:57  -4.47  -3.28  -418.586739    3      1      
iter:   3  23:05:29  -4.56  -2.98  -418.588455    3      1      
iter:   4  23:10:02  -4.93  -3.01  -418.578022    3      1      
iter:   5  23:14:34  -5.20  -3.78  -418.575806    3      1      
iter:   6  23:19:04  -5.22  -3.78  -418.575780    3      1      
iter:   7  23:23:35  -5.42  -4.09  -418.575803    3      1      
iter:   8  23:28:08  -5.35  -4.43  -418.575769    3      1      
iter:   9  23:32:40  -5.79  -4.48  -418.575508    3      1      
iter:  10  23:37:11  -6.42  -4.26  -418.575858    2      1      
iter:  11  23:41:42  -6.92  -4.42  -418.575687    2      1      
iter:  12  23:46:13  -6.96  -4.65  -418.575799    2      1      
iter:  13  23:50:45  -7.09  -4.57  -418.575601    2      1      
iter:  14  23:55:16  -7.20  -4.78  -418.575648    2      1      
iter:  15  23:59:47  -7.47  -5.08  -418.575655    2      1      

Converged after 15 iterations.

Dipole moment: (-55.904364, -33.081090, 0.052945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.087286
Potential:     -141.349281
External:        +0.000000
XC:            -311.528899
Entropy (-ST):   -1.629704
Local:          +11.030091
--------------------------
Free energy:   -419.390507
Extrapolated:  -418.575655

Fermi level: -6.49308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55828    0.14610
  0   343     -6.55531    0.14461
  0   344     -6.54502    0.13933
  0   345     -6.54378    0.13869

  1   342     -6.46777    0.19425
  1   343     -6.46490    0.19111
  1   344     -6.41439    0.13903
  1   345     -6.37848    0.10721



Forces in eV/Ang:
  0 O    -0.00001   -0.01810    1.17987
  1 Pt   -0.00014   -0.00207   -0.39115
  2 Pt   -0.00003   -0.01906   -0.44242
  3 O    -1.68270    0.00036   -0.71826
  4 O     1.68273    0.00036   -0.71830
  5 O     0.00011   -0.04197   -1.39821
  6 O    -0.00004    0.00130    1.77629
  7 Pt   -0.00002    0.01680    0.47000
  8 Pt   -0.00008    0.05928    0.95985
  9 O    -1.58343    0.00420    0.05759
 10 O     1.58332    0.00434    0.05765
 11 O     0.00013    0.01535   -0.61896
 12 O    -0.00051   -0.32485   -0.12513
 13 Pt   -0.00045    0.42710   -0.28719
 14 Pt    0.00073   -0.02163    0.01807
 15 O     0.00390    0.00106    0.01408
 16 O    -0.00230   -0.00038    0.01219
 17 O     0.02226    0.19465   -1.17914
 18 O     0.00071   -0.00888    0.02745
 19 Pt    0.00022    0.00479    0.06701
 20 Pt   -0.00858   -0.59846    0.13864
 21 O    -0.34336    0.55189    0.36683
 22 O     0.34556    0.55123    0.36573
 23 O    -0.00054    0.02483    0.00976
 24 O     0.00002   -0.00083    1.15491
 25 Pt   -0.00016    0.02747   -0.39241
 26 Pt    0.00001   -0.00107   -0.43535
 27 O    -1.69099    0.01327   -0.71782
 28 O     1.69102    0.01328   -0.71786
 29 O     0.00012    0.03537   -1.40022
 30 O    -0.00003   -0.00094    1.82774
 31 Pt   -0.00003    0.01124    0.53984
 32 Pt    0.00016   -0.11811    0.67674
 33 O    -1.60226   -0.02001    0.04527
 34 O     1.60211   -0.02014    0.04531
 35 O     0.00025   -0.01335   -0.69050
 36 O    -0.00074    0.26395    0.05549
 37 Pt    0.00008   -0.20806   -0.06712
 38 Pt    0.00001    0.01457    0.04452
 39 O     0.05168    0.00253   -0.00372
 40 O    -0.05052    0.00413   -0.00543
 41 O     0.00040   -0.19541   -0.46136
 42 O    -0.00159   -0.03737    0.04468
 43 Pt    0.00233   -0.11937   -0.23621
 44 Pt    0.00120    0.08026   -0.93875
 45 O    -0.08235   -0.15309    0.68129
 46 O     0.08346   -0.15560    0.67877
 47 O     0.00079    0.02158    0.10244
 48 O     0.00002    0.01916    1.17551
 49 Pt   -0.00009   -0.02533   -0.39188
 50 Pt    0.00001    0.02044   -0.44229
 51 O    -1.69124   -0.01371   -0.71871
 52 O     1.69129   -0.01371   -0.71871
 53 O     0.00014    0.00669   -1.41491
 54 O    -0.00005   -0.00198    1.78623
 55 Pt    0.00014   -0.02482    0.52752
 56 Pt    0.00005    0.06162    0.80692
 57 O    -1.61110    0.01356    0.07155
 58 O     1.61104    0.01353    0.07127
 59 O     0.00020   -0.01205   -0.59516
 60 O    -0.00024    0.01233   -0.32967
 61 Pt    0.00033   -0.11876   -0.24889
 62 Pt    0.00014   -0.00505    0.00590
 63 O     0.01877   -0.01009    0.01182
 64 O    -0.01874   -0.00999    0.01120
 65 O    -0.00026   -0.02296   -0.01554
 66 O    -0.00086   -0.00065    0.00809
 67 Pt   -0.00034    0.10773   -0.09519
 68 Pt    0.00100   -0.00034   -0.10877
 69 O    -0.04984   -0.14435    0.63032
 70 O     0.04479   -0.14239    0.63013
 71 O     0.00051   -0.02557   -0.00487
 72 N    -0.05552    0.43124   -0.21316
 73 N     0.00990   -0.68687    0.38067
 74 O    -0.00054    0.29888   -0.09855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.329877    1.961167   25.612543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301869    2.968067   25.071147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277027    4.014191   24.502547    ( 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  00:43:26  -5.00   +inf  -418.576985    3      1      
iter:   2  00:47:58  -4.67  -3.49  -418.630130    2      1      
iter:   3  00:52:30  -4.79  -2.73  -418.575332    2      1      
iter:   4  00:57:02  -5.59  -4.43  -418.575858    2      1      
iter:   5  01:01:33  -6.05  -4.51  -418.575303    2      1      
iter:   6  01:06:04  -6.35  -4.57  -418.575510    2      1      
iter:   7  01:10:35  -6.86  -4.83  -418.575502    2      1      
iter:   8  01:15:06  -7.15  -5.10  -418.575495    2      1      
iter:   9  01:19:37  -7.15  -5.15  -418.575545    2      1      
iter:  10  01:24:10  -7.58  -5.06  -418.575524    2      1      

Converged after 10 iterations.

Dipole moment: (-55.904189, -33.080944, 0.053455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.206804
Potential:     -141.448415
External:        +0.000000
XC:            -311.545961
Entropy (-ST):   -1.629708
Local:          +11.026902
--------------------------
Free energy:   -419.390378
Extrapolated:  -418.575524

Fermi level: -6.49237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55751    0.14607
  0   343     -6.55459    0.14460
  0   344     -6.54439    0.13938
  0   345     -6.54310    0.13870

  1   342     -6.46712    0.19432
  1   343     -6.46417    0.19110
  1   344     -6.41372    0.13907
  1   345     -6.37779    0.10722



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.18024
  1 Pt   -0.00014   -0.00212   -0.39023
  2 Pt   -0.00003   -0.01907   -0.44088
  3 O    -1.68248    0.00036   -0.71779
  4 O     1.68251    0.00036   -0.71783
  5 O     0.00011   -0.04193   -1.39817
  6 O    -0.00004    0.00134    1.77811
  7 Pt   -0.00002    0.01679    0.47070
  8 Pt   -0.00008    0.05930    0.96053
  9 O    -1.58338    0.00419    0.05813
 10 O     1.58327    0.00433    0.05819
 11 O     0.00013    0.01533   -0.61828
 12 O    -0.00051   -0.32484   -0.12451
 13 Pt   -0.00045    0.42699   -0.28619
 14 Pt    0.00073   -0.02171    0.01884
 15 O     0.00393    0.00102    0.01458
 16 O    -0.00233   -0.00042    0.01268
 17 O     0.02226    0.19466   -1.17759
 18 O     0.00071   -0.00885    0.02787
 19 Pt    0.00019    0.00455    0.06434
 20 Pt   -0.00852   -0.59906    0.13419
 21 O    -0.34379    0.55201    0.36507
 22 O     0.34600    0.55134    0.36389
 23 O    -0.00062    0.02449    0.00805
 24 O     0.00002   -0.00082    1.15528
 25 Pt   -0.00016    0.02746   -0.39145
 26 Pt    0.00001   -0.00106   -0.43381
 27 O    -1.69076    0.01327   -0.71735
 28 O     1.69079    0.01328   -0.71739
 29 O     0.00012    0.03534   -1.40018
 30 O    -0.00003   -0.00095    1.82959
 31 Pt   -0.00003    0.01124    0.54053
 32 Pt    0.00016   -0.11810    0.67741
 33 O    -1.60220   -0.02000    0.04577
 34 O     1.60205   -0.02013    0.04581
 35 O     0.00025   -0.01333   -0.68985
 36 O    -0.00074    0.26408    0.05603
 37 Pt    0.00007   -0.20806   -0.06597
 38 Pt    0.00002    0.01465    0.04531
 39 O     0.05173    0.00252   -0.00305
 40 O    -0.05056    0.00412   -0.00477
 41 O     0.00038   -0.19539   -0.45963
 42 O    -0.00159   -0.03737    0.04518
 43 Pt    0.00226   -0.11932   -0.23955
 44 Pt    0.00135    0.08054   -0.94089
 45 O    -0.08264   -0.15300    0.67824
 46 O     0.08377   -0.15552    0.67561
 47 O     0.00070    0.02203    0.10100
 48 O     0.00002    0.01915    1.17589
 49 Pt   -0.00009   -0.02528   -0.39094
 50 Pt    0.00001    0.02044   -0.44078
 51 O    -1.69102   -0.01370   -0.71823
 52 O     1.69107   -0.01370   -0.71824
 53 O     0.00014    0.00668   -1.41494
 54 O    -0.00005   -0.00201    1.78798
 55 Pt    0.00014   -0.02481    0.52823
 56 Pt    0.00005    0.06158    0.80766
 57 O    -1.61107    0.01357    0.07209
 58 O     1.61102    0.01354    0.07181
 59 O     0.00020   -0.01206   -0.59448
 60 O    -0.00023    0.01221   -0.32892
 61 Pt    0.00032   -0.11865   -0.24794
 62 Pt    0.00014   -0.00504    0.00661
 63 O     0.01881   -0.01003    0.01233
 64 O    -0.01879   -0.00994    0.01171
 65 O    -0.00026   -0.02296   -0.01441
 66 O    -0.00086   -0.00066    0.00852
 67 Pt   -0.00039    0.10794   -0.09765
 68 Pt    0.00101   -0.00024   -0.11286
 69 O    -0.05014   -0.14449    0.62870
 70 O     0.04511   -0.14251    0.62842
 71 O     0.00049   -0.02572   -0.00666
 72 N    -0.05336    0.41284   -0.21714
 73 N    -0.00067   -0.71645    0.41435
 74 O     0.00530    0.33764   -0.12503

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        OPt          O             
           O PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.328626    1.965119   25.614018    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301334    2.962706   25.075863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277133    4.015099   24.501649    ( 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  02:39:26  -3.46   +inf  -418.604900    4      1      
iter:   2  02:43:56  -3.80  -3.04  -418.734304    3      1      
iter:   3  02:48:27  -4.00  -2.48  -418.599777    3      1      
iter:   4  02:52:58  -4.25  -2.88  -418.587621    3      1      
iter:   5  02:57:30  -4.41  -3.33  -418.577337    3      1      
iter:   6  03:02:00  -4.55  -3.48  -418.576487    3      1      
iter:   7  03:06:34  -4.95  -3.95  -418.576735    3      1      
iter:   8  03:11:08  -5.02  -3.83  -418.576046    3      1      
iter:   9  03:15:40  -4.92  -4.09  -418.576035    3      1      
iter:  10  03:20:12  -5.39  -4.24  -418.575448    3      1      
iter:  11  03:24:44  -5.84  -4.18  -418.576120    2      1      
iter:  12  03:29:16  -6.23  -4.27  -418.575890    2      1      
iter:  13  03:33:48  -6.43  -4.25  -418.575689    2      1      
iter:  14  03:38:19  -6.64  -4.41  -418.575756    2      1      
iter:  15  03:42:49  -6.85  -4.59  -418.575733    2      1      
iter:  16  03:47:13  -7.16  -4.86  -418.575775    2      1      
iter:  17  03:51:35  -7.43  -5.03  -418.575680    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903889, -33.094093, 0.064109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.685056
Potential:     -141.823771
External:        +0.000000
XC:            -311.645341
Entropy (-ST):   -1.629925
Local:          +11.023337
--------------------------
Free energy:   -419.390642
Extrapolated:  -418.575680

Fermi level: -6.48320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54831    0.14606
  0   343     -6.54546    0.14463
  0   344     -6.53536    0.13945
  0   345     -6.53401    0.13875

  1   342     -6.45813    0.19452
  1   343     -6.45487    0.19095
  1   344     -6.40461    0.13913
  1   345     -6.36871    0.10730



Forces in eV/Ang:
  0 O    -0.00001   -0.01812    1.17927
  1 Pt   -0.00014   -0.00211   -0.39026
  2 Pt   -0.00003   -0.01907   -0.44171
  3 O    -1.68163    0.00036   -0.71807
  4 O     1.68166    0.00036   -0.71811
  5 O     0.00011   -0.04196   -1.39839
  6 O    -0.00004    0.00138    1.78077
  7 Pt   -0.00002    0.01680    0.47176
  8 Pt   -0.00008    0.05940    0.96107
  9 O    -1.58354    0.00419    0.05794
 10 O     1.58342    0.00432    0.05800
 11 O     0.00013    0.01534   -0.61847
 12 O    -0.00051   -0.32481   -0.12516
 13 Pt   -0.00044    0.42718   -0.28627
 14 Pt    0.00073   -0.02183    0.01825
 15 O     0.00335    0.00109    0.01419
 16 O    -0.00175   -0.00036    0.01229
 17 O     0.02223    0.19409   -1.17673
 18 O     0.00072   -0.00896    0.02663
 19 Pt    0.00024    0.00448    0.06645
 20 Pt   -0.00861   -0.59532    0.13952
 21 O    -0.34392    0.55217    0.36706
 22 O     0.34614    0.55151    0.36594
 23 O    -0.00058    0.02416    0.01255
 24 O     0.00002   -0.00083    1.15434
 25 Pt   -0.00016    0.02748   -0.39148
 26 Pt    0.00001   -0.00106   -0.43458
 27 O    -1.68990    0.01326   -0.71763
 28 O     1.68994    0.01327   -0.71767
 29 O     0.00012    0.03537   -1.40032
 30 O    -0.00003   -0.00089    1.83219
 31 Pt   -0.00003    0.01118    0.54142
 32 Pt    0.00016   -0.11807    0.67788
 33 O    -1.60241   -0.02003    0.04559
 34 O     1.60226   -0.02016    0.04563
 35 O     0.00025   -0.01331   -0.69026
 36 O    -0.00073    0.26414    0.05558
 37 Pt    0.00008   -0.20881   -0.06576
 38 Pt    0.00001    0.01447    0.04486
 39 O     0.05112    0.00239   -0.00327
 40 O    -0.04995    0.00399   -0.00497
 41 O     0.00039   -0.19486   -0.45414
 42 O    -0.00159   -0.03734    0.04438
 43 Pt    0.00231   -0.11724   -0.23460
 44 Pt    0.00122    0.07757   -0.93639
 45 O    -0.08253   -0.15347    0.67952
 46 O     0.08364   -0.15597    0.67706
 47 O     0.00087    0.02186    0.10176
 48 O     0.00002    0.01917    1.17491
 49 Pt   -0.00009   -0.02531   -0.39092
 50 Pt    0.00001    0.02044   -0.44157
 51 O    -1.69016   -0.01369   -0.71851
 52 O     1.69020   -0.01370   -0.71851
 53 O     0.00014    0.00668   -1.41512
 54 O    -0.00005   -0.00210    1.79065
 55 Pt    0.00014   -0.02475    0.52910
 56 Pt    0.00005    0.06145    0.80816
 57 O    -1.61127    0.01360    0.07187
 58 O     1.61121    0.01357    0.07159
 59 O     0.00020   -0.01210   -0.59469
 60 O    -0.00023    0.01208   -0.32963
 61 Pt    0.00032   -0.11798   -0.24769
 62 Pt    0.00013   -0.00473    0.00603
 63 O     0.01849   -0.00998    0.01202
 64 O    -0.01846   -0.00989    0.01140
 65 O    -0.00026   -0.02283   -0.01344
 66 O    -0.00086   -0.00050    0.00724
 67 Pt   -0.00035    0.10613   -0.09430
 68 Pt    0.00099   -0.00164   -0.10858
 69 O    -0.05021   -0.14400    0.62979
 70 O     0.04515   -0.14204    0.62959
 71 O     0.00050   -0.02525   -0.00328
 72 N    -0.03402   -0.49107    0.27760
 73 N    -0.02322    0.69467   -0.32636
 74 O     0.01298   -0.13990    0.13361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt   O           
                   O Pt            
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.325300    1.967959   25.623137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.299756    2.960149   25.082461    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277433    4.013589   24.501000    ( 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  04:01:36  -3.45   +inf  -418.608295    3      1      
iter:   2  04:06:08  -3.37  -2.84  -419.511635    3      1      
iter:   3  04:10:39  -3.69  -2.12  -418.571250    3      1      
iter:   4  04:15:11  -4.31  -3.33  -418.574007    3      1      
iter:   5  04:19:42  -4.84  -3.88  -418.571925    3      1      
iter:   6  04:24:14  -5.02  -3.97  -418.572170    2      1      
iter:   7  04:28:45  -5.55  -4.02  -418.572197    3      1      
iter:   8  04:33:16  -5.84  -4.41  -418.572277    2      1      
iter:   9  04:37:48  -6.17  -3.95  -418.572122    2      1      
iter:  10  04:42:19  -5.83  -3.95  -418.572526    3      1      
iter:  11  04:46:50  -6.01  -4.30  -418.571818    3      1      
iter:  12  04:51:20  -6.26  -4.62  -418.572064    2      1      
iter:  13  04:55:50  -6.73  -4.86  -418.572036    2      1      
iter:  14  05:00:19  -7.18  -5.02  -418.572042    2      1      
iter:  15  05:04:48  -7.50  -4.85  -418.572067    2      1      

Converged after 15 iterations.

Dipole moment: (-55.903669, -33.101327, 0.073221) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.826537
Potential:     -141.951240
External:        +0.000000
XC:            -311.654973
Entropy (-ST):   -1.629748
Local:          +11.022484
--------------------------
Free energy:   -419.386941
Extrapolated:  -418.572067

Fermi level: -6.47724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54300    0.14639
  0   343     -6.53985    0.14480
  0   344     -6.52833    0.13889
  0   345     -6.52756    0.13849

  1   342     -6.45164    0.19393
  1   343     -6.44933    0.19142
  1   344     -6.39805    0.13857
  1   345     -6.36275    0.10730



Forces in eV/Ang:
  0 O    -0.00001   -0.01810    1.18064
  1 Pt   -0.00014   -0.00212   -0.39121
  2 Pt   -0.00003   -0.01906   -0.44202
  3 O    -1.68672    0.00036   -0.71760
  4 O     1.68674    0.00036   -0.71763
  5 O     0.00011   -0.04194   -1.39723
  6 O    -0.00004    0.00139    1.76217
  7 Pt   -0.00002    0.01675    0.46481
  8 Pt   -0.00008    0.05929    0.95636
  9 O    -1.58410    0.00418    0.05671
 10 O     1.58398    0.00432    0.05677
 11 O     0.00014    0.01539   -0.62061
 12 O    -0.00053   -0.32562   -0.12588
 13 Pt   -0.00043    0.42718   -0.29135
 14 Pt    0.00073   -0.02197    0.01517
 15 O     0.00447    0.00096    0.01380
 16 O    -0.00287   -0.00050    0.01189
 17 O     0.02246    0.19453   -1.19504
 18 O     0.00073   -0.00896    0.02854
 19 Pt    0.00025    0.00399    0.06144
 20 Pt   -0.00848   -0.59468    0.13565
 21 O    -0.34163    0.55151    0.36500
 22 O     0.34384    0.55084    0.36383
 23 O    -0.00063    0.02301    0.01224
 24 O     0.00002   -0.00082    1.15570
 25 Pt   -0.00016    0.02747   -0.39249
 26 Pt    0.00001   -0.00106   -0.43495
 27 O    -1.69498    0.01327   -0.71716
 28 O     1.69501    0.01328   -0.71721
 29 O     0.00012    0.03536   -1.39931
 30 O    -0.00003   -0.00095    1.81354
 31 Pt   -0.00003    0.01123    0.53462
 32 Pt    0.00016   -0.11807    0.67344
 33 O    -1.60285   -0.02001    0.04438
 34 O     1.60270   -0.02014    0.04442
 35 O     0.00025   -0.01333   -0.69212
 36 O    -0.00076    0.26430    0.05452
 37 Pt    0.00009   -0.20930   -0.07263
 38 Pt    0.00001    0.01475    0.04159
 39 O     0.05282    0.00262   -0.00511
 40 O    -0.05166    0.00422   -0.00682
 41 O     0.00044   -0.19589   -0.48139
 42 O    -0.00156   -0.03758    0.04594
 43 Pt    0.00219   -0.11664   -0.23685
 44 Pt    0.00122    0.07685   -0.94340
 45 O    -0.08076   -0.15365    0.68045
 46 O     0.08184   -0.15616    0.67808
 47 O     0.00095    0.02247    0.10071
 48 O     0.00002    0.01915    1.17629
 49 Pt   -0.00009   -0.02530   -0.39195
 50 Pt    0.00001    0.02043   -0.44188
 51 O    -1.69525   -0.01370   -0.71805
 52 O     1.69530   -0.01370   -0.71805
 53 O     0.00015    0.00667   -1.41407
 54 O    -0.00005   -0.00205    1.77206
 55 Pt    0.00014   -0.02476    0.52230
 56 Pt    0.00005    0.06155    0.80341
 57 O    -1.61174    0.01359    0.07062
 58 O     1.61169    0.01356    0.07034
 59 O     0.00019   -0.01213   -0.59687
 60 O    -0.00027    0.01249   -0.33097
 61 Pt    0.00033   -0.11742   -0.25442
 62 Pt    0.00014   -0.00488    0.00303
 63 O     0.01938   -0.01004    0.01119
 64 O    -0.01936   -0.00995    0.01057
 65 O    -0.00024   -0.02270   -0.03165
 66 O    -0.00085   -0.00034    0.00910
 67 Pt   -0.00033    0.10606   -0.09867
 68 Pt    0.00098   -0.00146   -0.11343
 69 O    -0.04842   -0.14336    0.62756
 70 O     0.04334   -0.14141    0.62745
 71 O     0.00050   -0.02479   -0.00370
 72 N    -0.03510   -0.86961    0.49378
 73 N    -0.02905    1.25372   -0.66827
 74 O     0.02247   -0.40291    0.27554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt               
             O     O PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.321727    1.969239   25.633488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298196    2.959032   25.087783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277834    4.011246   24.500878    ( 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  05:30:21  -3.30   +inf  -419.222565    3      1      
iter:   2  05:34:51  -2.11  -2.19  -433.691220    33     1      
iter:   3  05:39:22  -2.57  -1.60  -418.933351    4      1      
iter:   4  05:43:52  -2.88  -2.33  -418.588846    4      1      
iter:   5  05:48:23  -3.58  -3.23  -418.576334    3      1      
iter:   6  05:52:53  -4.19  -3.43  -418.577323    3      1      
iter:   7  05:57:24  -4.45  -3.40  -418.573068    3      1      
iter:   8  06:01:57  -4.86  -3.79  -418.572870    3      1      
iter:   9  06:06:28  -5.48  -4.06  -418.572593    2      1      
iter:  10  06:11:01  -5.73  -4.02  -418.572762    3      1      
iter:  11  06:15:32  -6.15  -4.17  -418.571785    3      1      
iter:  12  06:20:04  -6.18  -4.10  -418.572572    3      1      
iter:  13  06:24:35  -6.17  -4.10  -418.572277    2      1      
iter:  14  06:29:05  -6.55  -4.43  -418.572127    2      1      
iter:  15  06:33:34  -6.74  -4.51  -418.572142    2      1      
iter:  16  06:38:04  -7.32  -4.64  -418.572148    2      1      
iter:  17  06:42:33  -7.45  -4.80  -418.572184    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903671, -33.103806, 0.073200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.564939
Potential:     -141.743918
External:        +0.000000
XC:            -311.602067
Entropy (-ST):   -1.629823
Local:          +11.023773
--------------------------
Free energy:   -419.387095
Extrapolated:  -418.572184

Fermi level: -6.47613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54129    0.14609
  0   343     -6.53839    0.14463
  0   344     -6.52820    0.13941
  0   345     -6.52691    0.13873

  1   342     -6.45091    0.19435
  1   343     -6.44774    0.19089
  1   344     -6.39754    0.13913
  1   345     -6.36163    0.10729



Forces in eV/Ang:
  0 O    -0.00001   -0.01809    1.17969
  1 Pt   -0.00014   -0.00212   -0.39081
  2 Pt   -0.00003   -0.01907   -0.44159
  3 O    -1.68190    0.00037   -0.71906
  4 O     1.68192    0.00037   -0.71909
  5 O     0.00011   -0.04200   -1.39864
  6 O    -0.00004    0.00137    1.78063
  7 Pt   -0.00002    0.01674    0.46977
  8 Pt   -0.00008    0.05941    0.96017
  9 O    -1.58296    0.00417    0.05754
 10 O     1.58284    0.00431    0.05760
 11 O     0.00013    0.01536   -0.61865
 12 O    -0.00051   -0.32404   -0.12501
 13 Pt   -0.00046    0.42683   -0.28523
 14 Pt    0.00073   -0.02178    0.01951
 15 O     0.00424    0.00099    0.01412
 16 O    -0.00264   -0.00046    0.01221
 17 O     0.02223    0.19307   -1.17559
 18 O     0.00074   -0.00850    0.02679
 19 Pt    0.00029    0.00415    0.06322
 20 Pt   -0.00845   -0.59198    0.13950
 21 O    -0.34258    0.55200    0.36887
 22 O     0.34477    0.55135    0.36769
 23 O    -0.00055    0.02332    0.01445
 24 O     0.00002   -0.00083    1.15477
 25 Pt   -0.00016    0.02749   -0.39205
 26 Pt    0.00001   -0.00107   -0.43443
 27 O    -1.69017    0.01324   -0.71860
 28 O     1.69020    0.01325   -0.71865
 29 O     0.00012    0.03536   -1.40068
 30 O    -0.00003   -0.00091    1.83231
 31 Pt   -0.00003    0.01130    0.53957
 32 Pt    0.00016   -0.11808    0.67702
 33 O    -1.60185   -0.01997    0.04520
 34 O     1.60170   -0.02010    0.04523
 35 O     0.00025   -0.01330   -0.69029
 36 O    -0.00073    0.26402    0.05512
 37 Pt    0.00007   -0.20904   -0.06423
 38 Pt    0.00001    0.01450    0.04568
 39 O     0.05193    0.00245   -0.00380
 40 O    -0.05076    0.00405   -0.00551
 41 O     0.00040   -0.19440   -0.45109
 42 O    -0.00159   -0.03752    0.04424
 43 Pt    0.00214   -0.11664   -0.23597
 44 Pt    0.00121    0.07567   -0.93596
 45 O    -0.08156   -0.15283    0.67020
 46 O     0.08262   -0.15536    0.66792
 47 O     0.00099    0.02258    0.10269
 48 O     0.00002    0.01915    1.17532
 49 Pt   -0.00009   -0.02532   -0.39147
 50 Pt    0.00001    0.02045   -0.44141
 51 O    -1.69042   -0.01368   -0.71949
 52 O     1.69046   -0.01368   -0.71950
 53 O     0.00014    0.00674   -1.41534
 54 O    -0.00005   -0.00207    1.79064
 55 Pt    0.00014   -0.02481    0.52727
 56 Pt    0.00006    0.06145    0.80720
 57 O    -1.61067    0.01355    0.07146
 58 O     1.61061    0.01352    0.07118
 59 O     0.00020   -0.01213   -0.59495
 60 O    -0.00023    0.01139   -0.32911
 61 Pt    0.00032   -0.11734   -0.24706
 62 Pt    0.00014   -0.00480    0.00710
 63 O     0.01917   -0.00993    0.01164
 64 O    -0.01914   -0.00984    0.01102
 65 O    -0.00027   -0.02235   -0.01262
 66 O    -0.00088   -0.00079    0.00755
 67 Pt   -0.00030    0.10588   -0.09615
 68 Pt    0.00096   -0.00275   -0.11043
 69 O    -0.04898   -0.14378    0.63014
 70 O     0.04390   -0.14181    0.62992
 71 O     0.00050   -0.02527   -0.00182
 72 N    -0.00804   -0.85457    0.46795
 73 N    -0.02658    1.29567   -0.73652
 74 O     0.02892   -0.50415    0.33092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt               
             O     O PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.320123    1.967685   25.639162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.297748    2.961509   25.087573    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277966    4.008390   24.502114    ( 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  07:03:41  -3.64   +inf  -418.619404    3      1      
iter:   2  07:08:13  -3.32  -2.78  -419.718425    3      1      
iter:   3  07:12:45  -3.52  -2.07  -418.589783    3      1      
iter:   4  07:17:18  -4.08  -3.37  -418.579689    3      1      
iter:   5  07:21:50  -4.35  -3.35  -418.581120    3      1      
iter:   6  07:26:21  -4.63  -3.49  -418.579372    3      1      
iter:   7  07:30:51  -5.25  -3.88  -418.579035    2      1      
iter:   8  07:35:22  -5.66  -4.09  -418.578789    3      1      
iter:   9  07:39:54  -5.30  -4.14  -418.578112    3      1      
iter:  10  07:44:25  -5.48  -4.21  -418.579213    3      1      
iter:  11  07:48:57  -5.73  -4.10  -418.578286    2      1      
iter:  12  07:53:27  -6.22  -4.32  -418.578392    2      1      
iter:  13  07:57:57  -6.70  -4.44  -418.578474    2      1      
iter:  14  08:02:27  -6.69  -4.58  -418.578477    2      1      
iter:  15  08:06:57  -6.88  -4.78  -418.578490    2      1      
iter:  16  08:11:27  -7.39  -4.96  -418.578421    2      1      
iter:  17  08:15:57  -7.82  -5.09  -418.578574    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903769, -33.095474, 0.066003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.260452
Potential:     -141.510129
External:        +0.000000
XC:            -311.540033
Entropy (-ST):   -1.629556
Local:          +11.025914
--------------------------
Free energy:   -419.393352
Extrapolated:  -418.578574

Fermi level: -6.48263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54795    0.14616
  0   343     -6.54495    0.14466
  0   344     -6.53446    0.13928
  0   345     -6.53331    0.13868

  1   342     -6.45718    0.19410
  1   343     -6.45441    0.19107
  1   344     -6.40390    0.13900
  1   345     -6.36808    0.10725



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.18017
  1 Pt   -0.00014   -0.00213   -0.39082
  2 Pt   -0.00003   -0.01907   -0.44187
  3 O    -1.68387    0.00035   -0.71775
  4 O     1.68389    0.00035   -0.71779
  5 O     0.00011   -0.04196   -1.39812
  6 O    -0.00004    0.00132    1.77281
  7 Pt   -0.00002    0.01676    0.46856
  8 Pt   -0.00008    0.05930    0.95859
  9 O    -1.58327    0.00419    0.05736
 10 O     1.58316    0.00433    0.05743
 11 O     0.00013    0.01536   -0.61926
 12 O    -0.00052   -0.32503   -0.12526
 13 Pt   -0.00045    0.42693   -0.28681
 14 Pt    0.00073   -0.02177    0.01878
 15 O     0.00435    0.00095    0.01451
 16 O    -0.00275   -0.00050    0.01261
 17 O     0.02232    0.19422   -1.18005
 18 O     0.00073   -0.00882    0.02774
 19 Pt    0.00031    0.00425    0.06239
 20 Pt   -0.00850   -0.59467    0.13602
 21 O    -0.34334    0.55178    0.36432
 22 O     0.34553    0.55112    0.36318
 23 O    -0.00052    0.02378    0.01045
 24 O     0.00002   -0.00082    1.15523
 25 Pt   -0.00016    0.02747   -0.39210
 26 Pt    0.00001   -0.00105   -0.43481
 27 O    -1.69215    0.01327   -0.71731
 28 O     1.69218    0.01328   -0.71736
 29 O     0.00012    0.03536   -1.40020
 30 O    -0.00003   -0.00095    1.82421
 31 Pt   -0.00003    0.01125    0.53834
 32 Pt    0.00016   -0.11811    0.67548
 33 O    -1.60209   -0.02001    0.04505
 34 O     1.60194   -0.02015    0.04509
 35 O     0.00025   -0.01333   -0.69081
 36 O    -0.00075    0.26424    0.05522
 37 Pt    0.00008   -0.20831   -0.06656
 38 Pt    0.00001    0.01465    0.04518
 39 O     0.05227    0.00257   -0.00351
 40 O    -0.05110    0.00417   -0.00522
 41 O     0.00041   -0.19544   -0.46135
 42 O    -0.00157   -0.03747    0.04518
 43 Pt    0.00214   -0.11741   -0.23803
 44 Pt    0.00126    0.07802   -0.93902
 45 O    -0.08264   -0.15296    0.67677
 46 O     0.08372   -0.15550    0.67444
 47 O     0.00092    0.02230    0.10091
 48 O     0.00002    0.01915    1.17583
 49 Pt   -0.00009   -0.02529   -0.39156
 50 Pt    0.00001    0.02043   -0.44174
 51 O    -1.69241   -0.01369   -0.71820
 52 O     1.69246   -0.01370   -0.71820
 53 O     0.00015    0.00669   -1.41493
 54 O    -0.00005   -0.00198    1.78268
 55 Pt    0.00014   -0.02478    0.52607
 56 Pt    0.00005    0.06160    0.80565
 57 O    -1.61094    0.01358    0.07134
 58 O     1.61089    0.01355    0.07106
 59 O     0.00019   -0.01209   -0.59547
 60 O    -0.00025    0.01213   -0.32988
 61 Pt    0.00032   -0.11819   -0.24867
 62 Pt    0.00014   -0.00497    0.00649
 63 O     0.01923   -0.01000    0.01213
 64 O    -0.01921   -0.00991    0.01151
 65 O    -0.00025   -0.02284   -0.01744
 66 O    -0.00086   -0.00052    0.00824
 67 Pt   -0.00033    0.10640   -0.09780
 68 Pt    0.00096   -0.00145   -0.11327
 69 O    -0.05007   -0.14421    0.62756
 70 O     0.04501   -0.14224    0.62737
 71 O     0.00050   -0.02541   -0.00501
 72 N    -0.01343   -0.24218    0.15554
 73 N    -0.01782    0.40379   -0.21350
 74 O     0.02530   -0.19919    0.16615

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O Pt               
             O     O PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.316611    1.967294   25.650395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296660    2.963837   25.089812    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278400    4.002682   24.504905    ( 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  08:27:53  -3.27   +inf  -418.604552    3      1      
iter:   2  08:32:25  -3.48  -2.89  -419.152073    3      1      
iter:   3  08:36:57  -3.81  -2.22  -418.597508    3      1      
iter:   4  08:41:29  -4.06  -3.16  -418.581019    3      1      
iter:   5  08:45:59  -4.21  -3.30  -418.580396    3      1      
iter:   6  08:50:30  -4.57  -3.33  -418.579317    3      1      
iter:   7  08:55:01  -5.17  -4.00  -418.578853    2      1      
iter:   8  08:59:33  -5.30  -4.02  -418.578549    3      1      
iter:   9  09:04:09  -4.93  -4.24  -418.577983    3      1      
iter:  10  09:08:41  -5.71  -4.29  -418.578890    3      1      
iter:  11  09:13:12  -5.81  -4.20  -418.578215    2      1      
iter:  12  09:17:45  -6.30  -4.63  -418.578183    2      1      
iter:  13  09:22:15  -6.68  -4.39  -418.578387    2      1      
iter:  14  09:26:45  -6.84  -4.35  -418.578310    2      1      
iter:  15  09:31:14  -6.94  -4.92  -418.578346    2      1      
iter:  16  09:35:44  -7.33  -4.97  -418.578175    2      1      
iter:  17  09:40:14  -7.48  -4.82  -418.578367    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903858, -33.084480, 0.054046) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.030981
Potential:     -141.312583
External:        +0.000000
XC:            -311.508770
Entropy (-ST):   -1.629614
Local:          +11.026812
--------------------------
Free energy:   -419.393174
Extrapolated:  -418.578367

Fermi level: -6.49218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55730    0.14606
  0   343     -6.55442    0.14461
  0   344     -6.54423    0.13939
  0   345     -6.54293    0.13871

  1   342     -6.46684    0.19422
  1   343     -6.46396    0.19107
  1   344     -6.41355    0.13910
  1   345     -6.37760    0.10722



Forces in eV/Ang:
  0 O    -0.00001   -0.01812    1.18014
  1 Pt   -0.00014   -0.00211   -0.39070
  2 Pt   -0.00003   -0.01910   -0.44159
  3 O    -1.68264    0.00037   -0.71786
  4 O     1.68266    0.00037   -0.71789
  5 O     0.00011   -0.04196   -1.39834
  6 O    -0.00004    0.00129    1.77693
  7 Pt   -0.00002    0.01675    0.46989
  8 Pt   -0.00008    0.05927    0.95981
  9 O    -1.58315    0.00420    0.05770
 10 O     1.58303    0.00434    0.05776
 11 O     0.00013    0.01533   -0.61891
 12 O    -0.00052   -0.32506   -0.12503
 13 Pt   -0.00046    0.42677   -0.28582
 14 Pt    0.00074   -0.02162    0.01963
 15 O     0.00420    0.00096    0.01457
 16 O    -0.00259   -0.00049    0.01267
 17 O     0.02227    0.19440   -1.17602
 18 O     0.00073   -0.00864    0.02729
 19 Pt    0.00035    0.00457    0.06409
 20 Pt   -0.00850   -0.59598    0.13629
 21 O    -0.34369    0.55164    0.36432
 22 O     0.34586    0.55100    0.36320
 23 O    -0.00046    0.02440    0.00912
 24 O     0.00002   -0.00083    1.15518
 25 Pt   -0.00016    0.02747   -0.39195
 26 Pt    0.00001   -0.00106   -0.43447
 27 O    -1.69089    0.01324   -0.71742
 28 O     1.69092    0.01325   -0.71747
 29 O     0.00012    0.03537   -1.40035
 30 O    -0.00003   -0.00093    1.82868
 31 Pt   -0.00003    0.01131    0.53977
 32 Pt    0.00016   -0.11812    0.67663
 33 O    -1.60201   -0.01995    0.04541
 34 O     1.60186   -0.02008    0.04545
 35 O     0.00025   -0.01332   -0.69044
 36 O    -0.00074    0.26413    0.05551
 37 Pt    0.00007   -0.20754   -0.06548
 38 Pt    0.00001    0.01459    0.04576
 39 O     0.05189    0.00253   -0.00312
 40 O    -0.05073    0.00413   -0.00483
 41 O     0.00041   -0.19570   -0.45897
 42 O    -0.00158   -0.03758    0.04461
 43 Pt    0.00212   -0.11910   -0.23816
 44 Pt    0.00122    0.08006   -0.93873
 45 O    -0.08308   -0.15265    0.67768
 46 O     0.08415   -0.15520    0.67542
 47 O     0.00096    0.02199    0.10193
 48 O     0.00002    0.01917    1.17579
 49 Pt   -0.00009   -0.02529   -0.39141
 50 Pt    0.00001    0.02048   -0.44144
 51 O    -1.69115   -0.01368   -0.71830
 52 O     1.69119   -0.01368   -0.71830
 53 O     0.00015    0.00669   -1.41511
 54 O    -0.00005   -0.00197    1.78691
 55 Pt    0.00014   -0.02484    0.52751
 56 Pt    0.00006    0.06162    0.80686
 57 O    -1.61084    0.01351    0.07171
 58 O     1.61079    0.01349    0.07143
 59 O     0.00020   -0.01207   -0.59509
 60 O    -0.00024    0.01236   -0.32949
 61 Pt    0.00032   -0.11888   -0.24747
 62 Pt    0.00014   -0.00506    0.00726
 63 O     0.01898   -0.00999    0.01225
 64 O    -0.01896   -0.00990    0.01164
 65 O    -0.00025   -0.02288   -0.01326
 66 O    -0.00087   -0.00060    0.00783
 67 Pt   -0.00031    0.10757   -0.09706
 68 Pt    0.00095   -0.00083   -0.11219
 69 O    -0.05057   -0.14462    0.62808
 70 O     0.04551   -0.14264    0.62788
 71 O     0.00050   -0.02567   -0.00553
 72 N    -0.00085    0.35565   -0.20825
 73 N    -0.00135   -0.59962    0.35606
 74 O     0.01257    0.22712   -0.07187

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.313442    1.969570   25.660543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295218    2.961712   25.095496    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278857    3.999157   24.505565    ( 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  10:28:49  -3.47   +inf  -418.579411    3      1      
iter:   2  10:33:22  -4.15  -3.48  -418.623042    3      1      
iter:   3  10:37:54  -4.48  -2.76  -418.580312    2      1      
iter:   4  10:42:27  -5.02  -3.94  -418.578855    3      1      
iter:   5  10:46:59  -5.38  -4.22  -418.579057    2      1      
iter:   6  10:51:30  -5.34  -4.24  -418.578993    3      1      
iter:   7  10:56:02  -5.62  -4.50  -418.578972    3      1      
iter:   8  11:00:33  -5.97  -4.48  -418.579023    3      1      
iter:   9  11:05:05  -6.60  -4.74  -418.578961    2      1      
iter:  10  11:09:38  -6.85  -4.80  -418.579137    2      1      
iter:  11  11:14:09  -7.27  -4.74  -418.578920    2      1      
iter:  12  11:18:39  -7.49  -4.70  -418.578998    2      1      

Converged after 12 iterations.

Dipole moment: (-55.903904, -33.085812, 0.053930) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.149084
Potential:     -141.403256
External:        +0.000000
XC:            -311.530515
Entropy (-ST):   -1.629742
Local:          +11.020561
--------------------------
Free energy:   -419.393869
Extrapolated:  -418.578998

Fermi level: -6.49216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55737    0.14611
  0   343     -6.55449    0.14466
  0   344     -6.54405    0.13931
  0   345     -6.54285    0.13868

  1   342     -6.46687    0.19427
  1   343     -6.46404    0.19119
  1   344     -6.41340    0.13898
  1   345     -6.37762    0.10726



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.18040
  1 Pt   -0.00014   -0.00212   -0.39050
  2 Pt   -0.00003   -0.01912   -0.44189
  3 O    -1.68294    0.00037   -0.71813
  4 O     1.68296    0.00037   -0.71816
  5 O     0.00011   -0.04198   -1.39838
  6 O    -0.00004    0.00124    1.77555
  7 Pt   -0.00002    0.01675    0.46940
  8 Pt   -0.00008    0.05914    0.95924
  9 O    -1.58366    0.00418    0.05729
 10 O     1.58354    0.00432    0.05735
 11 O     0.00013    0.01523   -0.61984
 12 O    -0.00052   -0.32534   -0.12557
 13 Pt   -0.00045    0.42668   -0.28805
 14 Pt    0.00074   -0.02166    0.01815
 15 O     0.00387    0.00104    0.01401
 16 O    -0.00227   -0.00041    0.01210
 17 O     0.02230    0.19447   -1.18037
 18 O     0.00074   -0.00856    0.02760
 19 Pt    0.00034    0.00496    0.06348
 20 Pt   -0.00837   -0.59489    0.13630
 21 O    -0.34322    0.55168    0.36579
 22 O     0.34539    0.55103    0.36460
 23 O    -0.00052    0.02361    0.00895
 24 O     0.00002   -0.00083    1.15542
 25 Pt   -0.00016    0.02749   -0.39182
 26 Pt    0.00001   -0.00105   -0.43480
 27 O    -1.69117    0.01324   -0.71770
 28 O     1.69120    0.01325   -0.71775
 29 O     0.00012    0.03537   -1.40049
 30 O    -0.00003   -0.00087    1.82725
 31 Pt   -0.00003    0.01118    0.53927
 32 Pt    0.00016   -0.11809    0.67616
 33 O    -1.60248   -0.02004    0.04499
 34 O     1.60232   -0.02017    0.04503
 35 O     0.00025   -0.01327   -0.69141
 36 O    -0.00074    0.26415    0.05534
 37 Pt    0.00007   -0.20737   -0.06800
 38 Pt    0.00001    0.01463    0.04470
 39 O     0.05183    0.00258   -0.00388
 40 O    -0.05066    0.00418   -0.00560
 41 O     0.00043   -0.19586   -0.46618
 42 O    -0.00156   -0.03752    0.04467
 43 Pt    0.00202   -0.11924   -0.23841
 44 Pt    0.00117    0.07946   -0.94064
 45 O    -0.08222   -0.15284    0.67887
 46 O     0.08327   -0.15538    0.67666
 47 O     0.00103    0.02247    0.10078
 48 O     0.00002    0.01915    1.17604
 49 Pt   -0.00009   -0.02530   -0.39128
 50 Pt    0.00001    0.02048   -0.44173
 51 O    -1.69143   -0.01367   -0.71858
 52 O     1.69148   -0.01368   -0.71859
 53 O     0.00015    0.00671   -1.41520
 54 O    -0.00005   -0.00199    1.78549
 55 Pt    0.00014   -0.02471    0.52698
 56 Pt    0.00006    0.06172    0.80635
 57 O    -1.61131    0.01362    0.07128
 58 O     1.61125    0.01359    0.07100
 59 O     0.00019   -0.01202   -0.59602
 60 O    -0.00025    0.01261   -0.33022
 61 Pt    0.00033   -0.11896   -0.24989
 62 Pt    0.00014   -0.00506    0.00574
 63 O     0.01885   -0.01011    0.01162
 64 O    -0.01883   -0.01002    0.01100
 65 O    -0.00025   -0.02298   -0.01787
 66 O    -0.00087   -0.00078    0.00810
 67 Pt   -0.00028    0.10730   -0.09802
 68 Pt    0.00094   -0.00080   -0.11163
 69 O    -0.04994   -0.14443    0.62912
 70 O     0.04487   -0.14247    0.62896
 71 O     0.00049   -0.02539   -0.00538
 72 N    -0.01207    0.19190   -0.19872
 73 N    -0.00088   -0.41521    0.22548
 74 O     0.00498    0.16746   -0.05163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
             O  O Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.308557    1.972464   25.675418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.293075    2.958757   25.103549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279320    3.993329   24.506168    ( 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  11:48:05  -3.13   +inf  -418.598841    3      1      
iter:   2  11:52:36  -3.47  -2.96  -419.151353    3      1      
iter:   3  11:57:08  -3.78  -2.22  -418.578379    3      1      
iter:   4  12:01:44  -4.43  -3.51  -418.581087    3      1      
iter:   5  12:06:15  -4.93  -3.96  -418.579515    3      1      
iter:   6  12:10:46  -5.03  -4.08  -418.579331    3      1      
iter:   7  12:15:18  -5.31  -4.23  -418.579639    3      1      
iter:   8  12:19:51  -5.53  -4.30  -418.579763    3      1      
iter:   9  12:24:23  -6.07  -3.84  -418.579554    2      1      
iter:  10  12:28:54  -6.27  -4.32  -418.580045    2      1      
iter:  11  12:33:23  -6.24  -4.34  -418.579470    3      1      
iter:  12  12:37:53  -6.68  -4.67  -418.579616    2      1      
iter:  13  12:42:22  -7.14  -4.78  -418.579572    2      1      
iter:  14  12:46:52  -7.14  -4.99  -418.579572    2      1      
iter:  15  12:51:21  -7.65  -4.68  -418.579603    2      1      

Converged after 15 iterations.

Dipole moment: (-55.903779, -33.088368, 0.053423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.239956
Potential:     -141.472745
External:        +0.000000
XC:            -311.553188
Entropy (-ST):   -1.629671
Local:          +11.021210
--------------------------
Free energy:   -419.394439
Extrapolated:  -418.579603

Fermi level: -6.49170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55653    0.14592
  0   343     -6.55386    0.14457
  0   344     -6.54426    0.13966
  0   345     -6.54264    0.13881

  1   342     -6.46664    0.19452
  1   343     -6.46322    0.19079
  1   344     -6.41338    0.13938
  1   345     -6.37715    0.10724



Forces in eV/Ang:
  0 O    -0.00000   -0.01811    1.17964
  1 Pt   -0.00014   -0.00212   -0.39037
  2 Pt   -0.00003   -0.01909   -0.44164
  3 O    -1.68024    0.00036   -0.71835
  4 O     1.68027    0.00036   -0.71838
  5 O     0.00011   -0.04196   -1.39907
  6 O    -0.00004    0.00129    1.78573
  7 Pt   -0.00002    0.01678    0.47317
  8 Pt   -0.00008    0.05931    0.96205
  9 O    -1.58285    0.00420    0.05831
 10 O     1.58273    0.00434    0.05837
 11 O     0.00013    0.01531   -0.61786
 12 O    -0.00051   -0.32470   -0.12460
 13 Pt   -0.00047    0.42644   -0.28356
 14 Pt    0.00074   -0.02162    0.02110
 15 O     0.00370    0.00105    0.01469
 16 O    -0.00209   -0.00040    0.01279
 17 O     0.02215    0.19390   -1.16663
 18 O     0.00074   -0.00856    0.02717
 19 Pt    0.00036    0.00506    0.06562
 20 Pt   -0.00827   -0.59233    0.13796
 21 O    -0.34461    0.55201    0.36705
 22 O     0.34679    0.55135    0.36582
 23 O    -0.00051    0.02374    0.00866
 24 O     0.00002   -0.00083    1.15468
 25 Pt   -0.00016    0.02746   -0.39163
 26 Pt    0.00001   -0.00105   -0.43455
 27 O    -1.68852    0.01327   -0.71790
 28 O     1.68855    0.01327   -0.71795
 29 O     0.00012    0.03538   -1.40106
 30 O    -0.00003   -0.00089    1.83723
 31 Pt   -0.00003    0.01121    0.54293
 32 Pt    0.00016   -0.11817    0.67879
 33 O    -1.60175   -0.02003    0.04599
 34 O     1.60160   -0.02016    0.04603
 35 O     0.00025   -0.01330   -0.68951
 36 O    -0.00073    0.26402    0.05640
 37 Pt    0.00005   -0.20725   -0.06234
 38 Pt    0.00000    0.01449    0.04757
 39 O     0.05135    0.00248   -0.00236
 40 O    -0.05018    0.00407   -0.00408
 41 O     0.00041   -0.19534   -0.44588
 42 O    -0.00157   -0.03750    0.04467
 43 Pt    0.00189   -0.11861   -0.23667
 44 Pt    0.00121    0.07874   -0.93796
 45 O    -0.08369   -0.15256    0.67633
 46 O     0.08473   -0.15511    0.67418
 47 O     0.00107    0.02255    0.09978
 48 O     0.00002    0.01915    1.17527
 49 Pt   -0.00009   -0.02528   -0.39109
 50 Pt    0.00001    0.02045   -0.44150
 51 O    -1.68878   -0.01369   -0.71879
 52 O     1.68882   -0.01370   -0.71879
 53 O     0.00014    0.00668   -1.41585
 54 O    -0.00005   -0.00202    1.79562
 55 Pt    0.00014   -0.02477    0.53068
 56 Pt    0.00006    0.06164    0.80917
 57 O    -1.61054    0.01360    0.07232
 58 O     1.61048    0.01357    0.07204
 59 O     0.00020   -0.01207   -0.59398
 60 O    -0.00023    0.01223   -0.32873
 61 Pt    0.00032   -0.11882   -0.24447
 62 Pt    0.00014   -0.00496    0.00866
 63 O     0.01871   -0.01004    0.01254
 64 O    -0.01869   -0.00995    0.01192
 65 O    -0.00026   -0.02289   -0.00468
 66 O    -0.00089   -0.00071    0.00767
 67 Pt   -0.00027    0.10655   -0.09525
 68 Pt    0.00093   -0.00176   -0.10971
 69 O    -0.05122   -0.14479    0.63013
 70 O     0.04613   -0.14282    0.62991
 71 O     0.00049   -0.02560   -0.00571
 72 N    -0.03012    0.06348   -0.09969
 73 N    -0.01497   -0.18092    0.16062
 74 O    -0.01024    0.09781   -0.03483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.303177    1.975907   25.691212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.290401    2.955694   25.113822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279352    3.987139   24.505920    ( 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  13:35:26  -2.98   +inf  -418.856378    3      1      
iter:   2  13:39:57  -2.45  -2.37  -426.170393    3      1      
iter:   3  13:44:29  -2.84  -1.72  -418.640512    4      1      
iter:   4  13:49:01  -3.34  -2.70  -418.589291    3      1      
iter:   5  13:53:31  -3.99  -3.37  -418.581629    3      1      
iter:   6  13:58:02  -4.39  -3.60  -418.580209    2      1      
iter:   7  14:02:33  -4.83  -3.85  -418.580344    2      1      
iter:   8  14:07:04  -5.17  -4.05  -418.580622    3      1      
iter:   9  14:11:37  -5.29  -4.19  -418.580372    3      1      
iter:  10  14:16:09  -5.62  -4.29  -418.580351    3      1      
iter:  11  14:20:39  -6.05  -4.43  -418.580330    2      1      
iter:  12  14:25:09  -6.50  -4.60  -418.580155    2      1      
iter:  13  14:29:38  -6.83  -4.33  -418.580343    2      1      
iter:  14  14:34:08  -7.12  -4.39  -418.580305    2      1      
iter:  15  14:38:38  -7.32  -4.71  -418.580109    2      1      
iter:  16  14:43:03  -7.37  -4.82  -418.580234    2      1      
iter:  17  14:47:24  -7.79  -4.98  -418.580218    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903854, -33.093655, 0.059689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.320974
Potential:     -141.534628
External:        +0.000000
XC:            -311.573030
Entropy (-ST):   -1.629794
Local:          +11.021364
--------------------------
Free energy:   -419.395115
Extrapolated:  -418.580218

Fermi level: -6.48732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55244    0.14607
  0   343     -6.54964    0.14466
  0   344     -6.53939    0.13940
  0   345     -6.53810    0.13873

  1   342     -6.46210    0.19435
  1   343     -6.45911    0.19109
  1   344     -6.40867    0.13908
  1   345     -6.37280    0.10728



Forces in eV/Ang:
  0 O    -0.00001   -0.01810    1.17856
  1 Pt   -0.00014   -0.00213   -0.39053
  2 Pt   -0.00003   -0.01909   -0.44179
  3 O    -1.68209    0.00035   -0.71863
  4 O     1.68212    0.00035   -0.71866
  5 O     0.00011   -0.04193   -1.39823
  6 O    -0.00004    0.00132    1.78000
  7 Pt   -0.00002    0.01673    0.47089
  8 Pt   -0.00008    0.05922    0.96010
  9 O    -1.58325    0.00418    0.05815
 10 O     1.58313    0.00432    0.05821
 11 O     0.00013    0.01536   -0.61883
 12 O    -0.00052   -0.32524   -0.12501
 13 Pt   -0.00047    0.42643   -0.28598
 14 Pt    0.00074   -0.02174    0.01901
 15 O     0.00385    0.00094    0.01471
 16 O    -0.00225   -0.00050    0.01281
 17 O     0.02228    0.19328   -1.17672
 18 O     0.00074   -0.00884    0.02735
 19 Pt    0.00047    0.00487    0.06471
 20 Pt   -0.00843   -0.59064    0.13775
 21 O    -0.34325    0.55177    0.36853
 22 O     0.34540    0.55116    0.36744
 23 O    -0.00027    0.02340    0.01117
 24 O     0.00002   -0.00084    1.15362
 25 Pt   -0.00016    0.02747   -0.39184
 26 Pt    0.00001   -0.00105   -0.43470
 27 O    -1.69035    0.01324   -0.71820
 28 O     1.69038    0.01325   -0.71825
 29 O     0.00012    0.03541   -1.40025
 30 O    -0.00003   -0.00096    1.83150
 31 Pt   -0.00003    0.01123    0.54066
 32 Pt    0.00016   -0.11817    0.67686
 33 O    -1.60210   -0.02002    0.04584
 34 O     1.60195   -0.02015    0.04588
 35 O     0.00025   -0.01332   -0.69040
 36 O    -0.00074    0.26411    0.05565
 37 Pt    0.00007   -0.20721   -0.06574
 38 Pt    0.00000    0.01464    0.04534
 39 O     0.05170    0.00253   -0.00338
 40 O    -0.05054    0.00413   -0.00510
 41 O     0.00043   -0.19539   -0.46171
 42 O    -0.00157   -0.03755    0.04506
 43 Pt    0.00195   -0.11794   -0.23458
 44 Pt    0.00113    0.07794   -0.93649
 45 O    -0.08249   -0.15250    0.67689
 46 O     0.08350   -0.15510    0.67500
 47 O     0.00115    0.02278    0.10154
 48 O     0.00002    0.01915    1.17424
 49 Pt   -0.00009   -0.02527   -0.39125
 50 Pt    0.00001    0.02045   -0.44164
 51 O    -1.69062   -0.01366   -0.71908
 52 O     1.69067   -0.01367   -0.71908
 53 O     0.00015    0.00663   -1.41498
 54 O    -0.00005   -0.00198    1.78988
 55 Pt    0.00014   -0.02474    0.52840
 56 Pt    0.00006    0.06172    0.80708
 57 O    -1.61092    0.01360    0.07211
 58 O     1.61086    0.01357    0.07183
 59 O     0.00020   -0.01210   -0.59506
 60 O    -0.00024    0.01257   -0.32944
 61 Pt    0.00033   -0.11880   -0.24774
 62 Pt    0.00014   -0.00497    0.00677
 63 O     0.01875   -0.00997    0.01231
 64 O    -0.01873   -0.00988    0.01169
 65 O    -0.00024   -0.02260   -0.01552
 66 O    -0.00088   -0.00040    0.00785
 67 Pt   -0.00023    0.10602   -0.09496
 68 Pt    0.00090   -0.00205   -0.10903
 69 O    -0.05015   -0.14464    0.63142
 70 O     0.04505   -0.14265    0.63127
 71 O     0.00051   -0.02563   -0.00343
 72 N    -0.03167   -0.25680    0.11235
 73 N    -0.01061    0.24963   -0.12541
 74 O    -0.01934   -0.07432    0.05669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.297750    1.979136   25.707412    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287762    2.952824   25.123861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279349    3.980854   24.505820    ( 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  14:57:29  -3.01   +inf  -418.583109    3      1      
iter:   2  15:02:00  -3.74  -3.35  -418.656036    3      1      
iter:   3  15:06:32  -4.13  -2.63  -418.578159    3      1      
iter:   4  15:11:03  -4.64  -3.79  -418.579642    3      1      
iter:   5  15:15:36  -4.88  -4.12  -418.578832    3      1      
iter:   6  15:20:07  -4.97  -4.14  -418.579046    3      1      
iter:   7  15:24:37  -5.35  -4.29  -418.578891    3      1      
iter:   8  15:29:08  -5.59  -4.47  -418.579611    3      1      
iter:   9  15:33:40  -5.87  -3.77  -418.578920    3      1      
iter:  10  15:38:12  -6.57  -4.51  -418.578833    2      1      
iter:  11  15:42:41  -6.90  -4.72  -418.579106    2      1      
iter:  12  15:47:10  -6.99  -4.65  -418.578864    2      1      
iter:  13  15:51:40  -7.15  -4.80  -418.578909    2      1      
iter:  14  15:56:10  -7.16  -5.01  -418.578882    2      1      
iter:  15  16:00:40  -7.84  -4.84  -418.578928    2      1      

Converged after 15 iterations.

Dipole moment: (-55.903584, -33.097568, 0.062098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.420519
Potential:     -141.619768
External:        +0.000000
XC:            -311.586696
Entropy (-ST):   -1.629778
Local:          +11.021906
--------------------------
Free energy:   -419.393817
Extrapolated:  -418.578928

Fermi level: -6.48601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55140    0.14620
  0   343     -6.54849    0.14473
  0   344     -6.53762    0.13916
  0   345     -6.53660    0.13863

  1   342     -6.46063    0.19417
  1   343     -6.45798    0.19128
  1   344     -6.40713    0.13885
  1   345     -6.37149    0.10727



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17967
  1 Pt   -0.00014   -0.00212   -0.39110
  2 Pt   -0.00003   -0.01906   -0.44271
  3 O    -1.68403    0.00037   -0.71803
  4 O     1.68405    0.00037   -0.71806
  5 O     0.00011   -0.04190   -1.39769
  6 O    -0.00004    0.00140    1.77165
  7 Pt   -0.00002    0.01675    0.46844
  8 Pt   -0.00008    0.05921    0.95872
  9 O    -1.58348    0.00419    0.05770
 10 O     1.58336    0.00433    0.05776
 11 O     0.00013    0.01539   -0.61957
 12 O    -0.00053   -0.32571   -0.12485
 13 Pt   -0.00045    0.42625   -0.28859
 14 Pt    0.00073   -0.02189    0.01750
 15 O     0.00415    0.00094    0.01434
 16 O    -0.00256   -0.00051    0.01244
 17 O     0.02240    0.19375   -1.18312
 18 O     0.00076   -0.00874    0.02805
 19 Pt    0.00055    0.00498    0.06302
 20 Pt   -0.00848   -0.58910    0.13682
 21 O    -0.34230    0.55130    0.36631
 22 O     0.34442    0.55070    0.36531
 23 O    -0.00015    0.02301    0.01179
 24 O     0.00002   -0.00083    1.15474
 25 Pt   -0.00016    0.02746   -0.39237
 26 Pt    0.00001   -0.00106   -0.43563
 27 O    -1.69229    0.01328   -0.71758
 28 O     1.69232    0.01329   -0.71763
 29 O     0.00012    0.03539   -1.39976
 30 O    -0.00003   -0.00096    1.82298
 31 Pt   -0.00003    0.01119    0.53816
 32 Pt    0.00016   -0.11821    0.67549
 33 O    -1.60230   -0.02003    0.04539
 34 O     1.60215   -0.02016    0.04542
 35 O     0.00024   -0.01332   -0.69114
 36 O    -0.00076    0.26411    0.05609
 37 Pt    0.00009   -0.20688   -0.06883
 38 Pt   -0.00000    0.01469    0.04399
 39 O     0.05240    0.00255   -0.00394
 40 O    -0.05124    0.00415   -0.00566
 41 O     0.00046   -0.19615   -0.47212
 42 O    -0.00156   -0.03757    0.04548
 43 Pt    0.00191   -0.11763   -0.23393
 44 Pt    0.00112    0.07735   -0.93516
 45 O    -0.08196   -0.15267    0.67953
 46 O     0.08293   -0.15529    0.67777
 47 O     0.00120    0.02301    0.10191
 48 O     0.00002    0.01915    1.17531
 49 Pt   -0.00009   -0.02528   -0.39182
 50 Pt    0.00001    0.02043   -0.44257
 51 O    -1.69256   -0.01372   -0.71846
 52 O     1.69260   -0.01372   -0.71847
 53 O     0.00015    0.00661   -1.41454
 54 O    -0.00005   -0.00205    1.78153
 55 Pt    0.00014   -0.02472    0.52590
 56 Pt    0.00006    0.06177    0.80577
 57 O    -1.61111    0.01361    0.07167
 58 O     1.61106    0.01358    0.07139
 59 O     0.00019   -0.01213   -0.59577
 60 O    -0.00026    0.01302   -0.32962
 61 Pt    0.00033   -0.11892   -0.25071
 62 Pt    0.00013   -0.00487    0.00524
 63 O     0.01921   -0.00998    0.01186
 64 O    -0.01919   -0.00989    0.01124
 65 O    -0.00023   -0.02269   -0.02268
 66 O    -0.00088   -0.00047    0.00835
 67 Pt   -0.00021    0.10555   -0.09570
 68 Pt    0.00088   -0.00232   -0.10950
 69 O    -0.04953   -0.14440    0.62991
 70 O     0.04442   -0.14241    0.62981
 71 O     0.00052   -0.02555   -0.00250
 72 N    -0.02614   -0.39505    0.20911
 73 N    -0.03420    0.55247   -0.33710
 74 O    -0.01668   -0.20148    0.13878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
            O  OPtOOPt   O         
       Pt  Pt        O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.292367    1.983426   25.724728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284307    2.950615   25.133378    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278896    3.973523   24.505845    ( 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  16:21:27  -2.96   +inf  -418.740742    3      1      
iter:   2  16:25:58  -2.66  -2.48  -423.349904    4      1      
iter:   3  16:30:32  -3.06  -1.81  -418.613231    4      1      
iter:   4  16:35:03  -3.60  -2.84  -418.584937    3      1      
iter:   5  16:39:34  -4.18  -3.47  -418.579753    3      1      
iter:   6  16:44:04  -4.55  -3.62  -418.578937    3      1      
iter:   7  16:48:35  -4.82  -3.81  -418.577973    3      1      
iter:   8  16:53:07  -5.36  -4.03  -418.578415    3      1      
iter:   9  16:57:39  -5.60  -4.26  -418.578305    3      1      
iter:  10  17:02:10  -5.94  -4.41  -418.578410    3      1      
iter:  11  17:06:41  -5.92  -4.49  -418.577904    3      1      
iter:  12  17:11:11  -6.42  -4.38  -418.578326    2      1      
iter:  13  17:15:41  -6.81  -4.66  -418.578220    2      1      
iter:  14  17:20:12  -7.10  -4.27  -418.578253    2      1      
iter:  15  17:24:42  -7.20  -4.67  -418.578262    2      1      
iter:  16  17:29:11  -7.21  -4.81  -418.578190    2      1      
iter:  17  17:33:41  -7.59  -5.00  -418.578245    2      1      

Converged after 17 iterations.

Dipole moment: (-55.903594, -33.099252, 0.061730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.609113
Potential:     -141.774468
External:        +0.000000
XC:            -311.622144
Entropy (-ST):   -1.629748
Local:          +11.024128
--------------------------
Free energy:   -419.393119
Extrapolated:  -418.578245

Fermi level: -6.48593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55115    0.14612
  0   343     -6.54832    0.14469
  0   344     -6.53778    0.13929
  0   345     -6.53662    0.13869

  1   342     -6.46060    0.19423
  1   343     -6.45775    0.19112
  1   344     -6.40721    0.13901
  1   345     -6.37140    0.10726



Forces in eV/Ang:
  0 O    -0.00001   -0.01812    1.17957
  1 Pt   -0.00014   -0.00212   -0.39127
  2 Pt   -0.00003   -0.01910   -0.44211
  3 O    -1.68348    0.00037   -0.71788
  4 O     1.68351    0.00037   -0.71791
  5 O     0.00011   -0.04195   -1.39795
  6 O    -0.00004    0.00144    1.77460
  7 Pt   -0.00002    0.01671    0.46890
  8 Pt   -0.00008    0.05926    0.95946
  9 O    -1.58297    0.00420    0.05726
 10 O     1.58285    0.00433    0.05732
 11 O     0.00013    0.01536   -0.61944
 12 O    -0.00052   -0.32569   -0.12501
 13 Pt   -0.00046    0.42605   -0.28708
 14 Pt    0.00073   -0.02195    0.01848
 15 O     0.00433    0.00096    0.01419
 16 O    -0.00273   -0.00048    0.01230
 17 O     0.02232    0.19320   -1.17810
 18 O     0.00073   -0.00859    0.02767
 19 Pt    0.00055    0.00529    0.06422
 20 Pt   -0.00835   -0.58689    0.13900
 21 O    -0.34275    0.55122    0.36625
 22 O     0.34489    0.55059    0.36521
 23 O    -0.00012    0.02324    0.01185
 24 O     0.00002   -0.00083    1.15461
 25 Pt   -0.00016    0.02748   -0.39253
 26 Pt    0.00001   -0.00106   -0.43495
 27 O    -1.69174    0.01325   -0.71743
 28 O     1.69177    0.01326   -0.71748
 29 O     0.00012    0.03542   -1.39992
 30 O    -0.00003   -0.00093    1.82623
 31 Pt   -0.00003    0.01123    0.53853
 32 Pt    0.00016   -0.11823    0.67607
 33 O    -1.60186   -0.01998    0.04490
 34 O     1.60171   -0.02011    0.04494
 35 O     0.00025   -0.01331   -0.69111
 36 O    -0.00075    0.26392    0.05602
 37 Pt    0.00008   -0.20666   -0.06740
 38 Pt   -0.00000    0.01468    0.04483
 39 O     0.05247    0.00242   -0.00410
 40 O    -0.05131    0.00401   -0.00580
 41 O     0.00045   -0.19594   -0.46501
 42 O    -0.00156   -0.03751    0.04522
 43 Pt    0.00178   -0.11771   -0.23175
 44 Pt    0.00113    0.07692   -0.93374
 45 O    -0.08259   -0.15262    0.68060
 46 O     0.08359   -0.15524    0.67885
 47 O     0.00118    0.02265    0.10145
 48 O     0.00002    0.01917    1.17520
 49 Pt   -0.00009   -0.02530   -0.39196
 50 Pt    0.00001    0.02047   -0.44194
 51 O    -1.69199   -0.01369   -0.71831
 52 O     1.69203   -0.01369   -0.71832
 53 O     0.00015    0.00664   -1.41478
 54 O    -0.00005   -0.00213    1.78459
 55 Pt    0.00014   -0.02472    0.52630
 56 Pt    0.00006    0.06173    0.80648
 57 O    -1.61065    0.01355    0.07119
 58 O     1.61059    0.01352    0.07091
 59 O     0.00019   -0.01212   -0.59560
 60 O    -0.00025    0.01320   -0.32964
 61 Pt    0.00034   -0.11893   -0.24872
 62 Pt    0.00013   -0.00478    0.00620
 63 O     0.01938   -0.00988    0.01171
 64 O    -0.01936   -0.00979    0.01111
 65 O    -0.00023   -0.02259   -0.01753
 66 O    -0.00090   -0.00066    0.00777
 67 Pt   -0.00020    0.10523   -0.09463
 68 Pt    0.00087   -0.00309   -0.10872
 69 O    -0.05033   -0.14438    0.62945
 70 O     0.04523   -0.14238    0.62931
 71 O     0.00051   -0.02542   -0.00231
 72 N    -0.03120   -0.50621    0.28897
 73 N    -0.03342    0.72538   -0.41322
 74 O    -0.00948   -0.22150    0.17375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
               OPt OPt   O         
       Pt  PO     O  O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.287196    1.987693   25.741653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280884    2.948882   25.142764    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278425    3.966867   24.505819    ( 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  17:50:08  -3.00   +inf  -418.593631    3      1      
iter:   2  17:54:39  -3.43  -2.96  -419.141989    3      1      
iter:   3  17:59:10  -3.79  -2.22  -418.577838    3      1      
iter:   4  18:03:42  -4.44  -3.80  -418.578790    3      1      
iter:   5  18:08:13  -4.71  -3.99  -418.576309    3      1      
iter:   6  18:12:45  -4.90  -3.84  -418.577326    2      1      
iter:   7  18:17:16  -5.36  -4.15  -418.577262    3      1      
iter:   8  18:21:47  -5.65  -4.43  -418.577362    3      1      
iter:   9  18:26:19  -5.86  -4.14  -418.577310    2      1      
iter:  10  18:30:49  -6.12  -4.04  -418.577345    3      1      
iter:  11  18:35:20  -6.42  -4.71  -418.577292    2      1      
iter:  12  18:39:56  -6.86  -4.79  -418.577500    2      1      
iter:  13  18:44:25  -7.04  -4.68  -418.577273    2      1      
iter:  14  18:48:56  -7.23  -4.98  -418.577365    2      1      
iter:  15  18:53:26  -7.47  -5.10  -418.577307    2      1      

Converged after 15 iterations.

Dipole moment: (-55.903885, -33.101432, 0.063337) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.674789
Potential:     -141.824510
External:        +0.000000
XC:            -311.637881
Entropy (-ST):   -1.629836
Local:          +11.025213
--------------------------
Free energy:   -419.392225
Extrapolated:  -418.577307

Fermi level: -6.48411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54918    0.14604
  0   343     -6.54648    0.14468
  0   344     -6.53628    0.13945
  0   345     -6.53495    0.13876

  1   342     -6.45897    0.19444
  1   343     -6.45586    0.19104
  1   344     -6.40554    0.13915
  1   345     -6.36961    0.10729



Forces in eV/Ang:
  0 O    -0.00001   -0.01811    1.17930
  1 Pt   -0.00014   -0.00209   -0.39055
  2 Pt   -0.00003   -0.01907   -0.44233
  3 O    -1.68170    0.00038   -0.71835
  4 O     1.68173    0.00038   -0.71839
  5 O     0.00011   -0.04195   -1.39842
  6 O    -0.00004    0.00136    1.77997
  7 Pt   -0.00002    0.01676    0.47077
  8 Pt   -0.00008    0.05928    0.96027
  9 O    -1.58335    0.00419    0.05736
 10 O     1.58323    0.00433    0.05742
 11 O     0.00013    0.01538   -0.61909
 12 O    -0.00052   -0.32541   -0.12532
 13 Pt   -0.00048    0.42580   -0.28651
 14 Pt    0.00074   -0.02173    0.01900
 15 O     0.00367    0.00094    0.01388
 16 O    -0.00207   -0.00051    0.01198
 17 O     0.02227    0.19306   -1.17251
 18 O     0.00075   -0.00885    0.02700
 19 Pt    0.00060    0.00532    0.06340
 20 Pt   -0.00831   -0.58547    0.13729
 21 O    -0.34337    0.55150    0.36704
 22 O     0.34548    0.55090    0.36599
 23 O    -0.00003    0.02260    0.01169
 24 O     0.00002   -0.00085    1.15434
 25 Pt   -0.00016    0.02746   -0.39184
 26 Pt    0.00001   -0.00109   -0.43520
 27 O    -1.68998    0.01325   -0.71790
 28 O     1.69001    0.01326   -0.71795
 29 O     0.00012    0.03543   -1.40045
 30 O    -0.00003   -0.00096    1.83154
 31 Pt   -0.00003    0.01122    0.54046
 32 Pt    0.00017   -0.11830    0.67694
 33 O    -1.60227   -0.01999    0.04506
 34 O     1.60212   -0.02013    0.04509
 35 O     0.00025   -0.01333   -0.69074
 36 O    -0.00074    0.26391    0.05586
 37 Pt    0.00007   -0.20617   -0.06593
 38 Pt   -0.00000    0.01459    0.04540
 39 O     0.05160    0.00250   -0.00375
 40 O    -0.05044    0.00408   -0.00546
 41 O     0.00044   -0.19591   -0.45918
 42 O    -0.00156   -0.03753    0.04477
 43 Pt    0.00174   -0.11714   -0.23304
 44 Pt    0.00107    0.07666   -0.93393
 45 O    -0.08327   -0.15238    0.67730
 46 O     0.08422   -0.15502    0.67566
 47 O     0.00120    0.02321    0.10123
 48 O     0.00002    0.01917    1.17492
 49 Pt   -0.00009   -0.02530   -0.39128
 50 Pt    0.00001    0.02047   -0.44217
 51 O    -1.69022   -0.01370   -0.71880
 52 O     1.69027   -0.01371   -0.71881
 53 O     0.00015    0.00663   -1.41523
 54 O    -0.00005   -0.00202    1.79000
 55 Pt    0.00014   -0.02476    0.52827
 56 Pt    0.00006    0.06179    0.80733
 57 O    -1.61104    0.01358    0.07137
 58 O     1.61098    0.01355    0.07109
 59 O     0.00019   -0.01210   -0.59525
 60 O    -0.00024    0.01306   -0.32971
 61 Pt    0.00034   -0.11914   -0.24791
 62 Pt    0.00014   -0.00491    0.00670
 63 O     0.01869   -0.00994    0.01158
 64 O    -0.01867   -0.00985    0.01097
 65 O    -0.00024   -0.02262   -0.01401
 66 O    -0.00090   -0.00032    0.00720
 67 Pt   -0.00017    0.10459   -0.09480
 68 Pt    0.00085   -0.00309   -0.10884
 69 O    -0.05057   -0.14476    0.63024
 70 O     0.04548   -0.14277    0.63007
 71 O     0.00051   -0.02544   -0.00221
 72 N    -0.04744   -0.60827    0.38438
 73 N    -0.02856    0.87354   -0.55786
 74 O    -0.00030   -0.24061    0.20033

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
               OPt OPt   O         
       Pt  PO     O  O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.282326    1.992044   25.757941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277584    2.947370   25.150897    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277905    3.961180   24.505599    ( 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  19:41:55  -3.06   +inf  -418.608121    3      1      
iter:   2  19:46:27  -3.30  -2.84  -419.549324    3      1      
iter:   3  19:50:58  -3.63  -2.11  -418.576342    3      1      
iter:   4  19:55:30  -4.28  -3.52  -418.578115    3      1      
iter:   5  20:00:01  -4.73  -3.93  -418.576198    3      1      
iter:   6  20:04:32  -4.87  -4.00  -418.576544    3      1      
iter:   7  20:09:03  -5.27  -4.10  -418.576516    3      1      
iter:   8  20:13:34  -5.63  -4.39  -418.576424    2      1      
iter:   9  20:18:05  -5.94  -4.26  -418.576878    2      1      
iter:  10  20:22:36  -6.04  -3.83  -418.576647    3      1      
iter:  11  20:27:06  -6.23  -4.54  -418.576248    2      1      
iter:  12  20:31:36  -6.75  -4.65  -418.576500    2      1      
iter:  13  20:36:04  -6.94  -4.85  -418.576427    2      1      
iter:  14  20:40:34  -7.18  -4.97  -418.576444    2      1      
iter:  15  20:45:03  -7.62  -5.18  -418.576436    2      1      

Converged after 15 iterations.

Dipole moment: (-55.904040, -33.103368, 0.064289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.696196
Potential:     -141.846854
External:        +0.000000
XC:            -311.636554
Entropy (-ST):   -1.629799
Local:          +11.025675
--------------------------
Free energy:   -419.391336
Extrapolated:  -418.576436

Fermi level: -6.48321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54822    0.14601
  0   343     -6.54554    0.14466
  0   344     -6.53546    0.13950
  0   345     -6.53408    0.13878

  1   342     -6.45808    0.19445
  1   343     -6.45489    0.19097
  1   344     -6.40470    0.13921
  1   345     -6.36869    0.10728



Forces in eV/Ang:
  0 O    -0.00001   -0.01812    1.17917
  1 Pt   -0.00014   -0.00210   -0.39053
  2 Pt   -0.00003   -0.01907   -0.44208
  3 O    -1.68140    0.00037   -0.71829
  4 O     1.68143    0.00037   -0.71832
  5 O     0.00011   -0.04193   -1.39862
  6 O    -0.00004    0.00139    1.78160
  7 Pt   -0.00002    0.01676    0.47185
  8 Pt   -0.00008    0.05928    0.96107
  9 O    -1.58293    0.00422    0.05844
 10 O     1.58282    0.00436    0.05850
 11 O     0.00013    0.01538   -0.61849
 12 O    -0.00052   -0.32549   -0.12481
 13 Pt   -0.00049    0.42554   -0.28532
 14 Pt    0.00073   -0.02175    0.01968
 15 O     0.00372    0.00098    0.01483
 16 O    -0.00213   -0.00047    0.01293
 17 O     0.02227    0.19298   -1.17037
 18 O     0.00075   -0.00855    0.02715
 19 Pt    0.00060    0.00547    0.06289
 20 Pt   -0.00818   -0.58418    0.13547
 21 O    -0.34377    0.55142    0.36682
 22 O     0.34588    0.55081    0.36576
 23 O     0.00001    0.02228    0.01066
 24 O     0.00002   -0.00083    1.15425
 25 Pt   -0.00016    0.02745   -0.39178
 26 Pt    0.00001   -0.00106   -0.43497
 27 O    -1.68968    0.01327   -0.71783
 28 O     1.68971    0.01327   -0.71788
 29 O     0.00012    0.03543   -1.40063
 30 O    -0.00003   -0.00093    1.83302
 31 Pt   -0.00003    0.01116    0.54146
 32 Pt    0.00017   -0.11832    0.67768
 33 O    -1.60186   -0.02005    0.04611
 34 O     1.60171   -0.02019    0.04614
 35 O     0.00025   -0.01331   -0.69021
 36 O    -0.00074    0.26402    0.05643
 37 Pt    0.00007   -0.20590   -0.06433
 38 Pt   -0.00001    0.01455    0.04628
 39 O     0.05168    0.00243   -0.00266
 40 O    -0.05052    0.00402   -0.00437
 41 O     0.00044   -0.19590   -0.45602
 42 O    -0.00155   -0.03766    0.04488
 43 Pt    0.00164   -0.11718   -0.23360
 44 Pt    0.00107    0.07647   -0.93518
 45 O    -0.08367   -0.15208    0.67571
 46 O     0.08460   -0.15472    0.67410
 47 O     0.00120    0.02359    0.09992
 48 O     0.00002    0.01916    1.17482
 49 Pt   -0.00009   -0.02529   -0.39123
 50 Pt    0.00001    0.02045   -0.44193
 51 O    -1.68993   -0.01371   -0.71872
 52 O     1.68997   -0.01371   -0.71872
 53 O     0.00015    0.00661   -1.41546
 54 O    -0.00005   -0.00207    1.79157
 55 Pt    0.00014   -0.02470    0.52927
 56 Pt    0.00006    0.06180    0.80814
 57 O    -1.61059    0.01361    0.07242
 58 O     1.61053    0.01358    0.07214
 59 O     0.00019   -0.01214   -0.59464
 60 O    -0.00024    0.01302   -0.32915
 61 Pt    0.00035   -0.11914   -0.24636
 62 Pt    0.00013   -0.00484    0.00727
 63 O     0.01885   -0.00992    0.01255
 64 O    -0.01883   -0.00983    0.01193
 65 O    -0.00024   -0.02271   -0.01186
 66 O    -0.00091   -0.00048    0.00729
 67 Pt   -0.00016    0.10440   -0.09510
 68 Pt    0.00086   -0.00332   -0.11003
 69 O    -0.05104   -0.14488    0.62996
 70 O     0.04595   -0.14290    0.62979
 71 O     0.00050   -0.02550   -0.00292
 72 N    -0.04607   -0.69011    0.41318
 73 N    -0.01362    0.97634   -0.63279
 74 O     0.00052   -0.29649    0.22535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
               OPt OPt   O         
       Pt  PO     O  O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt  PO              
        O            O             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.280802    1.993821   25.763140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276495    2.948087   25.152829    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277803    3.959777   24.505880    ( 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  21:15:14  -3.99   +inf  -418.655525    3      1      
iter:   2  21:19:45  -3.02  -2.65  -421.004371    3      1      
iter:   3  21:24:16  -3.37  -1.92  -418.582057    3      1      
iter:   4  21:28:48  -4.05  -3.24  -418.580375    3      1      
iter:   5  21:33:19  -4.62  -3.80  -418.577648    3      1      
iter:   6  21:37:50  -4.97  -3.92  -418.577505    3      1      
iter:   7  21:42:21  -5.41  -4.46  -418.577563    2      1      
iter:   8  21:46:53  -6.00  -4.39  -418.577528    2      1      
iter:   9  21:51:25  -6.46  -4.56  -418.577513    2      1      
iter:  10  21:55:57  -6.72  -4.70  -418.577575    2      1      
iter:  11  22:00:28  -6.54  -4.75  -418.577361    2      1      
iter:  12  22:05:01  -6.99  -4.85  -418.577472    2      1      
iter:  13  22:09:31  -7.32  -5.00  -418.577439    2      1      
iter:  14  22:14:02  -7.83  -5.18  -418.577451    2      1      

Converged after 14 iterations.

Dipole moment: (-55.904088, -33.102177, 0.063566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.649375
Potential:     -141.809593
External:        +0.000000
XC:            -311.629081
Entropy (-ST):   -1.629802
Local:          +11.026749
--------------------------
Free energy:   -419.392352
Extrapolated:  -418.577451

Fermi level: -6.48430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54957    0.14613
  0   343     -6.54677    0.14473
  0   344     -6.53613    0.13927
  0   345     -6.53499    0.13868

  1   342     -6.45902    0.19428
  1   343     -6.45620    0.19120
  1   344     -6.40555    0.13897
  1   345     -6.36978    0.10727



Forces in eV/Ang:
  0 O    -0.00001   -0.01809    1.17984
  1 Pt   -0.00014   -0.00213   -0.39047
  2 Pt   -0.00003   -0.01907   -0.44158
  3 O    -1.68359    0.00036   -0.71789
  4 O     1.68361    0.00036   -0.71793
  5 O     0.00011   -0.04190   -1.39827
  6 O    -0.00004    0.00133    1.77438
  7 Pt   -0.00002    0.01677    0.46885
  8 Pt   -0.00008    0.05919    0.95910
  9 O    -1.58354    0.00417    0.05725
 10 O     1.58342    0.00431    0.05731
 11 O     0.00013    0.01537   -0.61992
 12 O    -0.00052   -0.32579   -0.12608
 13 Pt   -0.00049    0.42557   -0.28814
 14 Pt    0.00074   -0.02177    0.01798
 15 O     0.00393    0.00094    0.01416
 16 O    -0.00233   -0.00051    0.01225
 17 O     0.02228    0.19322   -1.17731
 18 O     0.00072   -0.00885    0.02728
 19 Pt    0.00048    0.00549    0.06236
 20 Pt   -0.00783   -0.58458    0.13913
 21 O    -0.34268    0.55135    0.36674
 22 O     0.34486    0.55061    0.36542
 23 O    -0.00033    0.02183    0.01212
 24 O     0.00002   -0.00084    1.15489
 25 Pt   -0.00016    0.02746   -0.39177
 26 Pt    0.00001   -0.00106   -0.43448
 27 O    -1.69187    0.01326   -0.71746
 28 O     1.69190    0.01327   -0.71750
 29 O     0.00012    0.03542   -1.40031
 30 O    -0.00003   -0.00093    1.82577
 31 Pt   -0.00002    0.01121    0.53861
 32 Pt    0.00017   -0.11831    0.67581
 33 O    -1.60239   -0.02000    0.04495
 34 O     1.60224   -0.02013    0.04499
 35 O     0.00024   -0.01332   -0.69147
 36 O    -0.00074    0.26395    0.05504
 37 Pt    0.00006   -0.20596   -0.06793
 38 Pt    0.00000    0.01461    0.04438
 39 O     0.05204    0.00254   -0.00387
 40 O    -0.05088    0.00413   -0.00559
 41 O     0.00042   -0.19638   -0.46796
 42 O    -0.00153   -0.03759    0.04493
 43 Pt    0.00134   -0.11751   -0.23343
 44 Pt    0.00129    0.07632   -0.93520
 45 O    -0.08270   -0.15215    0.67759
 46 O     0.08375   -0.15472    0.67561
 47 O     0.00100    0.02338    0.10084
 48 O     0.00002    0.01914    1.17548
 49 Pt   -0.00009   -0.02526   -0.39121
 50 Pt    0.00001    0.02043   -0.44143
 51 O    -1.69213   -0.01368   -0.71834
 52 O     1.69218   -0.01369   -0.71834
 53 O     0.00014    0.00659   -1.41512
 54 O    -0.00005   -0.00201    1.78420
 55 Pt    0.00014   -0.02476    0.52633
 56 Pt    0.00006    0.06187    0.80607
 57 O    -1.61117    0.01360    0.07123
 58 O     1.61111    0.01357    0.07095
 59 O     0.00019   -0.01211   -0.59620
 60 O    -0.00024    0.01335   -0.33047
 61 Pt    0.00034   -0.11909   -0.24992
 62 Pt    0.00014   -0.00488    0.00576
 63 O     0.01897   -0.00998    0.01171
 64 O    -0.01895   -0.00989    0.01109
 65 O    -0.00024   -0.02263   -0.01987
 66 O    -0.00090   -0.00028    0.00736
 67 Pt   -0.00022    0.10469   -0.09703
 68 Pt    0.00086   -0.00267   -0.11023
 69 O    -0.05013   -0.14484    0.62907
 70 O     0.04507   -0.14283    0.62881
 71 O     0.00045   -0.02484   -0.00235
 72 N    -0.03995   -0.60566    0.35608
 73 N    -0.00383    0.84977   -0.55835
 74 O    -0.00148   -0.25493    0.19027

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
               OPt OPt   O         
       Pt  PO     O  O             
             O  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt   O              
        O          PtO             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277114    1.998386   25.776456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273837    2.948871   25.158201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277111    3.955507   24.505823    ( 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  22:25:26  -3.26   +inf  -418.600620    3      1      
iter:   2  22:29:57  -3.43  -2.90  -419.324016    3      1      
iter:   3  22:34:29  -3.75  -2.17  -418.579890    3      1      
iter:   4  22:39:02  -4.44  -3.75  -418.580208    3      1      
iter:   5  22:43:33  -4.66  -3.97  -418.577075    3      1      
iter:   6  22:48:04  -4.95  -3.76  -418.578653    3      1      
iter:   7  22:52:37  -5.59  -4.24  -418.578641    2      1      
iter:   8  22:57:10  -6.01  -4.45  -418.578700    2      1      
iter:   9  23:01:42  -6.13  -4.37  -418.578699    2      1      
iter:  10  23:06:14  -6.14  -4.02  -418.578598    2      1      
iter:  11  23:10:44  -6.36  -4.84  -418.578733    2      1      
iter:  12  23:15:14  -6.85  -4.80  -418.578499    2      1      
iter:  13  23:19:44  -7.07  -4.76  -418.578657    2      1      
iter:  14  23:24:14  -7.13  -5.13  -418.578657    2      1      
iter:  15  23:28:44  -7.53  -5.06  -418.578653    2      1      

Converged after 15 iterations.

Dipole moment: (-55.904264, -33.100209, 0.061259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -12112426.843907)

Kinetic:        +24.633128
Potential:     -141.795592
External:        +0.000000
XC:            -311.627271
Entropy (-ST):   -1.629798
Local:          +11.025982
--------------------------
Free energy:   -419.393552
Extrapolated:  -418.578653

Fermi level: -6.48649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.55183    0.14617
  0   343     -6.54903    0.14476
  0   344     -6.53819    0.13921
  0   345     -6.53714    0.13866

  1   342     -6.46114    0.19420
  1   343     -6.45849    0.19131
  1   344     -6.40765    0.13889
  1   345     -6.37197    0.10727



Forces in eV/Ang:
  0 O    -0.00001   -0.01809    1.18011
  1 Pt   -0.00014   -0.00207   -0.39059
  2 Pt   -0.00003   -0.01902   -0.44186
  3 O    -1.68393    0.00040   -0.71797
  4 O     1.68396    0.00040   -0.71800
  5 O     0.00011   -0.04192   -1.39779
  6 O    -0.00004    0.00139    1.77223
  7 Pt   -0.00002    0.01679    0.46833
  8 Pt   -0.00008    0.05918    0.95858
  9 O    -1.58372    0.00420    0.05703
 10 O     1.58360    0.00434    0.05710
 11 O     0.00013    0.01542   -0.61948
 12 O    -0.00053   -0.32607   -0.12544
 13 Pt   -0.00049    0.42549   -0.28886
 14 Pt    0.00074   -0.02176    0.01739
 15 O     0.00392    0.00092    0.01390
 16 O    -0.00233   -0.00053    0.01200
 17 O     0.02235    0.19313   -1.17939
 18 O     0.00074   -0.00894    0.02782
 19 Pt    0.00057    0.00559    0.06111
 20 Pt   -0.00797   -0.58460    0.13505
 21 O    -0.34256    0.55127    0.36598
 22 O     0.34468    0.55060    0.36480
 23 O    -0.00009    0.02179    0.01106
 24 O     0.00002   -0.00086    1.15516
 25 Pt   -0.00016    0.02746   -0.39188
 26 Pt    0.00001   -0.00113   -0.43476
 27 O    -1.69222    0.01326   -0.71751
 28 O     1.69225    0.01327   -0.71756
 29 O     0.00012    0.03544   -1.39985
 30 O    -0.00003   -0.00099    1.82373
 31 Pt   -0.00002    0.01122    0.53805
 32 Pt    0.00017   -0.11836    0.67522
 33 O    -1.60258   -0.01998    0.04475
 34 O     1.60243   -0.02012    0.04479
 35 O     0.00024   -0.01338   -0.69106
 36 O    -0.00075    0.26392    0.05574
 37 Pt    0.00007   -0.20554   -0.06881
 38 Pt    0.00000    0.01465    0.04383
 39 O     0.05208    0.00257   -0.00428
 40 O    -0.05092    0.00416   -0.00601
 41 O     0.00044   -0.19659   -0.47294
 42 O    -0.00153   -0.03758    0.04549
 43 Pt    0.00145   -0.11765   -0.23414
 44 Pt    0.00115    0.07711   -0.93763
 45 O    -0.08261   -0.15208    0.67687
 46 O     0.08358   -0.15469    0.67512
 47 O     0.00107    0.02370    0.10086
 48 O     0.00002    0.01916    1.17573
 49 Pt   -0.00009   -0.02533   -0.39132
 50 Pt    0.00001    0.02046   -0.44169
 51 O    -1.69245   -0.01372   -0.71842
 52 O     1.69250   -0.01373   -0.71842
 53 O     0.00015    0.00659   -1.41463
 54 O    -0.00005   -0.00201    1.78237
 55 Pt    0.00014   -0.02479    0.52582
 56 Pt    0.00006    0.06194    0.80556
 57 O    -1.61136    0.01356    0.07103
 58 O     1.61130    0.01353    0.07075
 59 O     0.00019   -0.01210   -0.59568
 60 O    -0.00026    0.01366   -0.33004
 61 Pt    0.00035   -0.11945   -0.25076
 62 Pt    0.00014   -0.00492    0.00524
 63 O     0.01891   -0.00999    0.01143
 64 O    -0.01889   -0.00990    0.01081
 65 O    -0.00023   -0.02261   -0.02257
 66 O    -0.00090   -0.00021    0.00792
 67 Pt   -0.00017    0.10464   -0.09754
 68 Pt    0.00084   -0.00263   -0.11204
 69 O    -0.05001   -0.14493    0.62893
 70 O     0.04494   -0.14294    0.62872
 71 O     0.00048   -0.02521   -0.00258
 72 N    -0.02313   -0.48633    0.29140
 73 N     0.02397    0.65045   -0.42970
 74 O    -0.00331   -0.17218    0.13190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   NO                
                     Pt            
          O Pt   O     O           
             O     Pt              
        O            O             
         PtO PO      O             
               OPt OPt   O         
       Pt   O     O  O             
           PtO  O                  
             O    Pt PtO           
        Pt OPt  O      O           
          O  O Pt   O              
        O          PtO             
         PtO PO      O             
               OPt OPt  O          
       Pt  PO      O O             
                O                  
             O    Pt  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      3.251751    1.652890   16.590018    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.251796   -0.011237   17.817274    ( 0.0000,  0.0000,  0.0000)
  14 Pt    -0.000092    1.635019   17.855284    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236315   -0.004214   17.862489    ( 0.0000,  0.0000,  0.0000)
  16 O      5.267413   -0.004354   17.862144    ( 0.0000,  0.0000,  0.0000)
  17 O      3.256438    1.612458   19.108059    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000146    1.620351   19.870103    ( 0.0000,  0.0000,  0.0000)
  19 Pt    -0.000097   -0.013813   21.126018    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.251881    1.641449   21.105003    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486419   -0.033796   21.308547    ( 0.0000,  0.0000,  0.0000)
  22 O      2.017007   -0.033592   21.308057    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000009    1.652623   22.320625    ( 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      3.251659    4.890152   16.568547    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.251834    3.282879   17.840658    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.000006    4.908650   17.851562    ( 0.0000,  0.0000,  0.0000)
  39 O      1.234351    3.273960   17.833773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269338    3.274020   17.833552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.251988    4.943810   19.070394    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000540    4.920840   19.862033    ( 0.0000,  0.0000,  0.0000)
  43 Pt    -0.000080    3.274258   21.096253    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.251794    4.919228   21.180115    ( 0.0000,  0.0000,  0.0000)
  45 O      4.485594    3.297056   20.917353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.017982    3.296951   20.916987    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000064    4.889874   22.313979    ( 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      3.251613    8.177304   16.576838    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.251791    6.538314   17.808767    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.000020    8.177349   17.853884    ( 0.0000,  0.0000,  0.0000)
  63 O      1.236206    6.542116   17.841440    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267397    6.542134   17.841335    ( 0.0000,  0.0000,  0.0000)
  65 O      3.251869    8.172287   19.039745    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000416    8.174408   19.880670    ( 0.0000,  0.0000,  0.0000)
  67 Pt    -0.000034    6.540758   21.121736    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.251797    8.177175   21.102506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.487524    6.553216   21.223072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016107    6.553107   21.221241    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000044    8.168149   22.340818    ( 0.0000,  0.0000,  0.0000)
  72 N      3.270036    2.007305   25.802210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.268738    2.950485   25.168571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.275753    3.947322   24.505682    ( 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  23:44:49  -2.69   +inf  -418.659590    2      1      
iter:   2  23:49:20  -2.88  -2.63  -421.052687    3      1      
iter:   3  23:53:51  -3.27  -1.92  -418.591867    3      1      
iter:   4  23:58:22  -3.84  -3.15  -418.585135    3      1      
iter:   5  00:02:53  -4.07  -3.66  -418.578703    3      1      
iter:   6  00:07:24  -4.35  -3.45  -418.580933    3      1      
iter:   7  00:11:56  -4.98  -3.89  -418.580557    3      1      
iter:   8  00:16:28  -5.40  -4.05  -418.580809    2      1      
iter:   9  00:20:59  -5.56  -4.14  -418.580902    2      1      
iter:  10  00:25:32  -5.72  -3.76  -418.580194    3      1      
iter:  11  00:30:04  -5.57  -4.17  -418.580694    2      1      
iter:  12  00:34:36  -5.94  -4.50  -418.580460    2      1      
iter:  13  00:39:08  -6.46  -4.57  -418.580588    2      1      
