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

User:   hao@node493.cluster
Date:   Mon Jan 17 08:02:34 2022
Arch:   x86_64
Pid:    27434
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Pt as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -12114469.823091

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

Densities:
  Coarse grid: 36*56*184 grid
  Fine grid: 72*112*368 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*112*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 93.30 MiB
  Calculator: 914.00 MiB
    Density: 22.19 MiB
      Arrays: 4.49 MiB
      Localized functions: 16.01 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 3.95 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.01 MiB
    Wavefunctions: 887.86 MiB
      Arrays psit_nG: 712.29 MiB
      Eigensolver: 171.21 MiB
      Projections: 2.22 MiB
      Projectors: 2.14 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                   N              
                  N               
                  O O             
            O                     
          O         Pt            
           Pt   O     O           
        O   O     Pt              
         Pt   O     O             
          O Pt  Pt                
       Pt   O O   OPt   O         
          Pt    O   O             
            O    Pt   O           
        PtO       O Pt            
          OPt  Pt   O O           
        O   O     Pt              
         Pt   O     O             
          O Pt  PtO               
       Pt   O O   OPt   O         
          Pt    O   O             
            O    Pt   O           
        Pt        O               
          O    Pt   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253164    6.489106   25.652834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249606    5.651097   24.885885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240885    4.762540   24.079546    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278750    8.206172   23.026852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:35  +0.89   +inf  -550.706526    3      1      
iter:   2  08:13:16  -0.12  -1.04  -507.479261    36     1      
iter:   3  08:17:56  +0.12  -1.11  -713.725580    3      1      
iter:   4  08:22:36  -0.26  -0.96  -440.842448    36     1      
iter:   5  08:27:16  -0.43  -1.37  -434.247620    34     1      
iter:   6  08:31:56  -1.37  -1.39  -432.886660    4      1      
iter:   7  08:36:35  -1.72  -1.41  -428.404804    4      1      
iter:   8  08:41:17  -1.82  -1.47  -427.323592    4      1      
iter:   9  08:45:58  -1.92  -1.48  -427.079395    36     1      
iter:  10  08:50:39  -2.22  -1.52  -425.173834    4      1      
iter:  11  08:55:20  -1.90  -1.55  -424.593594    4      1      
iter:  12  08:59:59  -1.93  -1.65  -424.324244    3      1      
iter:  13  09:04:39  -2.20  -1.73  -423.909194    4      1      
iter:  14  09:09:19  -2.11  -1.84  -426.553555    4      1      
iter:  15  09:13:59  -2.58  -1.79  -424.107719    4      1      
iter:  16  09:18:38  -2.25  -2.00  -424.684726    4      1      
iter:  17  09:23:19  -2.29  -2.02  -424.349070    4      1      
iter:  18  09:27:59  -2.43  -2.08  -423.646526    4      1      
iter:  19  09:32:39  -2.81  -2.43  -423.806419    4      1      
iter:  20  09:37:19  -2.92  -2.28  -423.541154    4      1      
iter:  21  09:41:59  -2.99  -2.54  -423.524947    3      1      
iter:  22  09:46:40  -3.33  -2.63  -423.507777    3      1      
iter:  23  09:51:20  -4.10  -2.75  -423.533041    3      1      
iter:  24  09:55:59  -4.14  -2.62  -423.521725    3      1      
iter:  25  10:00:40  -3.95  -2.72  -423.564407    3      1      
iter:  26  10:05:20  -3.83  -2.61  -423.512025    3      1      
iter:  27  10:10:00  -3.92  -2.96  -423.509709    3      1      
iter:  28  10:14:40  -3.89  -3.22  -423.505472    2      1      
iter:  29  10:19:21  -4.49  -3.37  -423.504796    3      1      
iter:  30  10:24:01  -4.87  -3.23  -423.507344    3      1      
iter:  31  10:28:42  -5.10  -3.43  -423.505242    3      1      
iter:  32  10:33:22  -5.40  -3.48  -423.505726    2      1      
iter:  33  10:38:03  -5.18  -3.53  -423.506123    2      1      
iter:  34  10:42:43  -5.45  -3.50  -423.506468    3      1      
iter:  35  10:47:24  -5.27  -3.53  -423.508363    3      1      
iter:  36  10:52:04  -5.59  -3.56  -423.506711    3      1      
iter:  37  10:56:44  -5.58  -3.67  -423.507215    2      1      
iter:  38  11:01:25  -5.82  -3.58  -423.505440    3      1      
iter:  39  11:06:04  -6.25  -3.65  -423.505652    2      1      
iter:  40  11:10:46  -6.16  -3.67  -423.506381    3      1      
iter:  41  11:15:25  -5.67  -3.62  -423.505337    3      1      
iter:  42  11:20:05  -5.52  -3.66  -423.508666    2      1      
iter:  43  11:24:45  -5.72  -3.41  -423.506975    2      1      
iter:  44  11:29:26  -5.64  -3.88  -423.505825    3      1      
iter:  45  11:34:05  -6.14  -4.08  -423.506471    3      1      
iter:  46  11:38:45  -6.25  -3.80  -423.506275    3      1      
iter:  47  11:43:24  -6.72  -4.21  -423.506303    2      1      
iter:  48  11:48:03  -6.47  -4.22  -423.506243    2      1      
iter:  49  11:52:41  -6.74  -4.42  -423.506371    2      1      
iter:  50  11:57:19  -6.89  -4.34  -423.506220    2      1      
iter:  51  12:01:56  -7.45  -4.46  -423.506338    2      1      

Converged after 51 iterations.

Dipole moment: (-57.410272, -45.889471, -0.195452) |e|*Ang

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

Kinetic:        +14.475745
Potential:     -135.158254
External:        +0.000000
XC:            -313.592582
Entropy (-ST):   -1.715316
Local:          +11.626411
--------------------------
Free energy:   -424.363996
Extrapolated:  -423.506338

Fermi level: -6.70241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.75887    0.14167
  0   346     -6.75525    0.13980
  0   347     -6.71098    0.11587
  0   348     -6.68180    0.09970

  1   345     -6.70742    0.22779
  1   346     -6.63960    0.15464
  1   347     -6.61510    0.13093
  1   348     -6.57894    0.10016



Forces in eV/Ang:
  0 O    -0.00002   -0.02026    1.18236
  1 Pt   -0.00088   -0.03662   -0.39344
  2 Pt   -0.00043   -0.01859   -0.44065
  3 O    -1.68394    0.00101   -0.71688
  4 O     1.68394    0.00101   -0.71709
  5 O    -0.00309    0.01537   -1.37618
  6 O     0.00041   -0.00258    1.76995
  7 Pt   -0.00052   -0.00536    0.48110
  8 Pt    0.00401   -0.14890    0.69399
  9 O    -1.57107   -0.00568    0.02644
 10 O     1.57198   -0.00092    0.03083
 11 O     0.00533    0.07640   -0.44449
 12 O     0.00683    0.05171    0.02988
 13 Pt   -0.00021   -0.01609    0.00080
 14 Pt    0.00480    0.00984   -0.01422
 15 O     0.00638   -0.00547   -0.00284
 16 O    -0.00636   -0.00595   -0.00396
 17 O     0.00233   -0.00675   -0.00481
 18 O     0.00079    0.01084   -0.00636
 19 Pt   -0.00687   -0.00285    0.01035
 20 Pt    0.00188    0.02676    0.01509
 21 O     0.02509    0.01474   -0.00648
 22 O    -0.01121   -0.00496    0.02485
 23 O    -0.00020   -0.00936   -0.00722
 24 O     0.00014    0.00108    1.16161
 25 Pt   -0.00071    0.01882   -0.40705
 26 Pt   -0.00006   -0.00154   -0.43953
 27 O    -1.68895    0.01401   -0.71722
 28 O     1.68889    0.01400   -0.71735
 29 O     0.00063   -0.04912   -1.35160
 30 O     0.00002    0.00709    1.82964
 31 Pt    0.00092    0.01260    0.51080
 32 Pt    0.00341    0.17122    0.67358
 33 O    -1.61054   -0.01126    0.10636
 34 O     1.61153   -0.01720    0.11053
 35 O    -0.00133   -0.01690   -0.42917
 36 O     0.00093   -0.01656   -0.00477
 37 Pt    0.00361   -0.07474   -0.01989
 38 Pt    0.00428   -0.00970   -0.00480
 39 O    -0.00505   -0.00786    0.00294
 40 O     0.00683   -0.00681   -0.00671
 41 O    -0.00537   -0.00679    0.16200
 42 O     0.00190    0.01077   -0.01171
 43 Pt    0.00097   -0.02421   -0.04247
 44 Pt    0.00923    0.01477   -0.06576
 45 O     0.02161   -0.05551   -0.02233
 46 O    -0.02927   -0.05387   -0.01339
 47 O    -0.00665    0.03184    0.00042
 48 O     0.00002    0.01828    1.17325
 49 Pt   -0.00028    0.01994   -0.39607
 50 Pt   -0.00012    0.01889   -0.43621
 51 O    -1.69248   -0.01491   -0.71621
 52 O     1.69244   -0.01487   -0.71603
 53 O     0.00010    0.02761   -1.44895
 54 O    -0.00018    0.00188    1.75874
 55 Pt    0.00510   -0.02165    0.53052
 56 Pt    0.00303   -0.00850    0.73925
 57 O    -1.60592    0.01808    0.05097
 58 O     1.60538    0.01864    0.04693
 59 O    -0.00519   -0.01675   -0.58122
 60 O    -0.00024   -0.02083    0.00471
 61 Pt    0.00114    0.07552    0.01023
 62 Pt    0.00217   -0.02012    0.02979
 63 O     0.00123   -0.00304   -0.01001
 64 O    -0.00385   -0.00759   -0.00546
 65 O    -0.00816   -0.02322   -0.01307
 66 O    -0.01745    0.01683    0.00051
 67 Pt   -0.00313   -0.03688   -0.03837
 68 Pt    0.01789    0.06448   -0.24071
 69 O     0.01744    0.00456   -0.03529
 70 O    -0.00369    0.01806    0.01113
 71 O     0.00515    0.00584   -0.00449
 72 N     0.00879    0.02261    0.09071
 73 N    -0.00763   -0.04466    0.04092
 74 O    -0.00463   -0.00473    0.07232
 75 O    -0.01357    0.04523    0.11486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253152    6.489901   25.653226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249353    5.650678   24.886060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240807    4.762636   24.080142    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278553    8.206808   23.028689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:36  -4.61   +inf  -423.529432    3      1      
iter:   2  12:17:15  -3.53  -2.90  -424.389765    4      1      
iter:   3  12:21:55  -3.87  -2.12  -423.542224    3      1      
iter:   4  12:26:34  -3.99  -2.91  -423.506486    3      1      
iter:   5  12:31:13  -4.77  -3.89  -423.507072    2      1      
iter:   6  12:35:52  -5.25  -4.22  -423.506997    3      1      
iter:   7  12:40:33  -5.89  -4.21  -423.506531    2      1      
iter:   8  12:45:12  -6.28  -4.63  -423.506771    2      1      
iter:   9  12:49:51  -6.57  -4.48  -423.506493    2      1      
iter:  10  12:54:30  -7.27  -4.56  -423.506679    2      1      
iter:  11  12:59:10  -7.25  -4.60  -423.506485    2      1      
iter:  12  13:03:48  -6.93  -4.87  -423.506572    2      1      
iter:  13  13:08:25  -7.09  -4.78  -423.506460    2      1      
iter:  14  13:13:03  -7.89  -5.02  -423.506447    2      1      

Converged after 14 iterations.

Dipole moment: (-57.410175, -45.891439, -0.197814) |e|*Ang

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

Kinetic:        +13.908267
Potential:     -134.538620
External:        +0.000000
XC:            -313.597921
Entropy (-ST):   -1.715626
Local:          +11.579640
--------------------------
Free energy:   -424.364260
Extrapolated:  -423.506447

Fermi level: -6.70396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76045    0.14169
  0   346     -6.75682    0.13981
  0   347     -6.71256    0.11589
  0   348     -6.68344    0.09975

  1   345     -6.70903    0.22786
  1   346     -6.64117    0.15467
  1   347     -6.61670    0.13099
  1   348     -6.58056    0.10022



Forces in eV/Ang:
  0 O    -0.00002   -0.02024    1.18343
  1 Pt   -0.00089   -0.03664   -0.39027
  2 Pt   -0.00043   -0.01861   -0.43930
  3 O    -1.68295    0.00101   -0.71593
  4 O     1.68295    0.00101   -0.71614
  5 O    -0.00308    0.01537   -1.37407
  6 O     0.00040   -0.00264    1.77256
  7 Pt   -0.00052   -0.00539    0.48272
  8 Pt    0.00401   -0.14892    0.69522
  9 O    -1.57139   -0.00565    0.02728
 10 O     1.57229   -0.00090    0.03166
 11 O     0.00532    0.07639   -0.44392
 12 O     0.00675    0.05189    0.03159
 13 Pt   -0.00028   -0.01583    0.00150
 14 Pt    0.00482    0.00976   -0.01395
 15 O     0.00517   -0.00546   -0.00224
 16 O    -0.00516   -0.00596   -0.00338
 17 O     0.00236   -0.00676   -0.00785
 18 O     0.00075    0.01081   -0.00586
 19 Pt   -0.00684   -0.00346    0.01070
 20 Pt    0.00182    0.02666    0.01439
 21 O     0.02479    0.01483   -0.00606
 22 O    -0.01107   -0.00443    0.02461
 23 O    -0.00019   -0.00853   -0.00900
 24 O     0.00014    0.00109    1.16270
 25 Pt   -0.00071    0.01880   -0.40390
 26 Pt   -0.00006   -0.00153   -0.43818
 27 O    -1.68798    0.01399   -0.71628
 28 O     1.68792    0.01399   -0.71642
 29 O     0.00062   -0.04907   -1.34951
 30 O     0.00002    0.00714    1.83226
 31 Pt    0.00092    0.01260    0.51253
 32 Pt    0.00342    0.17118    0.67476
 33 O    -1.61088   -0.01128    0.10714
 34 O     1.61187   -0.01722    0.11130
 35 O    -0.00131   -0.01690   -0.42862
 36 O     0.00096   -0.01674   -0.00343
 37 Pt    0.00360   -0.07448   -0.01903
 38 Pt    0.00427   -0.00957   -0.00455
 39 O    -0.00632   -0.00789    0.00288
 40 O     0.00810   -0.00683   -0.00674
 41 O    -0.00527   -0.00683    0.15952
 42 O     0.00190    0.01087   -0.01118
 43 Pt    0.00096   -0.02408   -0.04272
 44 Pt    0.00917    0.01452   -0.06523
 45 O     0.02012   -0.05501   -0.02323
 46 O    -0.02776   -0.05339   -0.01430
 47 O    -0.00665    0.03156    0.00016
 48 O     0.00003    0.01826    1.17439
 49 Pt   -0.00028    0.01997   -0.39291
 50 Pt   -0.00012    0.01889   -0.43482
 51 O    -1.69149   -0.01489   -0.71526
 52 O     1.69146   -0.01486   -0.71507
 53 O     0.00010    0.02759   -1.44691
 54 O    -0.00018    0.00189    1.76128
 55 Pt    0.00510   -0.02160    0.53213
 56 Pt    0.00303   -0.00849    0.74051
 57 O    -1.60623    0.01807    0.05177
 58 O     1.60569    0.01863    0.04773
 59 O    -0.00517   -0.01675   -0.58083
 60 O    -0.00024   -0.02117    0.00680
 61 Pt    0.00112    0.07523    0.01087
 62 Pt    0.00216   -0.02021    0.03042
 63 O    -0.00007   -0.00301   -0.00935
 64 O    -0.00253   -0.00755   -0.00492
 65 O    -0.00817   -0.02356   -0.01544
 66 O    -0.01762    0.01673    0.00103
 67 Pt   -0.00312   -0.03628   -0.03687
 68 Pt    0.01861    0.06485   -0.19305
 69 O     0.01671    0.00497   -0.03242
 70 O    -0.00308    0.01804    0.01309
 71 O     0.00507    0.00529   -0.00616
 72 N     0.00636   -0.05893    0.02256
 73 N    -0.00214    0.05721    0.13269
 74 O    -0.00545   -0.02898    0.05526
 75 O    -0.01167    0.03723    0.07257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253095    6.490537   25.653188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248874    5.651128   24.887696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240623    4.762513   24.081235    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278146    8.208101   23.032158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:58  -4.37   +inf  -423.520693    3      1      
iter:   2  13:52:37  -3.84  -3.06  -423.964140    2      1      
iter:   3  13:57:17  -4.29  -2.25  -423.522931    2      1      
iter:   4  14:01:55  -4.38  -2.96  -423.505586    3      1      
iter:   5  14:06:35  -5.16  -3.92  -423.506938    3      1      
iter:   6  14:11:14  -5.73  -4.39  -423.506887    2      1      
iter:   7  14:15:54  -6.29  -4.51  -423.506539    2      1      
iter:   8  14:20:34  -6.38  -4.38  -423.506726    2      1      
iter:   9  14:25:13  -6.56  -4.78  -423.506725    2      1      
iter:  10  14:29:52  -6.63  -4.71  -423.506550    2      1      
iter:  11  14:34:33  -6.71  -4.39  -423.506704    2      1      
iter:  12  14:39:12  -7.34  -5.13  -423.506716    1      1      
iter:  13  14:43:51  -7.86  -5.10  -423.506649    2      1      

Converged after 13 iterations.

Dipole moment: (-57.410259, -45.893435, -0.198840) |e|*Ang

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

Kinetic:        +13.719211
Potential:     -134.371830
External:        +0.000000
XC:            -313.572896
Entropy (-ST):   -1.715792
Local:          +11.576763
--------------------------
Free energy:   -424.364544
Extrapolated:  -423.506649

Fermi level: -6.70446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76101    0.14171
  0   346     -6.75738    0.13984
  0   347     -6.71311    0.11591
  0   348     -6.68408    0.09982

  1   345     -6.70958    0.22790
  1   346     -6.64168    0.15467
  1   347     -6.61729    0.13106
  1   348     -6.58109    0.10023



Forces in eV/Ang:
  0 O    -0.00002   -0.02022    1.18376
  1 Pt   -0.00089   -0.03664   -0.39036
  2 Pt   -0.00043   -0.01861   -0.43869
  3 O    -1.68285    0.00101   -0.71621
  4 O     1.68286    0.00101   -0.71642
  5 O    -0.00309    0.01537   -1.37480
  6 O     0.00040   -0.00263    1.77327
  7 Pt   -0.00051   -0.00537    0.48245
  8 Pt    0.00402   -0.14894    0.69493
  9 O    -1.57133   -0.00562    0.02687
 10 O     1.57222   -0.00087    0.03125
 11 O     0.00532    0.07641   -0.44431
 12 O     0.00678    0.05145    0.03069
 13 Pt   -0.00035   -0.01498    0.00208
 14 Pt    0.00482    0.00974   -0.01404
 15 O     0.00518   -0.00540   -0.00241
 16 O    -0.00517   -0.00590   -0.00355
 17 O     0.00228   -0.00647   -0.00686
 18 O     0.00075    0.01069   -0.00515
 19 Pt   -0.00675   -0.00443    0.01136
 20 Pt    0.00175    0.02481    0.01206
 21 O     0.02500    0.01433   -0.00600
 22 O    -0.01168   -0.00411    0.02383
 23 O    -0.00023   -0.00908   -0.01135
 24 O     0.00014    0.00109    1.16300
 25 Pt   -0.00071    0.01881   -0.40398
 26 Pt   -0.00006   -0.00153   -0.43755
 27 O    -1.68789    0.01398   -0.71657
 28 O     1.68783    0.01398   -0.71671
 29 O     0.00062   -0.04904   -1.35017
 30 O     0.00002    0.00714    1.83292
 31 Pt    0.00092    0.01259    0.51229
 32 Pt    0.00342    0.17113    0.67461
 33 O    -1.61082   -0.01128    0.10671
 34 O     1.61181   -0.01722    0.11086
 35 O    -0.00131   -0.01693   -0.42900
 36 O     0.00098   -0.01715   -0.00413
 37 Pt    0.00360   -0.07451   -0.01869
 38 Pt    0.00428   -0.00956   -0.00459
 39 O    -0.00636   -0.00788    0.00285
 40 O     0.00814   -0.00681   -0.00677
 41 O    -0.00535   -0.00691    0.15860
 42 O     0.00188    0.01096   -0.01060
 43 Pt    0.00092   -0.02392   -0.04529
 44 Pt    0.00911    0.01588   -0.06732
 45 O     0.01971   -0.05508   -0.02380
 46 O    -0.02722   -0.05348   -0.01500
 47 O    -0.00673    0.03165   -0.00320
 48 O     0.00003    0.01826    1.17474
 49 Pt   -0.00028    0.01994   -0.39300
 50 Pt   -0.00012    0.01889   -0.43421
 51 O    -1.69140   -0.01488   -0.71554
 52 O     1.69137   -0.01485   -0.71535
 53 O     0.00010    0.02759   -1.44766
 54 O    -0.00018    0.00187    1.76194
 55 Pt    0.00511   -0.02161    0.53187
 56 Pt    0.00303   -0.00853    0.74018
 57 O    -1.60617    0.01804    0.05137
 58 O     1.60563    0.01860    0.04733
 59 O    -0.00518   -0.01675   -0.58120
 60 O    -0.00023   -0.02070    0.00657
 61 Pt    0.00109    0.07495    0.01119
 62 Pt    0.00216   -0.02022    0.03048
 63 O    -0.00001   -0.00305   -0.00945
 64 O    -0.00259   -0.00759   -0.00502
 65 O    -0.00805   -0.02453   -0.01714
 66 O    -0.01763    0.01672    0.00175
 67 Pt   -0.00305   -0.03560   -0.03752
 68 Pt    0.01992    0.06744   -0.09874
 69 O     0.01589    0.00711   -0.03046
 70 O    -0.00260    0.01942    0.01434
 71 O     0.00483    0.00581   -0.00904
 72 N     0.00493    0.02130    0.09595
 73 N     0.00945   -0.02991    0.01799
 74 O    -0.00682   -0.00712    0.08001
 75 O    -0.00577    0.02290   -0.04001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252818    6.494357   25.654434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247957    5.650295   24.888652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240112    4.762811   24.084381    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277306    8.210881   23.037566    ( 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  15:13:57  -3.76   +inf  -423.525743    3      1      
iter:   2  15:18:36  -3.54  -2.93  -424.185740    3      1      
iter:   3  15:23:15  -3.54  -2.20  -423.630973    3      1      
iter:   4  15:27:54  -4.13  -2.53  -423.509107    3      1      
iter:   5  15:32:33  -5.02  -3.40  -423.508681    3      1      
iter:   6  15:37:12  -5.00  -3.75  -423.504028    3      1      
iter:   7  15:41:51  -5.21  -3.75  -423.507009    3      1      
iter:   8  15:46:31  -5.71  -3.77  -423.507946    2      1      
iter:   9  15:51:10  -6.03  -3.64  -423.505997    2      1      
iter:  10  15:55:49  -6.18  -4.14  -423.505718    2      1      
iter:  11  16:00:29  -6.05  -4.26  -423.505945    3      1      
iter:  12  16:05:08  -6.09  -4.38  -423.505557    3      1      
iter:  13  16:09:47  -5.98  -4.58  -423.505642    2      1      
iter:  14  16:14:26  -6.20  -4.65  -423.505467    2      1      
iter:  15  16:19:05  -6.88  -4.62  -423.505551    2      1      
iter:  16  16:23:44  -7.41  -4.88  -423.505501    2      1      

Converged after 16 iterations.

Dipole moment: (-57.410363, -45.899547, -0.205342) |e|*Ang

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

Kinetic:        +12.930173
Potential:     -133.715523
External:        +0.000000
XC:            -313.443621
Entropy (-ST):   -1.716075
Local:          +11.581508
--------------------------
Free energy:   -424.363539
Extrapolated:  -423.505501

Fermi level: -6.71076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76699    0.14155
  0   346     -6.76335    0.13968
  0   347     -6.71965    0.11605
  0   348     -6.69097    0.10015

  1   345     -6.71592    0.22796
  1   346     -6.64781    0.15451
  1   347     -6.62362    0.13110
  1   348     -6.58739    0.10024



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18361
  1 Pt   -0.00089   -0.03663   -0.39100
  2 Pt   -0.00043   -0.01859   -0.43931
  3 O    -1.68433    0.00101   -0.71579
  4 O     1.68433    0.00101   -0.71601
  5 O    -0.00308    0.01544   -1.37423
  6 O     0.00040   -0.00261    1.76753
  7 Pt   -0.00051   -0.00540    0.48060
  8 Pt    0.00403   -0.14906    0.69387
  9 O    -1.57140   -0.00566    0.02641
 10 O     1.57229   -0.00091    0.03078
 11 O     0.00533    0.07643   -0.44527
 12 O     0.00680    0.05113    0.02990
 13 Pt   -0.00042   -0.01335    0.00167
 14 Pt    0.00482    0.00969   -0.01485
 15 O     0.00566   -0.00547   -0.00289
 16 O    -0.00565   -0.00598   -0.00401
 17 O     0.00255   -0.00650   -0.01053
 18 O     0.00071    0.01062   -0.00582
 19 Pt   -0.00638   -0.00578    0.01452
 20 Pt    0.00161    0.02206    0.01752
 21 O     0.02601    0.01462   -0.00721
 22 O    -0.01348   -0.00253    0.02132
 23 O    -0.00025   -0.00819   -0.00935
 24 O     0.00014    0.00109    1.16289
 25 Pt   -0.00071    0.01878   -0.40459
 26 Pt   -0.00006   -0.00155   -0.43814
 27 O    -1.68938    0.01397   -0.71617
 28 O     1.68932    0.01397   -0.71630
 29 O     0.00061   -0.04904   -1.34978
 30 O     0.00001    0.00712    1.82717
 31 Pt    0.00092    0.01259    0.51040
 32 Pt    0.00344    0.17100    0.67358
 33 O    -1.61089   -0.01129    0.10625
 34 O     1.61188   -0.01723    0.11039
 35 O    -0.00131   -0.01695   -0.42998
 36 O     0.00100   -0.01747   -0.00575
 37 Pt    0.00360   -0.07309   -0.02008
 38 Pt    0.00429   -0.00948   -0.00540
 39 O    -0.00604   -0.00788    0.00275
 40 O     0.00782   -0.00682   -0.00691
 41 O    -0.00527   -0.00672    0.15346
 42 O     0.00187    0.01089   -0.01113
 43 Pt    0.00089   -0.02384   -0.04252
 44 Pt    0.00896    0.01578   -0.05709
 45 O     0.01947   -0.05405   -0.02111
 46 O    -0.02681   -0.05247   -0.01238
 47 O    -0.00677    0.03148    0.00100
 48 O     0.00003    0.01827    1.17459
 49 Pt   -0.00028    0.01992   -0.39363
 50 Pt   -0.00012    0.01889   -0.43480
 51 O    -1.69288   -0.01488   -0.71514
 52 O     1.69285   -0.01484   -0.71496
 53 O     0.00009    0.02758   -1.44702
 54 O    -0.00019    0.00189    1.75629
 55 Pt    0.00511   -0.02155    0.52999
 56 Pt    0.00303   -0.00850    0.73890
 57 O    -1.60626    0.01808    0.05089
 58 O     1.60571    0.01864    0.04684
 59 O    -0.00516   -0.01677   -0.58200
 60 O    -0.00027   -0.02120    0.00639
 61 Pt    0.00101    0.07303    0.01066
 62 Pt    0.00216   -0.02030    0.02987
 63 O     0.00043   -0.00293   -0.00990
 64 O    -0.00301   -0.00744   -0.00541
 65 O    -0.00790   -0.02627   -0.01974
 66 O    -0.01770    0.01679    0.00128
 67 Pt   -0.00271   -0.03423   -0.03288
 68 Pt    0.02099    0.07134    0.03055
 69 O     0.01504    0.00930   -0.02508
 70 O    -0.00242    0.02037    0.01839
 71 O     0.00483    0.00521   -0.00765
 72 N     0.00035   -0.30988   -0.17044
 73 N     0.02610    0.34221    0.34497
 74 O    -0.00930   -0.10811   -0.00351
 75 O     0.00290    0.00134   -0.16504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252483    6.494741   25.653050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247286    5.653333   24.892940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.239559    4.762034   24.086777    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276582    8.213386   23.041133    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:49:10  -3.65   +inf  -423.743908    3      1      
iter:   2  16:53:50  -2.52  -2.40  -430.933014    3      1      
iter:   3  16:58:29  -2.81  -1.74  -423.574909    4      1      
iter:   4  17:03:08  -3.60  -2.65  -423.553905    3      1      
iter:   5  17:07:47  -4.01  -2.77  -423.509317    3      1      
iter:   6  17:12:26  -4.24  -3.12  -423.507204    3      1      
iter:   7  17:17:05  -5.04  -3.73  -423.506215    3      1      
iter:   8  17:21:45  -4.97  -3.44  -423.505438    3      1      
iter:   9  17:26:23  -5.25  -4.04  -423.505989    3      1      
iter:  10  17:31:03  -5.77  -3.78  -423.505395    2      1      
iter:  11  17:35:42  -6.06  -3.81  -423.504609    3      1      
iter:  12  17:40:21  -5.98  -3.95  -423.505924    2      1      
iter:  13  17:45:00  -5.82  -4.13  -423.505722    3      1      
iter:  14  17:49:39  -5.73  -4.10  -423.505168    3      1      
iter:  15  17:54:18  -6.30  -4.63  -423.505351    2      1      
iter:  16  17:58:58  -6.53  -4.37  -423.505176    2      1      
iter:  17  18:03:37  -7.01  -4.79  -423.505133    2      1      
iter:  18  18:08:15  -7.02  -4.73  -423.504998    2      1      
iter:  19  18:12:52  -7.11  -4.47  -423.505179    2      1      
iter:  20  18:17:29  -7.45  -4.96  -423.505082    2      1      

Converged after 20 iterations.

Dipole moment: (-57.410305, -45.898367, -0.201506) |e|*Ang

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

Kinetic:        +13.023388
Potential:     -133.770766
External:        +0.000000
XC:            -313.479516
Entropy (-ST):   -1.716106
Local:          +11.579864
--------------------------
Free energy:   -424.363135
Extrapolated:  -423.505082

Fermi level: -6.70669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76330    0.14175
  0   346     -6.75971    0.13990
  0   347     -6.71533    0.11591
  0   348     -6.68676    0.10008

  1   345     -6.71194    0.22805
  1   346     -6.64390    0.15466
  1   347     -6.61971    0.13125
  1   348     -6.58333    0.10024



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18336
  1 Pt   -0.00090   -0.03663   -0.39074
  2 Pt   -0.00043   -0.01861   -0.43924
  3 O    -1.68276    0.00101   -0.71630
  4 O     1.68277    0.00101   -0.71652
  5 O    -0.00310    0.01540   -1.37492
  6 O     0.00041   -0.00261    1.77412
  7 Pt   -0.00050   -0.00537    0.48247
  8 Pt    0.00403   -0.14907    0.69492
  9 O    -1.57123   -0.00563    0.02663
 10 O     1.57211   -0.00088    0.03100
 11 O     0.00533    0.07644   -0.44504
 12 O     0.00683    0.05110    0.02938
 13 Pt   -0.00047   -0.01223    0.00406
 14 Pt    0.00482    0.00957   -0.01378
 15 O     0.00542   -0.00542   -0.00281
 16 O    -0.00540   -0.00592   -0.00393
 17 O     0.00221   -0.00650   -0.00623
 18 O     0.00072    0.01050   -0.00594
 19 Pt   -0.00595   -0.00656    0.01700
 20 Pt    0.00152    0.01926    0.01824
 21 O     0.02464    0.01270   -0.00822
 22 O    -0.01285   -0.00358    0.02012
 23 O    -0.00026   -0.00905   -0.01010
 24 O     0.00014    0.00110    1.16260
 25 Pt   -0.00071    0.01881   -0.40433
 26 Pt   -0.00006   -0.00152   -0.43805
 27 O    -1.68780    0.01397   -0.71668
 28 O     1.68774    0.01397   -0.71681
 29 O     0.00061   -0.04897   -1.35045
 30 O     0.00001    0.00713    1.83373
 31 Pt    0.00092    0.01261    0.51233
 32 Pt    0.00344    0.17091    0.67504
 33 O    -1.61072   -0.01129    0.10642
 34 O     1.61170   -0.01723    0.11055
 35 O    -0.00131   -0.01694   -0.42976
 36 O     0.00103   -0.01826   -0.00634
 37 Pt    0.00360   -0.07381   -0.01904
 38 Pt    0.00429   -0.00943   -0.00441
 39 O    -0.00645   -0.00787    0.00237
 40 O     0.00823   -0.00682   -0.00726
 41 O    -0.00526   -0.00667    0.15652
 42 O     0.00184    0.01079   -0.01153
 43 Pt    0.00091   -0.02341   -0.04208
 44 Pt    0.00871    0.01740   -0.05936
 45 O     0.01831   -0.05428   -0.02160
 46 O    -0.02547   -0.05268   -0.01291
 47 O    -0.00677    0.03209   -0.00194
 48 O     0.00003    0.01828    1.17438
 49 Pt   -0.00029    0.01985   -0.39339
 50 Pt   -0.00012    0.01890   -0.43474
 51 O    -1.69132   -0.01488   -0.71564
 52 O     1.69129   -0.01485   -0.71547
 53 O     0.00009    0.02761   -1.44780
 54 O    -0.00018    0.00187    1.76276
 55 Pt    0.00512   -0.02158    0.53186
 56 Pt    0.00303   -0.00858    0.74007
 57 O    -1.60609    0.01804    0.05112
 58 O     1.60553    0.01861    0.04707
 59 O    -0.00518   -0.01678   -0.58185
 60 O    -0.00025   -0.02091    0.00672
 61 Pt    0.00104    0.07377    0.01252
 62 Pt    0.00219   -0.02029    0.03144
 63 O     0.00028   -0.00295   -0.00980
 64 O    -0.00286   -0.00746   -0.00534
 65 O    -0.00753   -0.02830   -0.02070
 66 O    -0.01758    0.01690    0.00094
 67 Pt   -0.00216   -0.03437   -0.03228
 68 Pt    0.02102    0.07764    0.11591
 69 O     0.01223    0.01429   -0.02460
 70 O    -0.00040    0.02447    0.01854
 71 O     0.00489    0.00583   -0.00814
 72 N     0.00281    0.16860    0.27183
 73 N     0.02594   -0.29246   -0.28687
 74 O    -0.01286    0.07458    0.16600
 75 O     0.00553   -0.00286   -0.26294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251982    6.498551   25.654142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246662    5.651968   24.892000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238897    4.762754   24.090388    ( 0.0000,  0.0000,  0.0000)
  75 O      3.275963    8.215695   23.042505    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:47  -3.79   +inf  -423.518364    3      1      
iter:   2  18:32:28  -3.68  -2.97  -424.090985    3      1      
iter:   3  18:37:08  -3.78  -2.22  -423.529902    3      1      
iter:   4  18:41:48  -4.38  -2.90  -423.511768    3      1      
iter:   5  18:46:28  -4.71  -3.23  -423.505464    3      1      
iter:   6  18:51:08  -4.72  -3.91  -423.505697    3      1      
iter:   7  18:55:47  -5.33  -3.75  -423.505238    2      1      
iter:   8  19:00:27  -5.69  -4.04  -423.504880    2      1      
iter:   9  19:05:06  -5.50  -4.29  -423.505390    3      1      
iter:  10  19:09:45  -5.56  -4.09  -423.504081    2      1      
iter:  11  19:14:24  -5.92  -4.08  -423.504509    2      1      
iter:  12  19:19:03  -6.46  -4.64  -423.504655    2      1      
iter:  13  19:23:44  -6.65  -4.34  -423.504619    2      1      
iter:  14  19:28:23  -6.92  -4.45  -423.504466    2      1      
iter:  15  19:33:02  -7.21  -4.63  -423.504656    2      1      
iter:  16  19:37:41  -7.50  -4.87  -423.504611    1      1      

Converged after 16 iterations.

Dipole moment: (-57.410360, -45.903184, -0.211024) |e|*Ang

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

Kinetic:        +12.678147
Potential:     -133.496309
External:        +0.000000
XC:            -313.413015
Entropy (-ST):   -1.716084
Local:          +11.584608
--------------------------
Free energy:   -424.362653
Extrapolated:  -423.504611

Fermi level: -6.71461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.77132    0.14180
  0   346     -6.76774    0.13995
  0   347     -6.72311    0.11583
  0   348     -6.69492    0.10020

  1   345     -6.71986    0.22805
  1   346     -6.65185    0.15469
  1   347     -6.62768    0.13128
  1   348     -6.59122    0.10022



Forces in eV/Ang:
  0 O    -0.00002   -0.02017    1.18378
  1 Pt   -0.00090   -0.03663   -0.39025
  2 Pt   -0.00043   -0.01861   -0.43862
  3 O    -1.68210    0.00101   -0.71593
  4 O     1.68212    0.00101   -0.71614
  5 O    -0.00310    0.01542   -1.37507
  6 O     0.00041   -0.00268    1.77562
  7 Pt   -0.00050   -0.00529    0.48314
  8 Pt    0.00404   -0.14930    0.69536
  9 O    -1.57109   -0.00562    0.02677
 10 O     1.57196   -0.00087    0.03113
 11 O     0.00533    0.07645   -0.44475
 12 O     0.00683    0.05038    0.02944
 13 Pt   -0.00049   -0.01177    0.00498
 14 Pt    0.00483    0.00984   -0.01278
 15 O     0.00546   -0.00530   -0.00232
 16 O    -0.00545   -0.00581   -0.00343
 17 O     0.00224   -0.00627   -0.00487
 18 O     0.00072    0.01043   -0.00594
 19 Pt   -0.00575   -0.00729    0.01558
 20 Pt    0.00143    0.01836    0.01495
 21 O     0.02455    0.01242   -0.01131
 22 O    -0.01318   -0.00306    0.01622
 23 O    -0.00029   -0.00899   -0.01217
 24 O     0.00014    0.00109    1.16303
 25 Pt   -0.00071    0.01880   -0.40387
 26 Pt   -0.00006   -0.00152   -0.43739
 27 O    -1.68715    0.01397   -0.71631
 28 O     1.68709    0.01397   -0.71645
 29 O     0.00061   -0.04890   -1.35059
 30 O     0.00001    0.00717    1.83520
 31 Pt    0.00092    0.01261    0.51314
 32 Pt    0.00344    0.17085    0.67538
 33 O    -1.61056   -0.01128    0.10658
 34 O     1.61154   -0.01722    0.11071
 35 O    -0.00131   -0.01696   -0.42946
 36 O     0.00104   -0.01893   -0.00645
 37 Pt    0.00356   -0.07203   -0.01770
 38 Pt    0.00429   -0.00966   -0.00330
 39 O    -0.00667   -0.00786    0.00295
 40 O     0.00844   -0.00681   -0.00669
 41 O    -0.00519   -0.00625    0.15359
 42 O     0.00182    0.01083   -0.01149
 43 Pt    0.00088   -0.02356   -0.04453
 44 Pt    0.00861    0.01407   -0.05917
 45 O     0.01749   -0.05315   -0.02326
 46 O    -0.02453   -0.05156   -0.01467
 47 O    -0.00685    0.03146   -0.00239
 48 O     0.00003    0.01828    1.17481
 49 Pt   -0.00029    0.01983   -0.39289
 50 Pt   -0.00012    0.01890   -0.43408
 51 O    -1.69067   -0.01489   -0.71528
 52 O     1.69064   -0.01485   -0.71510
 53 O     0.00009    0.02757   -1.44793
 54 O    -0.00018    0.00188    1.76422
 55 Pt    0.00512   -0.02165    0.53251
 56 Pt    0.00304   -0.00849    0.74035
 57 O    -1.60597    0.01801    0.05125
 58 O     1.60541    0.01859    0.04719
 59 O    -0.00519   -0.01677   -0.58168
 60 O    -0.00026   -0.02051    0.00708
 61 Pt    0.00103    0.07256    0.01370
 62 Pt    0.00219   -0.02039    0.03241
 63 O     0.00037   -0.00304   -0.00917
 64 O    -0.00296   -0.00756   -0.00469
 65 O    -0.00733   -0.02997   -0.02148
 66 O    -0.01758    0.01687    0.00110
 67 Pt   -0.00196   -0.03337   -0.03470
 68 Pt    0.02087    0.08147    0.14707
 69 O     0.01042    0.01651   -0.02354
 70 O     0.00099    0.02584    0.01863
 71 O     0.00472    0.00644   -0.01096
 72 N     0.00397   -0.30670   -0.12883
 73 N     0.03713    0.35632    0.31738
 74 O    -0.01445   -0.17433   -0.06022
 75 O     0.00424   -0.00683   -0.29325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251915    6.497169   25.653367    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247108    5.653044   24.891597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238886    4.762156   24.089340    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276268    8.214805   23.038311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:58:20  -4.21   +inf  -423.526914    3      1      
iter:   2  20:03:00  -3.91  -3.16  -423.612175    3      1      
iter:   3  20:07:40  -3.85  -2.56  -423.669090    3      1      
iter:   4  20:12:19  -4.21  -2.49  -423.511567    3      1      
iter:   5  20:16:59  -4.82  -3.54  -423.506169    3      1      
iter:   6  20:21:40  -5.22  -3.84  -423.505969    2      1      
iter:   7  20:26:19  -5.77  -3.69  -423.506845    2      1      
iter:   8  20:30:59  -5.86  -4.05  -423.506058    3      1      
iter:   9  20:35:40  -6.32  -4.34  -423.506189    2      1      
iter:  10  20:40:21  -6.39  -4.46  -423.506335    2      1      
iter:  11  20:45:01  -6.14  -4.53  -423.506064    3      1      
iter:  12  20:49:42  -6.55  -4.52  -423.506313    2      1      
iter:  13  20:54:22  -6.81  -4.42  -423.506618    2      1      
iter:  14  20:59:03  -7.38  -4.35  -423.506387    2      1      
iter:  15  21:03:46  -7.55  -4.74  -423.506330    2      1      

Converged after 15 iterations.

Dipole moment: (-57.410196, -45.898622, -0.206363) |e|*Ang

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

Kinetic:        +13.085284
Potential:     -133.826588
External:        +0.000000
XC:            -313.486026
Entropy (-ST):   -1.715811
Local:          +11.578905
--------------------------
Free energy:   -424.364236
Extrapolated:  -423.506330

Fermi level: -6.71059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76731    0.14180
  0   346     -6.76373    0.13996
  0   347     -6.71895    0.11575
  0   348     -6.69067    0.10008

  1   345     -6.71578    0.22798
  1   346     -6.64784    0.15470
  1   347     -6.62357    0.13120
  1   348     -6.58720    0.10022



Forces in eV/Ang:
  0 O    -0.00002   -0.02019    1.18380
  1 Pt   -0.00090   -0.03666   -0.39065
  2 Pt   -0.00043   -0.01861   -0.43924
  3 O    -1.68224    0.00101   -0.71627
  4 O     1.68225    0.00102   -0.71649
  5 O    -0.00310    0.01548   -1.37514
  6 O     0.00041   -0.00261    1.77513
  7 Pt   -0.00050   -0.00539    0.48279
  8 Pt    0.00403   -0.14925    0.69488
  9 O    -1.57110   -0.00564    0.02658
 10 O     1.57198   -0.00090    0.03094
 11 O     0.00533    0.07642   -0.44509
 12 O     0.00682    0.05012    0.02961
 13 Pt   -0.00041   -0.01264    0.00403
 14 Pt    0.00483    0.00951   -0.01332
 15 O     0.00536   -0.00552   -0.00262
 16 O    -0.00535   -0.00602   -0.00373
 17 O     0.00223   -0.00673   -0.00501
 18 O     0.00073    0.01047   -0.00604
 19 Pt   -0.00586   -0.00686    0.01462
 20 Pt    0.00151    0.02002    0.01324
 21 O     0.02404    0.01296   -0.01171
 22 O    -0.01232   -0.00327    0.01676
 23 O    -0.00029   -0.00953   -0.01167
 24 O     0.00014    0.00110    1.16303
 25 Pt   -0.00071    0.01881   -0.40424
 26 Pt   -0.00006   -0.00153   -0.43803
 27 O    -1.68728    0.01398   -0.71663
 28 O     1.68723    0.01397   -0.71676
 29 O     0.00061   -0.04897   -1.35059
 30 O     0.00001    0.00712    1.83474
 31 Pt    0.00092    0.01262    0.51256
 32 Pt    0.00343    0.17089    0.67502
 33 O    -1.61059   -0.01129    0.10636
 34 O     1.61158   -0.01723    0.11049
 35 O    -0.00131   -0.01692   -0.42978
 36 O     0.00101   -0.01855   -0.00589
 37 Pt    0.00357   -0.07281   -0.01855
 38 Pt    0.00429   -0.00935   -0.00390
 39 O    -0.00633   -0.00786    0.00263
 40 O     0.00811   -0.00680   -0.00700
 41 O    -0.00532   -0.00587    0.15343
 42 O     0.00182    0.01066   -0.01164
 43 Pt    0.00087   -0.02358   -0.04406
 44 Pt    0.00873    0.01348   -0.06468
 45 O     0.01807   -0.05371   -0.02445
 46 O    -0.02515   -0.05217   -0.01587
 47 O    -0.00690    0.03183   -0.00324
 48 O     0.00003    0.01828    1.17480
 49 Pt   -0.00028    0.01987   -0.39330
 50 Pt   -0.00012    0.01891   -0.43473
 51 O    -1.69080   -0.01489   -0.71561
 52 O     1.69077   -0.01486   -0.71544
 53 O     0.00009    0.02757   -1.44808
 54 O    -0.00018    0.00187    1.76386
 55 Pt    0.00512   -0.02155    0.53218
 56 Pt    0.00304   -0.00851    0.74022
 57 O    -1.60597    0.01804    0.05107
 58 O     1.60541    0.01861    0.04702
 59 O    -0.00518   -0.01678   -0.58192
 60 O    -0.00025   -0.02022    0.00646
 61 Pt    0.00108    0.07398    0.01252
 62 Pt    0.00219   -0.02035    0.03177
 63 O     0.00030   -0.00283   -0.00951
 64 O    -0.00290   -0.00736   -0.00503
 65 O    -0.00734   -0.02948   -0.01980
 66 O    -0.01756    0.01696    0.00100
 67 Pt   -0.00202   -0.03400   -0.03664
 68 Pt    0.01947    0.08046    0.04328
 69 O     0.01057    0.01551   -0.02651
 70 O     0.00109    0.02551    0.01637
 71 O     0.00482    0.00670   -0.00995
 72 N     0.00705   -0.09882    0.03332
 73 N     0.02521    0.10792    0.10716
 74 O    -0.01276   -0.08516    0.01443
 75 O     0.00914   -0.01093   -0.19789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251576    6.496718   25.652239    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247215    5.655643   24.892877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238406    4.760767   24.089583    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276262    8.215226   23.034796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:30:47  -4.06   +inf  -423.517401    3      1      
iter:   2  21:35:28  -4.18  -3.32  -423.539931    3      1      
iter:   3  21:40:08  -4.22  -2.77  -423.565149    3      1      
iter:   4  21:44:47  -4.55  -2.71  -423.509588    3      1      
iter:   5  21:49:27  -4.98  -3.57  -423.505197    3      1      
iter:   6  21:54:06  -5.17  -3.51  -423.505710    3      1      
iter:   7  21:58:45  -5.48  -3.73  -423.506306    2      1      
iter:   8  22:03:23  -5.90  -4.30  -423.505890    2      1      
iter:   9  22:08:03  -6.25  -4.06  -423.505751    2      1      
iter:  10  22:12:42  -6.14  -4.18  -423.506869    2      1      
iter:  11  22:17:22  -6.02  -4.05  -423.506309    3      1      
iter:  12  22:22:01  -6.20  -4.13  -423.506024    2      1      
iter:  13  22:26:39  -6.18  -4.48  -423.506233    2      1      
iter:  14  22:31:18  -6.92  -4.63  -423.506442    2      1      
iter:  15  22:35:55  -6.95  -4.29  -423.506118    2      1      
iter:  16  22:40:32  -7.01  -4.72  -423.506226    2      1      
iter:  17  22:45:08  -7.24  -4.81  -423.506112    2      1      
iter:  18  22:49:45  -7.23  -4.91  -423.506156    2      1      
iter:  19  22:54:22  -8.08  -5.24  -423.506107    2      1      

Converged after 19 iterations.

Dipole moment: (-57.410115, -45.892241, -0.197043) |e|*Ang

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

Kinetic:        +13.553501
Potential:     -134.221671
External:        +0.000000
XC:            -313.558597
Entropy (-ST):   -1.715746
Local:          +11.578533
--------------------------
Free energy:   -424.363980
Extrapolated:  -423.506107

Fermi level: -6.70313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.75966    0.14171
  0   346     -6.75605    0.13985
  0   347     -6.71151    0.11577
  0   348     -6.68319    0.10007

  1   345     -6.70826    0.22793
  1   346     -6.64034    0.15466
  1   347     -6.61599    0.13110
  1   348     -6.57974    0.10023



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18346
  1 Pt   -0.00090   -0.03669   -0.39083
  2 Pt   -0.00043   -0.01861   -0.43953
  3 O    -1.68305    0.00101   -0.71631
  4 O     1.68306    0.00101   -0.71653
  5 O    -0.00309    0.01546   -1.37490
  6 O     0.00040   -0.00264    1.77240
  7 Pt   -0.00050   -0.00537    0.48191
  8 Pt    0.00403   -0.14923    0.69432
  9 O    -1.57126   -0.00564    0.02654
 10 O     1.57215   -0.00090    0.03091
 11 O     0.00533    0.07642   -0.44506
 12 O     0.00681    0.05016    0.03036
 13 Pt   -0.00038   -0.01316    0.00262
 14 Pt    0.00483    0.00965   -0.01423
 15 O     0.00535   -0.00544   -0.00284
 16 O    -0.00534   -0.00594   -0.00395
 17 O     0.00232   -0.00664   -0.00681
 18 O     0.00072    0.01045   -0.00561
 19 Pt   -0.00596   -0.00549    0.01432
 20 Pt    0.00156    0.02127    0.01500
 21 O     0.02536    0.01519   -0.01036
 22 O    -0.01344   -0.00121    0.01791
 23 O    -0.00027   -0.00939   -0.01029
 24 O     0.00014    0.00110    1.16269
 25 Pt   -0.00071    0.01881   -0.40445
 26 Pt   -0.00006   -0.00153   -0.43832
 27 O    -1.68810    0.01397   -0.71668
 28 O     1.68804    0.01397   -0.71682
 29 O     0.00061   -0.04897   -1.35044
 30 O     0.00001    0.00715    1.83199
 31 Pt    0.00092    0.01262    0.51173
 32 Pt    0.00343    0.17088    0.67461
 33 O    -1.61076   -0.01129    0.10638
 34 O     1.61174   -0.01723    0.11051
 35 O    -0.00131   -0.01692   -0.42977
 36 O     0.00103   -0.01833   -0.00546
 37 Pt    0.00360   -0.07338   -0.01961
 38 Pt    0.00429   -0.00951   -0.00485
 39 O    -0.00632   -0.00786    0.00252
 40 O     0.00810   -0.00680   -0.00712
 41 O    -0.00534   -0.00618    0.15416
 42 O     0.00183    0.01066   -0.01123
 43 Pt    0.00088   -0.02332   -0.04248
 44 Pt    0.00876    0.01274   -0.06049
 45 O     0.01879   -0.05392   -0.02339
 46 O    -0.02594   -0.05236   -0.01477
 47 O    -0.00693    0.03222   -0.00210
 48 O     0.00003    0.01829    1.17444
 49 Pt   -0.00028    0.01988   -0.39349
 50 Pt   -0.00012    0.01890   -0.43501
 51 O    -1.69162   -0.01488   -0.71566
 52 O     1.69158   -0.01485   -0.71548
 53 O     0.00009    0.02760   -1.44782
 54 O    -0.00018    0.00188    1.76107
 55 Pt    0.00512   -0.02158    0.53131
 56 Pt    0.00303   -0.00855    0.73980
 57 O    -1.60613    0.01805    0.05104
 58 O     1.60558    0.01862    0.04699
 59 O    -0.00517   -0.01679   -0.58194
 60 O    -0.00026   -0.02059    0.00626
 61 Pt    0.00108    0.07509    0.01077
 62 Pt    0.00219   -0.02033    0.03064
 63 O     0.00028   -0.00290   -0.00976
 64 O    -0.00287   -0.00743   -0.00528
 65 O    -0.00753   -0.02971   -0.01769
 66 O    -0.01761    0.01701    0.00128
 67 Pt   -0.00211   -0.03576   -0.03573
 68 Pt    0.01845    0.07940   -0.04688
 69 O     0.01149    0.01416   -0.02383
 70 O     0.00033    0.02424    0.01878
 71 O     0.00484    0.00624   -0.00742
 72 N     0.01382    0.22716    0.32635
 73 N     0.01331   -0.42509   -0.35977
 74 O    -0.01232    0.11787    0.19091
 75 O     0.00934   -0.01615   -0.09814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250885    6.498719   25.651988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247236    5.656288   24.891493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.237344    4.759926   24.091930    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276258    8.216087   23.029164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:04:38  -3.93   +inf  -423.574857    3      1      
iter:   2  23:09:18  -3.10  -2.74  -425.650835    4      1      
iter:   3  23:13:58  -3.16  -1.96  -423.743374    3      1      
iter:   4  23:18:38  -3.95  -2.41  -423.517414    3      1      
iter:   5  23:23:18  -4.68  -3.31  -423.508708    3      1      
iter:   6  23:27:59  -5.14  -3.50  -423.509183    3      1      
iter:   7  23:32:39  -5.34  -3.77  -423.507421    3      1      
iter:   8  23:37:17  -5.49  -4.24  -423.507521    3      1      
iter:   9  23:41:56  -5.80  -4.14  -423.507035    2      1      
iter:  10  23:46:35  -6.34  -3.94  -423.507263    2      1      
iter:  11  23:51:13  -6.76  -4.26  -423.507309    2      1      
iter:  12  23:55:52  -6.46  -4.42  -423.506608    2      1      
iter:  13  00:00:31  -6.15  -4.27  -423.507108    3      1      
iter:  14  00:05:11  -6.77  -4.86  -423.506938    1      1      
iter:  15  00:09:52  -7.11  -4.60  -423.507077    2      1      
iter:  16  00:14:33  -7.53  -5.04  -423.507087    2      1      

Converged after 16 iterations.

Dipole moment: (-57.409923, -45.888672, -0.197399) |e|*Ang

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

Kinetic:        +13.823187
Potential:     -134.452800
External:        +0.000000
XC:            -313.599848
Entropy (-ST):   -1.715382
Local:          +11.580065
--------------------------
Free energy:   -424.364778
Extrapolated:  -423.507087

Fermi level: -6.70364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76021    0.14173
  0   346     -6.75661    0.13987
  0   347     -6.71168    0.11557
  0   348     -6.68351    0.09996

  1   345     -6.70868    0.22782
  1   346     -6.64090    0.15471
  1   347     -6.61640    0.13101
  1   348     -6.58021    0.10019



Forces in eV/Ang:
  0 O    -0.00002   -0.02018    1.18326
  1 Pt   -0.00090   -0.03670   -0.39099
  2 Pt   -0.00043   -0.01860   -0.44013
  3 O    -1.68289    0.00102   -0.71623
  4 O     1.68290    0.00102   -0.71644
  5 O    -0.00309    0.01552   -1.37477
  6 O     0.00040   -0.00260    1.77235
  7 Pt   -0.00051   -0.00536    0.48206
  8 Pt    0.00402   -0.14931    0.69427
  9 O    -1.57105   -0.00562    0.02663
 10 O     1.57193   -0.00088    0.03100
 11 O     0.00533    0.07643   -0.44473
 12 O     0.00678    0.04979    0.03149
 13 Pt   -0.00031   -0.01389    0.00271
 14 Pt    0.00483    0.00958   -0.01341
 15 O     0.00528   -0.00546   -0.00237
 16 O    -0.00528   -0.00596   -0.00349
 17 O     0.00225   -0.00694   -0.00421
 18 O     0.00073    0.01050   -0.00581
 19 Pt   -0.00603   -0.00426    0.01161
 20 Pt    0.00163    0.02422    0.01381
 21 O     0.02627    0.01777   -0.01502
 22 O    -0.01403    0.00086    0.01368
 23 O    -0.00029   -0.00875   -0.00928
 24 O     0.00014    0.00110    1.16251
 25 Pt   -0.00071    0.01880   -0.40455
 26 Pt   -0.00006   -0.00154   -0.43891
 27 O    -1.68793    0.01397   -0.71658
 28 O     1.68787    0.01397   -0.71672
 29 O     0.00061   -0.04899   -1.35041
 30 O     0.00001    0.00710    1.83194
 31 Pt    0.00092    0.01262    0.51176
 32 Pt    0.00342    0.17080    0.67451
 33 O    -1.61058   -0.01130    0.10645
 34 O     1.61157   -0.01724    0.11058
 35 O    -0.00131   -0.01693   -0.42947
 36 O     0.00104   -0.01825   -0.00473
 37 Pt    0.00356   -0.07249   -0.01852
 38 Pt    0.00428   -0.00944   -0.00401
 39 O    -0.00620   -0.00786    0.00285
 40 O     0.00797   -0.00681   -0.00680
 41 O    -0.00517   -0.00573    0.15607
 42 O     0.00185    0.01058   -0.01136
 43 Pt    0.00080   -0.02328   -0.04039
 44 Pt    0.00893    0.00755   -0.05637
 45 O     0.01844   -0.05323   -0.02361
 46 O    -0.02563   -0.05179   -0.01519
 47 O    -0.00718    0.03187    0.00022
 48 O     0.00003    0.01828    1.17421
 49 Pt   -0.00028    0.01989   -0.39364
 50 Pt   -0.00012    0.01890   -0.43565
 51 O    -1.69146   -0.01489   -0.71558
 52 O     1.69142   -0.01486   -0.71540
 53 O     0.00009    0.02758   -1.44782
 54 O    -0.00018    0.00188    1.76106
 55 Pt    0.00512   -0.02158    0.53145
 56 Pt    0.00304   -0.00848    0.74006
 57 O    -1.60593    0.01803    0.05111
 58 O     1.60537    0.01860    0.04706
 59 O    -0.00518   -0.01678   -0.58163
 60 O    -0.00025   -0.02079    0.00611
 61 Pt    0.00113    0.07527    0.01082
 62 Pt    0.00219   -0.02036    0.03117
 63 O     0.00023   -0.00286   -0.00927
 64 O    -0.00283   -0.00738   -0.00480
 65 O    -0.00756   -0.03021   -0.01522
 66 O    -0.01758    0.01699    0.00117
 67 Pt   -0.00217   -0.03695   -0.03738
 68 Pt    0.01648    0.07831   -0.18934
 69 O     0.01147    0.01253   -0.02499
 70 O     0.00051    0.02295    0.01755
 71 O     0.00483    0.00591   -0.00576
 72 N     0.02305    0.05293    0.16873
 73 N     0.00725   -0.23622   -0.13004
 74 O    -0.01110    0.04781    0.11487
 75 O     0.00583   -0.02170    0.03829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250314    6.499903   25.651102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247215    5.657137   24.890982    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236142    4.758821   24.094385    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276267    8.216811   23.024650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:38:43  -4.10   +inf  -423.555607    3      1      
iter:   2  00:43:23  -3.25  -2.82  -425.044941    4      1      
iter:   3  00:48:02  -3.29  -2.02  -423.693379    3      1      
iter:   4  00:52:41  -4.00  -2.46  -423.513672    3      1      
iter:   5  00:57:21  -4.77  -3.47  -423.507412    3      1      
iter:   6  01:01:59  -5.37  -3.62  -423.507762    3      1      
iter:   7  01:06:41  -5.50  -3.81  -423.506669    3      1      
iter:   8  01:11:19  -5.91  -4.24  -423.506737    2      1      
iter:   9  01:15:58  -6.26  -4.56  -423.506570    2      1      
iter:  10  01:20:37  -6.41  -4.12  -423.506764    2      1      
iter:  11  01:25:16  -6.60  -4.41  -423.506923    2      1      
iter:  12  01:29:56  -6.84  -4.58  -423.506466    2      1      
iter:  13  01:34:35  -7.02  -4.64  -423.506874    2      1      
iter:  14  01:39:15  -7.39  -4.57  -423.506700    2      1      
iter:  15  01:43:53  -7.72  -5.18  -423.506753    2      1      

Converged after 15 iterations.

Dipole moment: (-57.409876, -45.885120, -0.196874) |e|*Ang

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

Kinetic:        +14.272967
Potential:     -134.831579
External:        +0.000000
XC:            -313.668252
Entropy (-ST):   -1.715079
Local:          +11.577650
--------------------------
Free energy:   -424.364293
Extrapolated:  -423.506753

Fermi level: -6.70279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.75953    0.14181
  0   346     -6.75593    0.13996
  0   347     -6.71054    0.11541
  0   348     -6.68251    0.09988

  1   345     -6.70779    0.22778
  1   346     -6.64014    0.15480
  1   347     -6.61549    0.13095
  1   348     -6.57932    0.10016



Forces in eV/Ang:
  0 O    -0.00002   -0.02016    1.18334
  1 Pt   -0.00090   -0.03674   -0.39057
  2 Pt   -0.00043   -0.01860   -0.43999
  3 O    -1.68207    0.00103   -0.71656
  4 O     1.68207    0.00103   -0.71677
  5 O    -0.00309    0.01553   -1.37530
  6 O     0.00041   -0.00259    1.77530
  7 Pt   -0.00051   -0.00539    0.48317
  8 Pt    0.00402   -0.14944    0.69473
  9 O    -1.57118   -0.00566    0.02677
 10 O     1.57206   -0.00092    0.03114
 11 O     0.00533    0.07642   -0.44452
 12 O     0.00675    0.04906    0.03194
 13 Pt   -0.00025   -0.01450    0.00219
 14 Pt    0.00484    0.00966   -0.01321
 15 O     0.00476   -0.00546   -0.00235
 16 O    -0.00478   -0.00595   -0.00347
 17 O     0.00221   -0.00705   -0.00339
 18 O     0.00075    0.01058   -0.00579
 19 Pt   -0.00610   -0.00335    0.00926
 20 Pt    0.00166    0.02563    0.01019
 21 O     0.02619    0.01887   -0.01728
 22 O    -0.01376    0.00165    0.01176
 23 O    -0.00031   -0.00862   -0.01021
 24 O     0.00013    0.00110    1.16258
 25 Pt   -0.00070    0.01881   -0.40418
 26 Pt   -0.00006   -0.00154   -0.43876
 27 O    -1.68711    0.01398   -0.71692
 28 O     1.68705    0.01397   -0.71705
 29 O     0.00061   -0.04896   -1.35088
 30 O     0.00001    0.00709    1.83489
 31 Pt    0.00092    0.01263    0.51285
 32 Pt    0.00341    0.17081    0.67504
 33 O    -1.61068   -0.01130    0.10661
 34 O     1.61167   -0.01724    0.11075
 35 O    -0.00131   -0.01692   -0.42925
 36 O     0.00104   -0.01829   -0.00408
 37 Pt    0.00355   -0.07225   -0.01882
 38 Pt    0.00428   -0.00954   -0.00386
 39 O    -0.00649   -0.00785    0.00256
 40 O     0.00828   -0.00680   -0.00707
 41 O    -0.00522   -0.00529    0.15443
 42 O     0.00184    0.01040   -0.01140
 43 Pt    0.00078   -0.02332   -0.04106
 44 Pt    0.00903    0.00418   -0.06054
 45 O     0.01843   -0.05302   -0.02476
 46 O    -0.02564   -0.05168   -0.01653
 47 O    -0.00741    0.03152   -0.00126
 48 O     0.00003    0.01828    1.17431
 49 Pt   -0.00028    0.01990   -0.39322
 50 Pt   -0.00012    0.01891   -0.43547
 51 O    -1.69063   -0.01490   -0.71591
 52 O     1.69059   -0.01487   -0.71573
 53 O     0.00009    0.02756   -1.44834
 54 O    -0.00018    0.00188    1.76410
 55 Pt    0.00512   -0.02155    0.53256
 56 Pt    0.00304   -0.00843    0.74065
 57 O    -1.60605    0.01807    0.05125
 58 O     1.60549    0.01864    0.04721
 59 O    -0.00518   -0.01678   -0.58151
 60 O    -0.00024   -0.02032    0.00548
 61 Pt    0.00115    0.07606    0.00988
 62 Pt    0.00220   -0.02037    0.03106
 63 O    -0.00022   -0.00285   -0.00927
 64 O    -0.00238   -0.00738   -0.00480
 65 O    -0.00757   -0.03077   -0.01156
 66 O    -0.01753    0.01706    0.00104
 67 Pt   -0.00222   -0.03788   -0.04076
 68 Pt    0.01490    0.07846   -0.30474
 69 O     0.01064    0.01257   -0.02581
 70 O     0.00145    0.02320    0.01681
 71 O     0.00479    0.00624   -0.00602
 72 N     0.02998    0.06610    0.17015
 73 N    -0.00236   -0.21867   -0.08810
 74 O    -0.00680    0.02332    0.07716
 75 O    -0.00031   -0.02233    0.16747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249856    6.501695   25.650782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247216    5.656736   24.889447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.234835    4.757765   24.096891    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276416    8.217005   23.020506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:02  -4.05   +inf  -423.511363    3      1      
iter:   2  02:26:42  -4.26  -3.21  -423.619335    3      1      
iter:   3  02:31:21  -4.61  -2.56  -423.509566    3      1      
iter:   4  02:36:00  -4.67  -3.27  -423.508470    3      1      
iter:   5  02:40:41  -5.33  -3.68  -423.505192    3      1      
iter:   6  02:45:22  -5.53  -3.91  -423.506674    3      1      
iter:   7  02:50:03  -5.84  -3.90  -423.506012    2      1      
iter:   8  02:54:43  -6.21  -4.28  -423.506037    2      1      
iter:   9  02:59:23  -6.18  -4.25  -423.506059    3      1      
iter:  10  03:04:04  -6.03  -4.29  -423.505706    2      1      
iter:  11  03:08:44  -6.27  -4.00  -423.505620    2      1      
iter:  12  03:13:26  -7.14  -4.63  -423.505950    2      1      
iter:  13  03:18:06  -7.08  -4.45  -423.505796    2      1      
iter:  14  03:22:47  -7.02  -4.96  -423.505715    2      1      
iter:  15  03:27:28  -7.24  -4.90  -423.505850    2      1      
iter:  16  03:32:09  -7.71  -4.92  -423.505813    2      1      

Converged after 16 iterations.

Dipole moment: (-57.409892, -45.883373, -0.199206) |e|*Ang

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

Kinetic:        +14.558043
Potential:     -135.083954
External:        +0.000000
XC:            -313.698091
Entropy (-ST):   -1.714955
Local:          +11.575666
--------------------------
Free energy:   -424.363291
Extrapolated:  -423.505813

Fermi level: -6.70495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76155    0.14174
  0   346     -6.75792    0.13987
  0   347     -6.71261    0.11537
  0   348     -6.68472    0.09991

  1   345     -6.70985    0.22767
  1   346     -6.64227    0.15477
  1   347     -6.61753    0.13083
  1   348     -6.58145    0.10014



Forces in eV/Ang:
  0 O    -0.00002   -0.02018    1.18355
  1 Pt   -0.00089   -0.03675   -0.39025
  2 Pt   -0.00043   -0.01861   -0.43896
  3 O    -1.68289    0.00102   -0.71605
  4 O     1.68290    0.00102   -0.71627
  5 O    -0.00309    0.01555   -1.37492
  6 O     0.00040   -0.00265    1.77333
  7 Pt   -0.00051   -0.00533    0.48233
  8 Pt    0.00402   -0.14952    0.69397
  9 O    -1.57120   -0.00563    0.02668
 10 O     1.57208   -0.00089    0.03105
 11 O     0.00533    0.07641   -0.44467
 12 O     0.00676    0.04890    0.03238
 13 Pt   -0.00020   -0.01556    0.00068
 14 Pt    0.00483    0.00997   -0.01354
 15 O     0.00468   -0.00534   -0.00235
 16 O    -0.00470   -0.00582   -0.00349
 17 O     0.00230   -0.00679   -0.00404
 18 O     0.00074    0.01052   -0.00583
 19 Pt   -0.00621   -0.00213    0.00760
 20 Pt    0.00171    0.02726    0.01016
 21 O     0.02734    0.02200   -0.01677
 22 O    -0.01458    0.00427    0.01240
 23 O    -0.00026   -0.00850   -0.01002
 24 O     0.00014    0.00111    1.16279
 25 Pt   -0.00070    0.01879   -0.40388
 26 Pt   -0.00006   -0.00153   -0.43772
 27 O    -1.68794    0.01397   -0.71642
 28 O     1.68788    0.01396   -0.71656
 29 O     0.00061   -0.04895   -1.35049
 30 O     0.00001    0.00715    1.83293
 31 Pt    0.00092    0.01262    0.51210
 32 Pt    0.00341    0.17077    0.67420
 33 O    -1.61073   -0.01130    0.10659
 34 O     1.61172   -0.01723    0.11073
 35 O    -0.00131   -0.01691   -0.42940
 36 O     0.00104   -0.01851   -0.00358
 37 Pt    0.00355   -0.07136   -0.01915
 38 Pt    0.00428   -0.00983   -0.00409
 39 O    -0.00658   -0.00783    0.00279
 40 O     0.00836   -0.00679   -0.00685
 41 O    -0.00516   -0.00510    0.15228
 42 O     0.00188    0.01048   -0.01141
 43 Pt    0.00087   -0.02356   -0.04108
 44 Pt    0.00885    0.00035   -0.06031
 45 O     0.01889   -0.05267   -0.02473
 46 O    -0.02619   -0.05123   -0.01632
 47 O    -0.00730    0.03133   -0.00006
 48 O     0.00003    0.01830    1.17449
 49 Pt   -0.00028    0.01993   -0.39291
 50 Pt   -0.00012    0.01891   -0.43442
 51 O    -1.69146   -0.01489   -0.71541
 52 O     1.69142   -0.01486   -0.71523
 53 O     0.00009    0.02754   -1.44791
 54 O    -0.00019    0.00189    1.76207
 55 Pt    0.00512   -0.02159    0.53172
 56 Pt    0.00304   -0.00835    0.73998
 57 O    -1.60607    0.01803    0.05116
 58 O     1.60551    0.01860    0.04712
 59 O    -0.00518   -0.01678   -0.58176
 60 O    -0.00026   -0.02018    0.00535
 61 Pt    0.00116    0.07644    0.00872
 62 Pt    0.00220   -0.02040    0.03039
 63 O    -0.00024   -0.00298   -0.00920
 64 O    -0.00236   -0.00752   -0.00474
 65 O    -0.00777   -0.03110   -0.01147
 66 O    -0.01755    0.01702    0.00096
 67 Pt   -0.00222   -0.03877   -0.04272
 68 Pt    0.01341    0.07764   -0.41438
 69 O     0.01161    0.00968   -0.02518
 70 O     0.00072    0.02067    0.01747
 71 O     0.00492    0.00635   -0.00573
 72 N     0.03313   -0.13359   -0.01451
 73 N    -0.01054    0.07338    0.21748
 74 O    -0.00151   -0.07575   -0.03410
 75 O    -0.00950   -0.02108    0.29971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249533    6.502908   25.650260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247126    5.657009   24.889173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.233581    4.756324   24.098985    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276481    8.217143   23.018080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:00:37  -4.39   +inf  -423.521623    3      1      
iter:   2  04:05:18  -3.77  -3.08  -423.982432    3      1      
iter:   3  04:09:57  -3.79  -2.25  -423.561841    3      1      
iter:   4  04:14:37  -4.52  -2.72  -423.507884    3      1      
iter:   5  04:19:17  -5.30  -3.84  -423.505087    3      1      
iter:   6  04:23:58  -5.87  -4.10  -423.505335    2      1      
iter:   7  04:28:38  -6.21  -4.32  -423.505103    2      1      
iter:   8  04:33:18  -6.24  -4.55  -423.504926    3      1      
iter:   9  04:37:59  -6.70  -4.66  -423.504929    2      1      
iter:  10  04:42:39  -6.75  -4.84  -423.504745    2      1      
iter:  11  04:47:18  -7.24  -4.53  -423.504966    2      1      
iter:  12  04:51:58  -7.19  -4.91  -423.504871    2      1      
iter:  13  04:56:38  -7.74  -5.15  -423.504921    2      1      

Converged after 13 iterations.

Dipole moment: (-57.409811, -45.881568, -0.198628) |e|*Ang

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

Kinetic:        +14.662361
Potential:     -135.169237
External:        +0.000000
XC:            -313.714295
Entropy (-ST):   -1.714795
Local:          +11.573647
--------------------------
Free energy:   -424.362319
Extrapolated:  -423.504921

Fermi level: -6.70470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76124    0.14171
  0   346     -6.75761    0.13984
  0   347     -6.71231    0.11533
  0   348     -6.68451    0.09993

  1   345     -6.70956    0.22762
  1   346     -6.64198    0.15473
  1   347     -6.61721    0.13077
  1   348     -6.58117    0.10011



Forces in eV/Ang:
  0 O    -0.00002   -0.02017    1.18340
  1 Pt   -0.00089   -0.03676   -0.39083
  2 Pt   -0.00043   -0.01860   -0.43991
  3 O    -1.68320    0.00102   -0.71626
  4 O     1.68321    0.00102   -0.71647
  5 O    -0.00309    0.01560   -1.37486
  6 O     0.00040   -0.00260    1.77155
  7 Pt   -0.00051   -0.00539    0.48172
  8 Pt    0.00402   -0.14959    0.69347
  9 O    -1.57124   -0.00569    0.02649
 10 O     1.57212   -0.00095    0.03086
 11 O     0.00533    0.07638   -0.44486
 12 O     0.00674    0.04850    0.03288
 13 Pt   -0.00015   -0.01576   -0.00019
 14 Pt    0.00483    0.00981   -0.01373
 15 O     0.00478   -0.00542   -0.00248
 16 O    -0.00480   -0.00591   -0.00361
 17 O     0.00240   -0.00709   -0.00513
 18 O     0.00074    0.01052   -0.00588
 19 Pt   -0.00628   -0.00160    0.00744
 20 Pt    0.00173    0.02841    0.01055
 21 O     0.02824    0.02339   -0.01816
 22 O    -0.01526    0.00534    0.01120
 23 O    -0.00029   -0.00804   -0.00905
 24 O     0.00014    0.00111    1.16266
 25 Pt   -0.00070    0.01878   -0.40446
 26 Pt   -0.00006   -0.00154   -0.43866
 27 O    -1.68824    0.01397   -0.71662
 28 O     1.68818    0.01397   -0.71675
 29 O     0.00061   -0.04898   -1.35045
 30 O     0.00001    0.00710    1.83112
 31 Pt    0.00092    0.01262    0.51137
 32 Pt    0.00340    0.17079    0.67369
 33 O    -1.61076   -0.01131    0.10640
 34 O     1.61175   -0.01724    0.11054
 35 O    -0.00131   -0.01689   -0.42960
 36 O     0.00103   -0.01824   -0.00315
 37 Pt    0.00354   -0.07106   -0.01991
 38 Pt    0.00428   -0.00969   -0.00435
 39 O    -0.00629   -0.00785    0.00264
 40 O     0.00807   -0.00681   -0.00701
 41 O    -0.00519   -0.00471    0.15008
 42 O     0.00186    0.01036   -0.01140
 43 Pt    0.00079   -0.02355   -0.03919
 44 Pt    0.00902   -0.00146   -0.05787
 45 O     0.01949   -0.05235   -0.02359
 46 O    -0.02680   -0.05109   -0.01552
 47 O    -0.00764    0.03129    0.00132
 48 O     0.00003    0.01829    1.17433
 49 Pt   -0.00028    0.01995   -0.39349
 50 Pt   -0.00012    0.01890   -0.43538
 51 O    -1.69177   -0.01490   -0.71562
 52 O     1.69173   -0.01486   -0.71544
 53 O     0.00009    0.02752   -1.44786
 54 O    -0.00019    0.00188    1.76034
 55 Pt    0.00512   -0.02152    0.53110
 56 Pt    0.00304   -0.00831    0.73962
 57 O    -1.60609    0.01810    0.05098
 58 O     1.60554    0.01866    0.04693
 59 O    -0.00517   -0.01678   -0.58182
 60 O    -0.00026   -0.02017    0.00496
 61 Pt    0.00117    0.07642    0.00754
 62 Pt    0.00220   -0.02038    0.02993
 63 O    -0.00015   -0.00287   -0.00940
 64 O    -0.00245   -0.00740   -0.00493
 65 O    -0.00782   -0.03109   -0.01016
 66 O    -0.01754    0.01712    0.00091
 67 Pt   -0.00233   -0.03928   -0.04222
 68 Pt    0.01261    0.07676   -0.47281
 69 O     0.01221    0.00845   -0.02480
 70 O     0.00032    0.01977    0.01777
 71 O     0.00489    0.00601   -0.00421
 72 N     0.03878   -0.15879   -0.04916
 73 N    -0.01826    0.10584    0.26754
 74 O     0.00325   -0.06743   -0.04127
 75 O    -0.01443   -0.01982    0.36236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249316    6.504131   25.649803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246967    5.657080   24.889053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.232366    4.755024   24.101107    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276509    8.217205   23.016497    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:34:24  -4.45   +inf  -423.533166    3      1      
iter:   2  05:39:06  -3.46  -2.88  -424.642655    3      1      
iter:   3  05:43:46  -3.62  -2.07  -423.520065    3      1      
iter:   4  05:48:26  -4.74  -3.04  -423.505831    3      1      
iter:   5  05:53:08  -5.26  -3.79  -423.504852    2      1      
iter:   6  05:57:49  -5.57  -4.15  -423.504898    3      1      
iter:   7  06:02:30  -6.18  -4.22  -423.504198    2      1      
iter:   8  06:07:11  -6.51  -4.56  -423.504224    2      1      
iter:   9  06:11:52  -6.60  -4.68  -423.504321    2      1      
iter:  10  06:16:34  -7.09  -4.40  -423.504110    2      1      
iter:  11  06:21:16  -7.40  -4.86  -423.504050    2      1      

Converged after 11 iterations.

Dipole moment: (-57.409476, -45.880592, -0.198017) |e|*Ang

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

Kinetic:        +14.738892
Potential:     -135.235980
External:        +0.000000
XC:            -313.723866
Entropy (-ST):   -1.714814
Local:          +11.574310
--------------------------
Free energy:   -424.361457
Extrapolated:  -423.504050

Fermi level: -6.70383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76042    0.14173
  0   346     -6.75678    0.13986
  0   347     -6.71127    0.11524
  0   348     -6.68359    0.09990

  1   345     -6.70865    0.22758
  1   346     -6.64117    0.15479
  1   347     -6.61633    0.13076
  1   348     -6.58033    0.10013



Forces in eV/Ang:
  0 O    -0.00002   -0.02018    1.18335
  1 Pt   -0.00089   -0.03678   -0.39012
  2 Pt   -0.00043   -0.01862   -0.43960
  3 O    -1.68264    0.00101   -0.71579
  4 O     1.68265    0.00101   -0.71600
  5 O    -0.00310    0.01561   -1.37408
  6 O     0.00040   -0.00260    1.77316
  7 Pt   -0.00051   -0.00540    0.48270
  8 Pt    0.00402   -0.14959    0.69441
  9 O    -1.57130   -0.00570    0.02706
 10 O     1.57218   -0.00096    0.03143
 11 O     0.00533    0.07637   -0.44421
 12 O     0.00678    0.04914    0.03337
 13 Pt   -0.00014   -0.01647   -0.00021
 14 Pt    0.00482    0.00976   -0.01368
 15 O     0.00459   -0.00548   -0.00206
 16 O    -0.00461   -0.00596   -0.00320
 17 O     0.00227   -0.00707   -0.00231
 18 O     0.00073    0.01011   -0.00600
 19 Pt   -0.00635   -0.00131    0.00684
 20 Pt    0.00176    0.02860    0.01034
 21 O     0.02930    0.02531   -0.01758
 22 O    -0.01612    0.00699    0.01145
 23 O    -0.00029   -0.00853   -0.00955
 24 O     0.00014    0.00112    1.16259
 25 Pt   -0.00070    0.01878   -0.40373
 26 Pt   -0.00006   -0.00152   -0.43835
 27 O    -1.68768    0.01399   -0.71614
 28 O     1.68762    0.01398   -0.71627
 29 O     0.00061   -0.04897   -1.34960
 30 O     0.00002    0.00710    1.83272
 31 Pt    0.00092    0.01262    0.51237
 32 Pt    0.00340    0.17072    0.67457
 33 O    -1.61082   -0.01131    0.10700
 34 O     1.61181   -0.01724    0.11114
 35 O    -0.00131   -0.01687   -0.42889
 36 O     0.00106   -0.01928   -0.00245
 37 Pt    0.00355   -0.07073   -0.01938
 38 Pt    0.00425   -0.00966   -0.00431
 39 O    -0.00648   -0.00785    0.00281
 40 O     0.00825   -0.00681   -0.00683
 41 O    -0.00506   -0.00446    0.15059
 42 O     0.00185    0.01056   -0.01139
 43 Pt    0.00083   -0.02365   -0.03996
 44 Pt    0.00859   -0.00344   -0.06424
 45 O     0.01989   -0.05184   -0.02302
 46 O    -0.02721   -0.05059   -0.01490
 47 O    -0.00765    0.03166    0.00059
 48 O     0.00003    0.01829    1.17425
 49 Pt   -0.00028    0.01996   -0.39279
 50 Pt   -0.00012    0.01891   -0.43508
 51 O    -1.69120   -0.01490   -0.71514
 52 O     1.69117   -0.01487   -0.71496
 53 O     0.00009    0.02750   -1.44711
 54 O    -0.00018    0.00189    1.76194
 55 Pt    0.00512   -0.02152    0.53211
 56 Pt    0.00304   -0.00825    0.74066
 57 O    -1.60615    0.01811    0.05160
 58 O     1.60560    0.01867    0.04755
 59 O    -0.00518   -0.01679   -0.58128
 60 O    -0.00026   -0.01987    0.00576
 61 Pt    0.00121    0.07687    0.00741
 62 Pt    0.00220   -0.02036    0.02990
 63 O    -0.00031   -0.00280   -0.00901
 64 O    -0.00229   -0.00734   -0.00457
 65 O    -0.00787   -0.03120   -0.01338
 66 O    -0.01756    0.01731    0.00077
 67 Pt   -0.00230   -0.03939   -0.04380
 68 Pt    0.01229    0.07688   -0.49665
 69 O     0.01303    0.00652   -0.02456
 70 O    -0.00029    0.01808    0.01750
 71 O     0.00481    0.00618   -0.00474
 72 N     0.03849   -0.17825   -0.08949
 73 N    -0.03469    0.13915    0.32724
 74 O    -0.00186   -0.07931   -0.03787
 75 O    -0.01721   -0.01865    0.37527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249100    6.505354   25.649347    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246811    5.657151   24.888930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.231151    4.753724   24.103227    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276537    8.217266   23.014914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:43  -4.50   +inf  -423.515505    2      1      
iter:   2  07:22:23  -3.98  -3.17  -423.791386    3      1      
iter:   3  07:27:03  -4.00  -2.35  -423.523753    3      1      
iter:   4  07:31:42  -4.74  -2.94  -423.504747    3      1      
iter:   5  07:36:21  -5.53  -4.05  -423.503014    2      1      
iter:   6  07:41:00  -5.92  -4.18  -423.503261    3      1      
iter:   7  07:45:38  -6.37  -4.56  -423.503410    2      1      
iter:   8  07:50:18  -6.60  -4.38  -423.503147    2      1      
iter:   9  07:54:58  -7.19  -4.84  -423.503132    2      1      
iter:  10  07:59:38  -6.98  -4.90  -423.503151    2      1      
iter:  11  08:04:17  -7.27  -5.13  -423.503024    2      1      
iter:  12  08:08:56  -7.82  -4.88  -423.503144    2      1      

Converged after 12 iterations.

Dipole moment: (-57.409726, -45.879588, -0.199791) |e|*Ang

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

Kinetic:        +14.861221
Potential:     -135.344899
External:        +0.000000
XC:            -313.734905
Entropy (-ST):   -1.714590
Local:          +11.572733
--------------------------
Free energy:   -424.360439
Extrapolated:  -423.503144

Fermi level: -6.70500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76186    0.14187
  0   346     -6.75824    0.14001
  0   347     -6.71222    0.11512
  0   348     -6.68458    0.09980

  1   345     -6.70983    0.22758
  1   346     -6.64244    0.15489
  1   347     -6.61751    0.13077
  1   348     -6.58145    0.10010



Forces in eV/Ang:
  0 O    -0.00002   -0.02017    1.18318
  1 Pt   -0.00089   -0.03679   -0.38995
  2 Pt   -0.00043   -0.01862   -0.43914
  3 O    -1.68157    0.00102   -0.71630
  4 O     1.68157    0.00103   -0.71652
  5 O    -0.00310    0.01560   -1.37526
  6 O     0.00041   -0.00260    1.77750
  7 Pt   -0.00051   -0.00539    0.48367
  8 Pt    0.00402   -0.14967    0.69475
  9 O    -1.57116   -0.00569    0.02683
 10 O     1.57204   -0.00095    0.03120
 11 O     0.00533    0.07639   -0.44430
 12 O     0.00673    0.04849    0.03320
 13 Pt   -0.00012   -0.01662    0.00004
 14 Pt    0.00483    0.00990   -0.01293
 15 O     0.00432   -0.00537   -0.00209
 16 O    -0.00435   -0.00584   -0.00323
 17 O     0.00214   -0.00696   -0.00108
 18 O     0.00076    0.01054   -0.00610
 19 Pt   -0.00635   -0.00122    0.00639
 20 Pt    0.00174    0.02945    0.00957
 21 O     0.02780    0.02381   -0.01903
 22 O    -0.01462    0.00549    0.01047
 23 O    -0.00029   -0.00813   -0.00958
 24 O     0.00014    0.00111    1.16243
 25 Pt   -0.00070    0.01877   -0.40362
 26 Pt   -0.00006   -0.00152   -0.43789
 27 O    -1.68661    0.01398   -0.71667
 28 O     1.68655    0.01397   -0.71680
 29 O     0.00061   -0.04894   -1.35081
 30 O     0.00001    0.00711    1.83704
 31 Pt    0.00092    0.01261    0.51334
 32 Pt    0.00340    0.17075    0.67488
 33 O    -1.61065   -0.01131    0.10676
 34 O     1.61164   -0.01725    0.11090
 35 O    -0.00131   -0.01689   -0.42902
 36 O     0.00106   -0.01878   -0.00263
 37 Pt    0.00352   -0.07032   -0.01894
 38 Pt    0.00427   -0.00978   -0.00350
 39 O    -0.00659   -0.00784    0.00264
 40 O     0.00837   -0.00680   -0.00699
 41 O    -0.00506   -0.00435    0.15069
 42 O     0.00187    0.01028   -0.01162
 43 Pt    0.00088   -0.02364   -0.03926
 44 Pt    0.00870   -0.00493   -0.05952
 45 O     0.01869   -0.05185   -0.02438
 46 O    -0.02607   -0.05058   -0.01639
 47 O    -0.00777    0.03122    0.00090
 48 O     0.00003    0.01830    1.17414
 49 Pt   -0.00028    0.01998   -0.39263
 50 Pt   -0.00012    0.01891   -0.43459
 51 O    -1.69013   -0.01490   -0.71566
 52 O     1.69010   -0.01487   -0.71548
 53 O     0.00009    0.02749   -1.44830
 54 O    -0.00018    0.00187    1.76631
 55 Pt    0.00511   -0.02152    0.53306
 56 Pt    0.00304   -0.00821    0.74097
 57 O    -1.60600    0.01809    0.05134
 58 O     1.60545    0.01866    0.04730
 59 O    -0.00518   -0.01678   -0.58146
 60 O    -0.00023   -0.01980    0.00509
 61 Pt    0.00121    0.07669    0.00769
 62 Pt    0.00221   -0.02039    0.03053
 63 O    -0.00055   -0.00293   -0.00902
 64 O    -0.00205   -0.00748   -0.00458
 65 O    -0.00778   -0.03125   -0.00971
 66 O    -0.01749    0.01715    0.00075
 67 Pt   -0.00229   -0.03943   -0.04393
 68 Pt    0.01155    0.07618   -0.54725
 69 O     0.01149    0.00808   -0.02535
 70 O     0.00116    0.01957    0.01721
 71 O     0.00480    0.00620   -0.00433
 72 N     0.04365   -0.24546   -0.14177
 73 N    -0.03157    0.22461    0.40444
 74 O     0.00826   -0.09527   -0.08252
 75 O    -0.01950   -0.01853    0.44501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249155    6.505906   25.649312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246993    5.657222   24.888746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230242    4.752491   24.104539    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276617    8.216987   23.015266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:56:21  -4.55   +inf  -423.564414    3      1      
iter:   2  09:01:00  -3.04  -2.67  -426.370976    3      1      
iter:   3  09:05:40  -3.34  -1.89  -423.515419    3      1      
iter:   4  09:10:19  -4.06  -3.14  -423.506864    3      1      
iter:   5  09:14:59  -4.60  -3.69  -423.504235    3      1      
iter:   6  09:19:39  -4.93  -3.81  -423.503670    2      1      
iter:   7  09:24:21  -5.53  -4.19  -423.503689    2      1      
iter:   8  09:29:02  -5.87  -4.23  -423.503292    2      1      
iter:   9  09:33:42  -6.38  -4.49  -423.503132    2      1      
iter:  10  09:38:23  -6.82  -4.68  -423.503332    2      1      
iter:  11  09:43:03  -7.06  -4.48  -423.503137    2      1      
iter:  12  09:47:43  -7.36  -4.43  -423.503176    2      1      
iter:  13  09:52:22  -7.60  -4.78  -423.503007    2      1      

Converged after 13 iterations.

Dipole moment: (-57.409589, -45.879766, -0.199584) |e|*Ang

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

Kinetic:        +14.807179
Potential:     -135.307033
External:        +0.000000
XC:            -313.716025
Entropy (-ST):   -1.714729
Local:          +11.570238
--------------------------
Free energy:   -424.360371
Extrapolated:  -423.503007

Fermi level: -6.70531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76185    0.14171
  0   346     -6.75821    0.13983
  0   347     -6.71277    0.11526
  0   348     -6.68516    0.09995

  1   345     -6.71012    0.22756
  1   346     -6.64261    0.15475
  1   347     -6.61776    0.13071
  1   348     -6.58179    0.10012



Forces in eV/Ang:
  0 O    -0.00002   -0.02017    1.18383
  1 Pt   -0.00089   -0.03677   -0.39033
  2 Pt   -0.00043   -0.01862   -0.44029
  3 O    -1.68272    0.00101   -0.71579
  4 O     1.68273    0.00101   -0.71600
  5 O    -0.00310    0.01564   -1.37479
  6 O     0.00041   -0.00264    1.77112
  7 Pt   -0.00051   -0.00536    0.48125
  8 Pt    0.00401   -0.14967    0.69292
  9 O    -1.57120   -0.00567    0.02583
 10 O     1.57208   -0.00092    0.03020
 11 O     0.00534    0.07639   -0.44592
 12 O     0.00676    0.04821    0.03212
 13 Pt   -0.00012   -0.01648   -0.00198
 14 Pt    0.00482    0.00979   -0.01441
 15 O     0.00459   -0.00526   -0.00314
 16 O    -0.00462   -0.00575   -0.00427
 17 O     0.00233   -0.00696   -0.00460
 18 O     0.00075    0.01025   -0.00690
 19 Pt   -0.00647   -0.00103    0.00700
 20 Pt    0.00178    0.02884    0.01093
 21 O     0.02878    0.02575   -0.01683
 22 O    -0.01553    0.00738    0.01259
 23 O    -0.00029   -0.00817   -0.00909
 24 O     0.00013    0.00113    1.16308
 25 Pt   -0.00070    0.01876   -0.40394
 26 Pt   -0.00006   -0.00152   -0.43903
 27 O    -1.68775    0.01396   -0.71615
 28 O     1.68769    0.01395   -0.71628
 29 O     0.00061   -0.04898   -1.35030
 30 O     0.00001    0.00714    1.83068
 31 Pt    0.00093    0.01261    0.51089
 32 Pt    0.00340    0.17077    0.67302
 33 O    -1.61073   -0.01131    0.10578
 34 O     1.61172   -0.01725    0.10993
 35 O    -0.00131   -0.01688   -0.43059
 36 O     0.00105   -0.01840   -0.00360
 37 Pt    0.00354   -0.07010   -0.02068
 38 Pt    0.00426   -0.00968   -0.00497
 39 O    -0.00625   -0.00785    0.00201
 40 O     0.00803   -0.00680   -0.00762
 41 O    -0.00510   -0.00414    0.14704
 42 O     0.00187    0.01053   -0.01231
 43 Pt    0.00088   -0.02367   -0.03899
 44 Pt    0.00858   -0.00494   -0.05886
 45 O     0.01978   -0.05174   -0.02429
 46 O    -0.02713   -0.05047   -0.01621
 47 O    -0.00778    0.03139    0.00154
 48 O     0.00002    0.01828    1.17472
 49 Pt   -0.00027    0.01998   -0.39298
 50 Pt   -0.00012    0.01890   -0.43577
 51 O    -1.69129   -0.01487   -0.71515
 52 O     1.69125   -0.01484   -0.71497
 53 O     0.00009    0.02747   -1.44790
 54 O    -0.00018    0.00189    1.75982
 55 Pt    0.00512   -0.02155    0.53063
 56 Pt    0.00304   -0.00820    0.73933
 57 O    -1.60604    0.01807    0.05033
 58 O     1.60549    0.01864    0.04629
 59 O    -0.00517   -0.01679   -0.58310
 60 O    -0.00024   -0.01973    0.00382
 61 Pt    0.00121    0.07632    0.00582
 62 Pt    0.00219   -0.02038    0.02919
 63 O    -0.00027   -0.00305   -0.01008
 64 O    -0.00235   -0.00759   -0.00559
 65 O    -0.00791   -0.03114   -0.01128
 66 O    -0.01756    0.01723   -0.00023
 67 Pt   -0.00231   -0.03954   -0.04344
 68 Pt    0.01173    0.07601   -0.54375
 69 O     0.01263    0.00561   -0.02382
 70 O     0.00013    0.01722    0.01867
 71 O     0.00479    0.00611   -0.00416
 72 N     0.04789   -0.27472   -0.17590
 73 N    -0.04009    0.25613    0.45054
 74 O     0.01265   -0.09523   -0.08523
 75 O    -0.01846   -0.01929    0.45428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249340    6.506133   25.649324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247300    5.657380   24.888545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229571    4.751479   24.105584    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276752    8.216661   23.016063    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:39:45  -4.92   +inf  -423.512696    3      1      
iter:   2  10:44:25  -3.99  -3.14  -423.843484    3      1      
iter:   3  10:49:04  -4.17  -2.31  -423.507216    2      1      
iter:   4  10:53:45  -4.58  -3.28  -423.502688    3      1      
iter:   5  10:58:25  -5.25  -4.22  -423.503281    2      1      
iter:   6  11:03:04  -5.69  -4.70  -423.503369    2      1      
iter:   7  11:07:44  -6.21  -4.70  -423.503273    2      1      
iter:   8  11:12:24  -6.68  -4.94  -423.503319    2      1      
iter:   9  11:17:04  -7.21  -4.79  -423.503175    2      1      
iter:  10  11:21:43  -7.79  -5.08  -423.503223    2      1      

Converged after 10 iterations.

Dipole moment: (-57.409679, -45.880449, -0.200690) |e|*Ang

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

Kinetic:        +14.733358
Potential:     -135.250442
External:        +0.000000
XC:            -313.699303
Entropy (-ST):   -1.714696
Local:          +11.570513
--------------------------
Free energy:   -424.360571
Extrapolated:  -423.503223

Fermi level: -6.70644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76294    0.14169
  0   346     -6.75930    0.13981
  0   347     -6.71397    0.11529
  0   348     -6.68633    0.09998

  1   345     -6.71126    0.22758
  1   346     -6.64372    0.15473
  1   347     -6.61890    0.13072
  1   348     -6.58291    0.10011



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18324
  1 Pt   -0.00089   -0.03675   -0.39045
  2 Pt   -0.00043   -0.01862   -0.43982
  3 O    -1.68341    0.00101   -0.71609
  4 O     1.68342    0.00101   -0.71630
  5 O    -0.00309    0.01562   -1.37390
  6 O     0.00040   -0.00265    1.77218
  7 Pt   -0.00051   -0.00533    0.48285
  8 Pt    0.00401   -0.14964    0.69419
  9 O    -1.57114   -0.00564    0.02770
 10 O     1.57203   -0.00089    0.03207
 11 O     0.00533    0.07637   -0.44335
 12 O     0.00675    0.04806    0.03449
 13 Pt   -0.00013   -0.01648    0.00017
 14 Pt    0.00481    0.00983   -0.01317
 15 O     0.00475   -0.00530   -0.00141
 16 O    -0.00478   -0.00578   -0.00254
 17 O     0.00241   -0.00696   -0.00394
 18 O     0.00073    0.01030   -0.00488
 19 Pt   -0.00646   -0.00129    0.00770
 20 Pt    0.00179    0.02876    0.01077
 21 O     0.02848    0.02451   -0.01598
 22 O    -0.01522    0.00604    0.01367
 23 O    -0.00027   -0.00833   -0.00973
 24 O     0.00013    0.00113    1.16247
 25 Pt   -0.00070    0.01876   -0.40405
 26 Pt   -0.00006   -0.00152   -0.43858
 27 O    -1.68845    0.01398   -0.71643
 28 O     1.68839    0.01398   -0.71657
 29 O     0.00061   -0.04898   -1.34936
 30 O     0.00001    0.00714    1.83175
 31 Pt    0.00093    0.01261    0.51256
 32 Pt    0.00340    0.17075    0.67422
 33 O    -1.61069   -0.01131    0.10765
 34 O     1.61168   -0.01725    0.11179
 35 O    -0.00131   -0.01688   -0.42805
 36 O     0.00104   -0.01817   -0.00113
 37 Pt    0.00355   -0.07010   -0.01850
 38 Pt    0.00427   -0.00971   -0.00374
 39 O    -0.00632   -0.00785    0.00373
 40 O     0.00810   -0.00681   -0.00592
 41 O    -0.00513   -0.00396    0.14749
 42 O     0.00187    0.01049   -0.01032
 43 Pt    0.00087   -0.02366   -0.03917
 44 Pt    0.00859   -0.00508   -0.05781
 45 O     0.01941   -0.05180   -0.02357
 46 O    -0.02674   -0.05053   -0.01545
 47 O    -0.00782    0.03137    0.00075
 48 O     0.00002    0.01830    1.17415
 49 Pt   -0.00027    0.01996   -0.39311
 50 Pt   -0.00012    0.01890   -0.43531
 51 O    -1.69197   -0.01490   -0.71543
 52 O     1.69193   -0.01486   -0.71525
 53 O     0.00009    0.02749   -1.44697
 54 O    -0.00019    0.00190    1.76087
 55 Pt    0.00511   -0.02158    0.53228
 56 Pt    0.00303   -0.00819    0.74052
 57 O    -1.60599    0.01804    0.05222
 58 O     1.60544    0.01860    0.04817
 59 O    -0.00517   -0.01677   -0.58040
 60 O    -0.00026   -0.01971    0.00651
 61 Pt    0.00119    0.07614    0.00811
 62 Pt    0.00219   -0.02039    0.03042
 63 O    -0.00014   -0.00300   -0.00832
 64 O    -0.00246   -0.00754   -0.00386
 65 O    -0.00798   -0.03095   -0.00912
 66 O    -0.01758    0.01720    0.00191
 67 Pt   -0.00231   -0.03925   -0.04296
 68 Pt    0.01205    0.07602   -0.52368
 69 O     0.01258    0.00643   -0.02366
 70 O     0.00024    0.01817    0.01915
 71 O     0.00491    0.00626   -0.00484
 72 N     0.05111   -0.29224   -0.19825
 73 N    -0.04682    0.26701    0.47365
 74 O     0.01939   -0.08748   -0.08939
 75 O    -0.01729   -0.01779    0.43209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249725    6.505821   25.649481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247926    5.657586   24.888022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229456    4.751032   24.105920    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276969    8.216405   23.016751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:48  -4.92   +inf  -423.529636    3      1      
iter:   2  12:18:28  -3.50  -2.89  -424.577688    2      1      
iter:   3  12:23:08  -3.71  -2.08  -423.507156    3      1      
iter:   4  12:27:48  -4.46  -3.46  -423.503125    3      1      
iter:   5  12:32:28  -5.07  -3.94  -423.503461    2      1      
iter:   6  12:37:07  -5.31  -3.97  -423.503549    2      1      
iter:   7  12:41:47  -5.82  -4.66  -423.503395    2      1      
iter:   8  12:46:27  -6.29  -4.92  -423.503377    2      1      
iter:   9  12:51:07  -6.77  -5.11  -423.503403    1      1      
iter:  10  12:55:47  -7.21  -5.10  -423.503279    2      1      
iter:  11  13:00:27  -7.83  -5.15  -423.503354    2      1      

Converged after 11 iterations.

Dipole moment: (-57.409605, -45.881142, -0.201763) |e|*Ang

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

Kinetic:        +14.682152
Potential:     -135.208675
External:        +0.000000
XC:            -313.690914
Entropy (-ST):   -1.714704
Local:          +11.571436
--------------------------
Free energy:   -424.360706
Extrapolated:  -423.503354

Fermi level: -6.70724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76377    0.14170
  0   346     -6.76013    0.13983
  0   347     -6.71478    0.11530
  0   348     -6.68710    0.09996

  1   345     -6.71207    0.22758
  1   346     -6.64453    0.15474
  1   347     -6.61972    0.13074
  1   348     -6.58371    0.10011



Forces in eV/Ang:
  0 O    -0.00002   -0.02018    1.18359
  1 Pt   -0.00089   -0.03674   -0.39090
  2 Pt   -0.00043   -0.01861   -0.44017
  3 O    -1.68323    0.00102   -0.71623
  4 O     1.68324    0.00102   -0.71644
  5 O    -0.00309    0.01563   -1.37419
  6 O     0.00041   -0.00263    1.77165
  7 Pt   -0.00051   -0.00536    0.48184
  8 Pt    0.00401   -0.14961    0.69349
  9 O    -1.57106   -0.00565    0.02704
 10 O     1.57195   -0.00091    0.03142
 11 O     0.00534    0.07637   -0.44401
 12 O     0.00676    0.04823    0.03359
 13 Pt   -0.00013   -0.01649   -0.00021
 14 Pt    0.00482    0.00982   -0.01325
 15 O     0.00480   -0.00533   -0.00198
 16 O    -0.00482   -0.00581   -0.00311
 17 O     0.00237   -0.00698   -0.00357
 18 O     0.00074    0.01020   -0.00543
 19 Pt   -0.00648   -0.00138    0.00747
 20 Pt    0.00180    0.02864    0.01023
 21 O     0.02850    0.02424   -0.01633
 22 O    -0.01513    0.00550    0.01371
 23 O    -0.00023   -0.00853   -0.01020
 24 O     0.00013    0.00113    1.16283
 25 Pt   -0.00070    0.01876   -0.40447
 26 Pt   -0.00006   -0.00153   -0.43893
 27 O    -1.68827    0.01398   -0.71658
 28 O     1.68821    0.01398   -0.71671
 29 O     0.00062   -0.04899   -1.34964
 30 O     0.00001    0.00712    1.83120
 31 Pt    0.00093    0.01261    0.51152
 32 Pt    0.00340    0.17076    0.67353
 33 O    -1.61061   -0.01131    0.10700
 34 O     1.61159   -0.01725    0.11115
 35 O    -0.00131   -0.01688   -0.42870
 36 O     0.00103   -0.01833   -0.00192
 37 Pt    0.00354   -0.07018   -0.01907
 38 Pt    0.00426   -0.00969   -0.00381
 39 O    -0.00629   -0.00785    0.00316
 40 O     0.00807   -0.00681   -0.00648
 41 O    -0.00511   -0.00390    0.14747
 42 O     0.00188    0.01066   -0.01089
 43 Pt    0.00091   -0.02368   -0.03997
 44 Pt    0.00852   -0.00518   -0.05865
 45 O     0.01938   -0.05196   -0.02425
 46 O    -0.02673   -0.05059   -0.01593
 47 O    -0.00765    0.03136   -0.00010
 48 O     0.00002    0.01828    1.17448
 49 Pt   -0.00027    0.01995   -0.39355
 50 Pt   -0.00012    0.01890   -0.43567
 51 O    -1.69179   -0.01490   -0.71558
 52 O     1.69175   -0.01487   -0.71540
 53 O     0.00009    0.02749   -1.44726
 54 O    -0.00018    0.00189    1.76040
 55 Pt    0.00511   -0.02155    0.53128
 56 Pt    0.00303   -0.00820    0.73982
 57 O    -1.60590    0.01805    0.05160
 58 O     1.60535    0.01861    0.04756
 59 O    -0.00517   -0.01677   -0.58102
 60 O    -0.00026   -0.01965    0.00585
 61 Pt    0.00120    0.07611    0.00771
 62 Pt    0.00218   -0.02039    0.03028
 63 O    -0.00010   -0.00298   -0.00888
 64 O    -0.00250   -0.00752   -0.00443
 65 O    -0.00798   -0.03075   -0.01008
 66 O    -0.01757    0.01715    0.00139
 67 Pt   -0.00223   -0.03913   -0.04363
 68 Pt    0.01235    0.07628   -0.50302
 69 O     0.01287    0.00644   -0.02479
 70 O     0.00004    0.01844    0.01846
 71 O     0.00500    0.00642   -0.00545
 72 N     0.05239   -0.29510   -0.20567
 73 N    -0.05491    0.26996    0.49132
 74 O     0.02534   -0.08517   -0.10178
 75 O    -0.01663   -0.01579    0.40712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250097    6.505600   25.649629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248472    5.657685   24.887543    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229268    4.750522   24.106327    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277186    8.216096   23.017521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:10  -5.01   +inf  -423.516877    3      1      
iter:   2  14:01:50  -3.77  -3.03  -424.072469    3      1      
iter:   3  14:06:29  -3.97  -2.21  -423.511329    2      1      
iter:   4  14:11:08  -4.43  -3.25  -423.503166    3      1      
iter:   5  14:15:47  -5.13  -4.18  -423.503438    2      1      
iter:   6  14:20:26  -5.60  -4.48  -423.503530    2      1      
iter:   7  14:25:04  -6.12  -4.91  -423.503425    2      1      
iter:   8  14:29:43  -6.57  -5.13  -423.503523    2      1      
iter:   9  14:34:23  -7.17  -4.89  -423.503453    2      1      
iter:  10  14:39:02  -7.42  -5.07  -423.503377    2      1      

Converged after 10 iterations.

Dipole moment: (-57.409598, -45.881845, -0.202626) |e|*Ang

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

Kinetic:        +14.609517
Potential:     -135.149234
External:        +0.000000
XC:            -313.678111
Entropy (-ST):   -1.714858
Local:          +11.571880
--------------------------
Free energy:   -424.360806
Extrapolated:  -423.503377

Fermi level: -6.70748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76417    0.14179
  0   346     -6.76054    0.13991
  0   347     -6.71493    0.11525
  0   348     -6.68721    0.09989

  1   345     -6.71234    0.22763
  1   346     -6.64486    0.15483
  1   347     -6.62001    0.13079
  1   348     -6.58399    0.10015



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18322
  1 Pt   -0.00089   -0.03674   -0.38983
  2 Pt   -0.00043   -0.01862   -0.43926
  3 O    -1.68212    0.00102   -0.71600
  4 O     1.68212    0.00102   -0.71621
  5 O    -0.00310    0.01558   -1.37410
  6 O     0.00040   -0.00261    1.77630
  7 Pt   -0.00051   -0.00537    0.48401
  8 Pt    0.00401   -0.14958    0.69523
  9 O    -1.57114   -0.00565    0.02791
 10 O     1.57203   -0.00091    0.03229
 11 O     0.00533    0.07638   -0.44351
 12 O     0.00674    0.04864    0.03404
 13 Pt   -0.00016   -0.01639    0.00071
 14 Pt    0.00482    0.00978   -0.01270
 15 O     0.00443   -0.00531   -0.00137
 16 O    -0.00446   -0.00578   -0.00252
 17 O     0.00213   -0.00674   -0.00169
 18 O     0.00075    0.01021   -0.00567
 19 Pt   -0.00655   -0.00159    0.00761
 20 Pt    0.00183    0.02837    0.01046
 21 O     0.02790    0.02338   -0.01594
 22 O    -0.01444    0.00446    0.01433
 23 O    -0.00024   -0.00857   -0.01016
 24 O     0.00014    0.00114    1.16246
 25 Pt   -0.00070    0.01876   -0.40340
 26 Pt   -0.00006   -0.00152   -0.43803
 27 O    -1.68715    0.01399   -0.71635
 28 O     1.68709    0.01399   -0.71648
 29 O     0.00061   -0.04896   -1.34955
 30 O     0.00001    0.00710    1.83590
 31 Pt    0.00093    0.01260    0.51367
 32 Pt    0.00340    0.17074    0.67523
 33 O    -1.61067   -0.01131    0.10781
 34 O     1.61167   -0.01725    0.11196
 35 O    -0.00131   -0.01689   -0.42819
 36 O     0.00106   -0.01855   -0.00149
 37 Pt    0.00353   -0.07021   -0.01797
 38 Pt    0.00426   -0.00964   -0.00328
 39 O    -0.00659   -0.00785    0.00341
 40 O     0.00836   -0.00682   -0.00622
 41 O    -0.00502   -0.00410    0.14932
 42 O     0.00189    0.01065   -0.01112
 43 Pt    0.00089   -0.02371   -0.04024
 44 Pt    0.00855   -0.00491   -0.05841
 45 O     0.01869   -0.05188   -0.02457
 46 O    -0.02604   -0.05054   -0.01630
 47 O    -0.00773    0.03152    0.00013
 48 O     0.00003    0.01829    1.17416
 49 Pt   -0.00027    0.01996   -0.39248
 50 Pt   -0.00012    0.01891   -0.43476
 51 O    -1.69068   -0.01491   -0.71534
 52 O     1.69064   -0.01488   -0.71516
 53 O     0.00009    0.02749   -1.44716
 54 O    -0.00018    0.00190    1.76505
 55 Pt    0.00511   -0.02153    0.53344
 56 Pt    0.00304   -0.00819    0.74155
 57 O    -1.60598    0.01806    0.05243
 58 O     1.60543    0.01862    0.04839
 59 O    -0.00518   -0.01677   -0.58054
 60 O    -0.00022   -0.01972    0.00670
 61 Pt    0.00121    0.07592    0.00868
 62 Pt    0.00219   -0.02040    0.03080
 63 O    -0.00049   -0.00301   -0.00833
 64 O    -0.00210   -0.00755   -0.00392
 65 O    -0.00801   -0.03054   -0.01022
 66 O    -0.01753    0.01715    0.00123
 67 Pt   -0.00230   -0.03883   -0.04327
 68 Pt    0.01280    0.07604   -0.48378
 69 O     0.01245    0.00676   -0.02477
 70 O     0.00058    0.01899    0.01870
 71 O     0.00498    0.00630   -0.00551
 72 N     0.05583   -0.30371   -0.22057
 73 N    -0.06372    0.27764    0.52013
 74 O     0.02852   -0.08730   -0.10724
 75 O    -0.01543   -0.01597    0.38810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250439    6.505430   25.649744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248963    5.657770   24.887138    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228969    4.749924   24.106911    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277379    8.215762   23.018505    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:46  -5.04   +inf  -423.511834    3      1      
iter:   2  15:40:27  -3.95  -3.13  -423.897631    3      1      
iter:   3  15:45:08  -4.05  -2.30  -423.502070    3      1      
iter:   4  15:49:47  -4.63  -3.61  -423.503894    3      1      
iter:   5  15:54:26  -5.59  -3.81  -423.503886    2      1      
iter:   6  15:59:06  -6.07  -4.47  -423.503742    2      1      
iter:   7  16:03:46  -6.38  -4.64  -423.503664    2      1      
iter:   8  16:08:26  -6.80  -4.90  -423.503662    2      1      
iter:   9  16:13:06  -7.17  -4.89  -423.503508    2      1      
iter:  10  16:17:47  -7.51  -5.08  -423.503607    2      1      

Converged after 10 iterations.

Dipole moment: (-57.409581, -45.882780, -0.203246) |e|*Ang

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

Kinetic:        +14.521349
Potential:     -135.075981
External:        +0.000000
XC:            -313.663930
Entropy (-ST):   -1.714711
Local:          +11.572310
--------------------------
Free energy:   -424.360963
Extrapolated:  -423.503607

Fermi level: -6.70856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76509    0.14171
  0   346     -6.76145    0.13983
  0   347     -6.71618    0.11535
  0   348     -6.68845    0.09998

  1   345     -6.71341    0.22762
  1   346     -6.64582    0.15472
  1   347     -6.62106    0.13077
  1   348     -6.58503    0.10011



Forces in eV/Ang:
  0 O    -0.00002   -0.02018    1.18383
  1 Pt   -0.00089   -0.03671   -0.39104
  2 Pt   -0.00043   -0.01861   -0.44021
  3 O    -1.68333    0.00102   -0.71620
  4 O     1.68333    0.00102   -0.71641
  5 O    -0.00309    0.01564   -1.37490
  6 O     0.00041   -0.00261    1.77029
  7 Pt   -0.00051   -0.00537    0.48109
  8 Pt    0.00401   -0.14960    0.69292
  9 O    -1.57103   -0.00566    0.02588
 10 O     1.57192   -0.00091    0.03025
 11 O     0.00533    0.07638   -0.44524
 12 O     0.00676    0.04806    0.03236
 13 Pt   -0.00015   -0.01608   -0.00081
 14 Pt    0.00481    0.00978   -0.01353
 15 O     0.00493   -0.00533   -0.00284
 16 O    -0.00495   -0.00581   -0.00397
 17 O     0.00236   -0.00684   -0.00446
 18 O     0.00076    0.01026   -0.00627
 19 Pt   -0.00666   -0.00181    0.00841
 20 Pt    0.00183    0.02826    0.01088
 21 O     0.02778    0.02291   -0.01556
 22 O    -0.01422    0.00389    0.01484
 23 O    -0.00024   -0.00858   -0.01013
 24 O     0.00013    0.00113    1.16308
 25 Pt   -0.00070    0.01876   -0.40462
 26 Pt   -0.00006   -0.00153   -0.43897
 27 O    -1.68836    0.01397   -0.71655
 28 O     1.68829    0.01397   -0.71669
 29 O     0.00062   -0.04901   -1.35034
 30 O     0.00001    0.00711    1.82984
 31 Pt    0.00093    0.01261    0.51069
 32 Pt    0.00340    0.17079    0.67287
 33 O    -1.61058   -0.01130    0.10582
 34 O     1.61157   -0.01723    0.10996
 35 O    -0.00132   -0.01688   -0.42994
 36 O     0.00102   -0.01797   -0.00303
 37 Pt    0.00354   -0.07015   -0.01969
 38 Pt    0.00427   -0.00964   -0.00410
 39 O    -0.00608   -0.00785    0.00254
 40 O     0.00786   -0.00681   -0.00710
 41 O    -0.00513   -0.00386    0.14636
 42 O     0.00189    0.01064   -0.01172
 43 Pt    0.00090   -0.02375   -0.03995
 44 Pt    0.00855   -0.00494   -0.05815
 45 O     0.01882   -0.05190   -0.02467
 46 O    -0.02620   -0.05053   -0.01638
 47 O    -0.00777    0.03148    0.00013
 48 O     0.00002    0.01827    1.17473
 49 Pt   -0.00027    0.01994   -0.39370
 50 Pt   -0.00012    0.01890   -0.43570
 51 O    -1.69189   -0.01489   -0.71556
 52 O     1.69185   -0.01486   -0.71538
 53 O     0.00010    0.02747   -1.44793
 54 O    -0.00018    0.00189    1.75904
 55 Pt    0.00511   -0.02154    0.53048
 56 Pt    0.00303   -0.00819    0.73916
 57 O    -1.60587    0.01805    0.05040
 58 O     1.60532    0.01861    0.04636
 59 O    -0.00518   -0.01678   -0.58225
 60 O    -0.00026   -0.01961    0.00468
 61 Pt    0.00118    0.07543    0.00723
 62 Pt    0.00218   -0.02039    0.03009
 63 O    -0.00000   -0.00300   -0.00975
 64 O    -0.00260   -0.00754   -0.00527
 65 O    -0.00808   -0.03035   -0.01097
 66 O    -0.01756    0.01715    0.00048
 67 Pt   -0.00239   -0.03854   -0.04258
 68 Pt    0.01339    0.07598   -0.45943
 69 O     0.01256    0.00671   -0.02500
 70 O     0.00059    0.01907    0.01865
 71 O     0.00489    0.00631   -0.00552
 72 N     0.05984   -0.31165   -0.23476
 73 N    -0.07170    0.28682    0.54867
 74 O     0.03120   -0.09297   -0.11193
 75 O    -0.01364   -0.01583    0.36891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250831    6.505129   25.649904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249462    5.657802   24.886814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228625    4.749237   24.107495    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277577    8.215263   23.020246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:23:32  -4.79   +inf  -423.511100    3      1      
iter:   2  17:28:13  -3.95  -3.10  -423.815894    3      1      
iter:   3  17:32:53  -4.24  -2.34  -423.522603    3      1      
iter:   4  17:37:33  -4.34  -3.07  -423.503320    3      1      
iter:   5  17:42:14  -5.18  -4.06  -423.504011    2      1      
iter:   6  17:46:53  -5.76  -4.56  -423.504011    2      1      
iter:   7  17:51:34  -6.31  -4.87  -423.503985    2      1      
iter:   8  17:56:13  -6.68  -4.92  -423.503919    2      1      
iter:   9  18:00:52  -7.18  -5.06  -423.503950    2      1      
iter:  10  18:05:31  -7.46  -4.89  -423.503994    2      1      

Converged after 10 iterations.

Dipole moment: (-57.409550, -45.884417, -0.204829) |e|*Ang

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

Kinetic:        +14.386794
Potential:     -134.965002
External:        +0.000000
XC:            -313.640953
Entropy (-ST):   -1.714768
Local:          +11.572551
--------------------------
Free energy:   -424.361378
Extrapolated:  -423.503994

Fermi level: -6.70950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76620    0.14179
  0   346     -6.76258    0.13992
  0   347     -6.71708    0.11532
  0   348     -6.68928    0.09992

  1   345     -6.71440    0.22766
  1   346     -6.64684    0.15479
  1   347     -6.62208    0.13084
  1   348     -6.58600    0.10013



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18351
  1 Pt   -0.00089   -0.03672   -0.39011
  2 Pt   -0.00043   -0.01862   -0.43930
  3 O    -1.68247    0.00101   -0.71583
  4 O     1.68248    0.00101   -0.71604
  5 O    -0.00310    0.01558   -1.37404
  6 O     0.00041   -0.00261    1.77522
  7 Pt   -0.00051   -0.00533    0.48380
  8 Pt    0.00401   -0.14954    0.69508
  9 O    -1.57100   -0.00562    0.02786
 10 O     1.57189   -0.00087    0.03224
 11 O     0.00533    0.07641   -0.44343
 12 O     0.00673    0.04846    0.03336
 13 Pt   -0.00018   -0.01606    0.00102
 14 Pt    0.00482    0.00980   -0.01250
 15 O     0.00481   -0.00527   -0.00170
 16 O    -0.00483   -0.00575   -0.00284
 17 O     0.00223   -0.00674   -0.00225
 18 O     0.00077    0.01056   -0.00599
 19 Pt   -0.00667   -0.00248    0.00932
 20 Pt    0.00183    0.02760    0.01156
 21 O     0.02688    0.02103   -0.01479
 22 O    -0.01332    0.00196    0.01578
 23 O    -0.00024   -0.00858   -0.01083
 24 O     0.00013    0.00114    1.16275
 25 Pt   -0.00070    0.01876   -0.40368
 26 Pt   -0.00006   -0.00151   -0.43808
 27 O    -1.68750    0.01400   -0.71617
 28 O     1.68744    0.01399   -0.71630
 29 O     0.00062   -0.04898   -1.34946
 30 O     0.00001    0.00709    1.83479
 31 Pt    0.00093    0.01260    0.51350
 32 Pt    0.00340    0.17077    0.67494
 33 O    -1.61053   -0.01131    0.10776
 34 O     1.61152   -0.01724    0.11191
 35 O    -0.00131   -0.01691   -0.42812
 36 O     0.00102   -0.01814   -0.00196
 37 Pt    0.00353   -0.07012   -0.01784
 38 Pt    0.00427   -0.00965   -0.00305
 39 O    -0.00630   -0.00786    0.00339
 40 O     0.00808   -0.00682   -0.00624
 41 O    -0.00507   -0.00395    0.14851
 42 O     0.00189    0.01043   -0.01147
 43 Pt    0.00089   -0.02376   -0.04042
 44 Pt    0.00857   -0.00416   -0.05643
 45 O     0.01819   -0.05192   -0.02492
 46 O    -0.02558   -0.05058   -0.01667
 47 O    -0.00782    0.03146   -0.00059
 48 O     0.00003    0.01829    1.17445
 49 Pt   -0.00027    0.01994   -0.39276
 50 Pt   -0.00012    0.01890   -0.43482
 51 O    -1.69103   -0.01491   -0.71517
 52 O     1.69099   -0.01487   -0.71498
 53 O     0.00009    0.02748   -1.44711
 54 O    -0.00018    0.00190    1.76387
 55 Pt    0.00511   -0.02158    0.53322
 56 Pt    0.00303   -0.00818    0.74116
 57 O    -1.60584    0.01802    0.05236
 58 O     1.60529    0.01858    0.04832
 59 O    -0.00518   -0.01678   -0.58041
 60 O    -0.00024   -0.01963    0.00657
 61 Pt    0.00119    0.07518    0.00923
 62 Pt    0.00218   -0.02039    0.03121
 63 O    -0.00012   -0.00306   -0.00865
 64 O    -0.00248   -0.00760   -0.00421
 65 O    -0.00801   -0.03001   -0.01100
 66 O    -0.01754    0.01708    0.00080
 67 Pt   -0.00241   -0.03779   -0.04164
 68 Pt    0.01414    0.07606   -0.40912
 69 O     0.01215    0.00778   -0.02522
 70 O     0.00106    0.02028    0.01867
 71 O     0.00494    0.00633   -0.00648
 72 N     0.05947   -0.31807   -0.24609
 73 N    -0.08309    0.29228    0.57033
 74 O     0.03417   -0.09490   -0.12049
 75 O    -0.01102   -0.01523    0.31836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251149    6.504754   25.650094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249957    5.657883   24.886416    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228193    4.748457   24.108108    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277779    8.214704   23.021904    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:20:45  -4.74   +inf  -423.514798    3      1      
iter:   2  19:25:25  -3.64  -2.98  -424.257889    3      1      
iter:   3  19:30:04  -3.69  -2.17  -423.520623    3      1      
iter:   4  19:34:43  -4.57  -2.99  -423.505251    3      1      
iter:   5  19:39:22  -5.37  -3.69  -423.504626    3      1      
iter:   6  19:44:01  -5.80  -4.31  -423.504197    2      1      
iter:   7  19:48:39  -6.29  -4.34  -423.504452    2      1      
iter:   8  19:53:18  -6.66  -4.52  -423.504298    2      1      
iter:   9  19:57:57  -6.97  -4.74  -423.504222    2      1      
iter:  10  20:02:35  -7.19  -4.83  -423.504177    2      1      
iter:  11  20:07:14  -7.57  -4.96  -423.504119    2      1      

Converged after 11 iterations.

Dipole moment: (-57.409462, -45.885678, -0.205822) |e|*Ang

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

Kinetic:        +14.239546
Potential:     -134.840899
External:        +0.000000
XC:            -313.618471
Entropy (-ST):   -1.715071
Local:          +11.573240
--------------------------
Free energy:   -424.361655
Extrapolated:  -423.504119

Fermi level: -6.71011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76676    0.14177
  0   346     -6.76313    0.13990
  0   347     -6.71780    0.11538
  0   348     -6.68994    0.09995

  1   345     -6.71504    0.22771
  1   346     -6.64744    0.15479
  1   347     -6.62273    0.13087
  1   348     -6.58666    0.10018



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18372
  1 Pt   -0.00089   -0.03670   -0.38995
  2 Pt   -0.00043   -0.01863   -0.43912
  3 O    -1.68221    0.00100   -0.71601
  4 O     1.68222    0.00100   -0.71622
  5 O    -0.00310    0.01558   -1.37493
  6 O     0.00041   -0.00259    1.77499
  7 Pt   -0.00051   -0.00531    0.48271
  8 Pt    0.00401   -0.14949    0.69438
  9 O    -1.57113   -0.00560    0.02645
 10 O     1.57202   -0.00085    0.03083
 11 O     0.00533    0.07643   -0.44532
 12 O     0.00675    0.04869    0.03169
 13 Pt   -0.00021   -0.01557   -0.00029
 14 Pt    0.00482    0.00971   -0.01366
 15 O     0.00459   -0.00527   -0.00273
 16 O    -0.00460   -0.00576   -0.00387
 17 O     0.00209   -0.00661   -0.00313
 18 O     0.00077    0.01018   -0.00663
 19 Pt   -0.00677   -0.00266    0.00922
 20 Pt    0.00186    0.02697    0.01184
 21 O     0.02714    0.02118   -0.01379
 22 O    -0.01349    0.00202    0.01694
 23 O    -0.00025   -0.00881   -0.01056
 24 O     0.00014    0.00114    1.16297
 25 Pt   -0.00070    0.01875   -0.40350
 26 Pt   -0.00006   -0.00151   -0.43788
 27 O    -1.68723    0.01398   -0.71636
 28 O     1.68717    0.01397   -0.71649
 29 O     0.00061   -0.04898   -1.35034
 30 O     0.00001    0.00709    1.83455
 31 Pt    0.00093    0.01259    0.51237
 32 Pt    0.00340    0.17078    0.67421
 33 O    -1.61067   -0.01131    0.10633
 34 O     1.61166   -0.01725    0.11048
 35 O    -0.00131   -0.01694   -0.43000
 36 O     0.00106   -0.01815   -0.00352
 37 Pt    0.00353   -0.07013   -0.01909
 38 Pt    0.00426   -0.00956   -0.00416
 39 O    -0.00647   -0.00785    0.00233
 40 O     0.00825   -0.00681   -0.00729
 41 O    -0.00501   -0.00399    0.14779
 42 O     0.00189    0.01084   -0.01207
 43 Pt    0.00087   -0.02377   -0.04092
 44 Pt    0.00861   -0.00346   -0.05544
 45 O     0.01832   -0.05189   -0.02472
 46 O    -0.02572   -0.05057   -0.01650
 47 O    -0.00789    0.03174   -0.00026
 48 O     0.00003    0.01826    1.17466
 49 Pt   -0.00027    0.01994   -0.39260
 50 Pt   -0.00012    0.01890   -0.43465
 51 O    -1.69078   -0.01488   -0.71537
 52 O     1.69074   -0.01484   -0.71518
 53 O     0.00009    0.02747   -1.44804
 54 O    -0.00018    0.00188    1.76360
 55 Pt    0.00511   -0.02160    0.53210
 56 Pt    0.00304   -0.00819    0.74054
 57 O    -1.60597    0.01800    0.05096
 58 O     1.60542    0.01857    0.04692
 59 O    -0.00518   -0.01678   -0.58244
 60 O    -0.00020   -0.01967    0.00513
 61 Pt    0.00120    0.07446    0.00801
 62 Pt    0.00217   -0.02037    0.03034
 63 O    -0.00035   -0.00308   -0.00969
 64 O    -0.00225   -0.00762   -0.00524
 65 O    -0.00808   -0.02958   -0.01313
 66 O    -0.01755    0.01706    0.00018
 67 Pt   -0.00247   -0.03754   -0.04164
 68 Pt    0.01495    0.07588   -0.36742
 69 O     0.01286    0.00677   -0.02503
 70 O     0.00049    0.01946    0.01903
 71 O     0.00496    0.00623   -0.00668
 72 N     0.06169   -0.31893   -0.25486
 73 N    -0.09348    0.28875    0.58647
 74 O     0.03782   -0.09214   -0.12334
 75 O    -0.00849   -0.01427    0.26588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251435    6.504340   25.650290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250459    5.658015   24.886030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227674    4.747641   24.108896    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277952    8.214142   23.023763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:13  -4.78   +inf  -423.511077    3      1      
iter:   2  21:17:53  -4.00  -3.17  -423.837750    3      1      
iter:   3  21:22:33  -4.13  -2.34  -423.502916    3      1      
iter:   4  21:27:13  -4.90  -3.51  -423.505521    3      1      
iter:   5  21:31:53  -5.79  -3.75  -423.504771    2      1      
iter:   6  21:36:32  -6.29  -4.27  -423.504536    2      1      
iter:   7  21:41:13  -6.51  -4.54  -423.504455    2      1      
iter:   8  21:45:52  -6.79  -4.80  -423.504472    2      1      
iter:   9  21:50:33  -7.07  -4.74  -423.504215    2      1      
iter:  10  21:55:13  -7.32  -4.76  -423.504399    2      1      
iter:  11  21:59:53  -7.75  -4.87  -423.504263    2      1      

Converged after 11 iterations.

Dipole moment: (-57.409457, -45.887332, -0.207221) |e|*Ang

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

Kinetic:        +14.102681
Potential:     -134.726683
External:        +0.000000
XC:            -313.596913
Entropy (-ST):   -1.715227
Local:          +11.574266
--------------------------
Free energy:   -424.361877
Extrapolated:  -423.504263

Fermi level: -6.71125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76788    0.14176
  0   346     -6.76425    0.13988
  0   347     -6.71909    0.11546
  0   348     -6.69118    0.10000

  1   345     -6.71621    0.22773
  1   346     -6.64856    0.15477
  1   347     -6.62390    0.13090
  1   348     -6.58783    0.10020



Forces in eV/Ang:
  0 O    -0.00002   -0.02019    1.18369
  1 Pt   -0.00089   -0.03670   -0.38977
  2 Pt   -0.00043   -0.01862   -0.43876
  3 O    -1.68220    0.00101   -0.71601
  4 O     1.68221    0.00101   -0.71622
  5 O    -0.00309    0.01555   -1.37498
  6 O     0.00040   -0.00262    1.77515
  7 Pt   -0.00051   -0.00535    0.48295
  8 Pt    0.00401   -0.14950    0.69477
  9 O    -1.57129   -0.00563    0.02660
 10 O     1.57218   -0.00088    0.03098
 11 O     0.00533    0.07639   -0.44509
 12 O     0.00674    0.04877    0.03172
 13 Pt   -0.00024   -0.01552   -0.00018
 14 Pt    0.00481    0.00972   -0.01391
 15 O     0.00467   -0.00531   -0.00263
 16 O    -0.00468   -0.00580   -0.00377
 17 O     0.00216   -0.00669   -0.00471
 18 O     0.00077    0.01039   -0.00632
 19 Pt   -0.00680   -0.00323    0.00956
 20 Pt    0.00185    0.02659    0.01140
 21 O     0.02648    0.01952   -0.01288
 22 O    -0.01283    0.00034    0.01791
 23 O    -0.00024   -0.00881   -0.01092
 24 O     0.00014    0.00114    1.16294
 25 Pt   -0.00070    0.01875   -0.40334
 26 Pt   -0.00006   -0.00152   -0.43753
 27 O    -1.68723    0.01398   -0.71638
 28 O     1.68717    0.01397   -0.71651
 29 O     0.00061   -0.04897   -1.35035
 30 O     0.00001    0.00712    1.83473
 31 Pt    0.00092    0.01259    0.51261
 32 Pt    0.00340    0.17083    0.67453
 33 O    -1.61081   -0.01130    0.10646
 34 O     1.61181   -0.01724    0.11061
 35 O    -0.00131   -0.01690   -0.42976
 36 O     0.00106   -0.01804   -0.00332
 37 Pt    0.00354   -0.07014   -0.01926
 38 Pt    0.00427   -0.00956   -0.00441
 39 O    -0.00657   -0.00785    0.00244
 40 O     0.00834   -0.00681   -0.00719
 41 O    -0.00504   -0.00379    0.14621
 42 O     0.00189    0.01068   -0.01176
 43 Pt    0.00088   -0.02378   -0.04173
 44 Pt    0.00855   -0.00306   -0.05571
 45 O     0.01816   -0.05194   -0.02499
 46 O    -0.02555   -0.05063   -0.01673
 47 O    -0.00793    0.03167   -0.00077
 48 O     0.00003    0.01826    1.17465
 49 Pt   -0.00027    0.01995   -0.39241
 50 Pt   -0.00012    0.01891   -0.43426
 51 O    -1.69076   -0.01489   -0.71537
 52 O     1.69072   -0.01485   -0.71518
 53 O     0.00009    0.02747   -1.44793
 54 O    -0.00018    0.00188    1.76383
 55 Pt    0.00511   -0.02156    0.53235
 56 Pt    0.00303   -0.00819    0.74080
 57 O    -1.60613    0.01802    0.05111
 58 O     1.60558    0.01858    0.04707
 59 O    -0.00517   -0.01678   -0.58213
 60 O    -0.00021   -0.01963    0.00569
 61 Pt    0.00118    0.07418    0.00828
 62 Pt    0.00217   -0.02036    0.03012
 63 O    -0.00029   -0.00305   -0.00960
 64 O    -0.00231   -0.00758   -0.00516
 65 O    -0.00812   -0.02924   -0.01278
 66 O    -0.01757    0.01705    0.00065
 67 Pt   -0.00251   -0.03688   -0.04139
 68 Pt    0.01580    0.07561   -0.32500
 69 O     0.01260    0.00765   -0.02517
 70 O     0.00081    0.02041    0.01902
 71 O     0.00497    0.00625   -0.00722
 72 N     0.06668   -0.31359   -0.26015
 73 N    -0.10353    0.28100    0.60127
 74 O     0.04158   -0.09262   -0.12605
 75 O    -0.00579   -0.01289    0.22081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251730    6.504001   25.650610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250996    5.658044   24.885538    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227080    4.746771   24.109836    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278098    8.213574   23.026055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:16:36  -4.66   +inf  -423.511547    3      1      
iter:   2  23:21:17  -4.07  -3.22  -423.770505    3      1      
iter:   3  23:25:58  -4.14  -2.39  -423.506110    3      1      
iter:   4  23:30:38  -4.95  -3.18  -423.505886    3      1      
iter:   5  23:35:18  -5.72  -3.77  -423.504831    3      1      
iter:   6  23:39:59  -6.44  -4.13  -423.504581    2      1      
iter:   7  23:44:40  -6.60  -4.40  -423.504400    2      1      
iter:   8  23:49:20  -6.88  -4.68  -423.504471    2      1      
iter:   9  23:53:59  -7.08  -4.54  -423.504130    2      1      
iter:  10  23:58:39  -7.14  -4.70  -423.504288    2      1      
iter:  11  00:03:18  -7.38  -4.71  -423.504152    2      1      
iter:  12  00:07:56  -7.46  -4.88  -423.504197    2      1      

Converged after 12 iterations.

Dipole moment: (-57.409424, -45.889590, -0.208481) |e|*Ang

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

Kinetic:        +13.866418
Potential:     -134.525483
External:        +0.000000
XC:            -313.563362
Entropy (-ST):   -1.715307
Local:          +11.575885
--------------------------
Free energy:   -424.361850
Extrapolated:  -423.504197

Fermi level: -6.71260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76911    0.14169
  0   346     -6.76546    0.13981
  0   347     -6.72064    0.11557
  0   348     -6.69268    0.10008

  1   345     -6.71758    0.22776
  1   346     -6.64984    0.15469
  1   347     -6.62526    0.13091
  1   348     -6.58916    0.10018



Forces in eV/Ang:
  0 O    -0.00002   -0.02019    1.18371
  1 Pt   -0.00089   -0.03668   -0.39025
  2 Pt   -0.00043   -0.01862   -0.43893
  3 O    -1.68316    0.00100   -0.71610
  4 O     1.68316    0.00100   -0.71630
  5 O    -0.00309    0.01553   -1.37491
  6 O     0.00040   -0.00265    1.77275
  7 Pt   -0.00051   -0.00531    0.48211
  8 Pt    0.00401   -0.14946    0.69428
  9 O    -1.57130   -0.00558    0.02652
 10 O     1.57219   -0.00083    0.03090
 11 O     0.00533    0.07639   -0.44514
 12 O     0.00675    0.04899    0.03144
 13 Pt   -0.00026   -0.01527   -0.00018
 14 Pt    0.00482    0.00986   -0.01396
 15 O     0.00493   -0.00529   -0.00269
 16 O    -0.00494   -0.00578   -0.00383
 17 O     0.00228   -0.00665   -0.00578
 18 O     0.00077    0.01051   -0.00594
 19 Pt   -0.00678   -0.00343    0.01080
 20 Pt    0.00184    0.02623    0.01303
 21 O     0.02722    0.01966   -0.01186
 22 O    -0.01360    0.00050    0.01895
 23 O    -0.00024   -0.00862   -0.01100
 24 O     0.00014    0.00114    1.16296
 25 Pt   -0.00070    0.01875   -0.40383
 26 Pt   -0.00006   -0.00151   -0.43771
 27 O    -1.68820    0.01398   -0.71647
 28 O     1.68813    0.01397   -0.71661
 29 O     0.00061   -0.04896   -1.35027
 30 O     0.00001    0.00715    1.83232
 31 Pt    0.00093    0.01258    0.51186
 32 Pt    0.00340    0.17084    0.67394
 33 O    -1.61084   -0.01130    0.10640
 34 O     1.61183   -0.01723    0.11056
 35 O    -0.00131   -0.01690   -0.42982
 36 O     0.00104   -0.01811   -0.00357
 37 Pt    0.00354   -0.07006   -0.01944
 38 Pt    0.00427   -0.00971   -0.00446
 39 O    -0.00654   -0.00786    0.00256
 40 O     0.00832   -0.00682   -0.00706
 41 O    -0.00508   -0.00379    0.14546
 42 O     0.00188    0.01061   -0.01134
 43 Pt    0.00083   -0.02381   -0.04170
 44 Pt    0.00871   -0.00266   -0.05243
 45 O     0.01845   -0.05184   -0.02354
 46 O    -0.02581   -0.05059   -0.01538
 47 O    -0.00806    0.03164   -0.00060
 48 O     0.00003    0.01826    1.17469
 49 Pt   -0.00027    0.01995   -0.39288
 50 Pt   -0.00012    0.01890   -0.43444
 51 O    -1.69172   -0.01488   -0.71545
 52 O     1.69168   -0.01484   -0.71527
 53 O     0.00009    0.02746   -1.44780
 54 O    -0.00018    0.00188    1.76134
 55 Pt    0.00511   -0.02159    0.53150
 56 Pt    0.00303   -0.00818    0.73999
 57 O    -1.60614    0.01798    0.05103
 58 O     1.60560    0.01854    0.04699
 59 O    -0.00517   -0.01677   -0.58208
 60 O    -0.00022   -0.01970    0.00604
 61 Pt    0.00115    0.07354    0.00839
 62 Pt    0.00216   -0.02034    0.03005
 63 O    -0.00005   -0.00308   -0.00966
 64 O    -0.00255   -0.00761   -0.00520
 65 O    -0.00816   -0.02876   -0.01548
 66 O    -0.01758    0.01704    0.00096
 67 Pt   -0.00254   -0.03657   -0.03987
 68 Pt    0.01679    0.07572   -0.25446
 69 O     0.01395    0.00652   -0.02460
 70 O    -0.00044    0.01940    0.01977
 71 O     0.00512    0.00609   -0.00753
 72 N     0.06487   -0.33028   -0.28379
 73 N    -0.11839    0.30193    0.64136
 74 O     0.04618   -0.09537   -0.14168
 75 O    -0.00470   -0.00901    0.12349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252038    6.503565   25.651156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.251217    5.657332   24.885029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227580    4.747106   24.108560    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278306    8.212989   23.026538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:04:14  -4.84   +inf  -423.521103    3      1      
iter:   2  01:08:53  -3.76  -3.03  -424.079086    3      1      
iter:   3  01:13:33  -3.88  -2.21  -423.508244    3      1      
iter:   4  01:18:11  -4.88  -3.28  -423.504887    3      1      
iter:   5  01:22:50  -5.51  -4.13  -423.503979    2      1      
iter:   6  01:27:29  -5.79  -4.28  -423.504415    2      1      
iter:   7  01:32:08  -6.32  -4.33  -423.504194    2      1      
iter:   8  01:36:47  -6.56  -4.44  -423.503997    3      1      
iter:   9  01:41:32  -6.65  -4.71  -423.503916    2      1      
iter:  10  01:46:12  -7.07  -4.97  -423.503860    2      1      
iter:  11  01:50:52  -7.75  -4.60  -423.503925    2      1      

Converged after 11 iterations.

Dipole moment: (-57.409503, -45.890476, -0.207392) |e|*Ang

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

Kinetic:        +13.657521
Potential:     -134.345995
External:        +0.000000
XC:            -313.533570
Entropy (-ST):   -1.715106
Local:          +11.575671
--------------------------
Free energy:   -424.361478
Extrapolated:  -423.503925

Fermi level: -6.71156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76833    0.14183
  0   346     -6.76472    0.13996
  0   347     -6.71942    0.11547
  0   348     -6.69143    0.09996

  1   345     -6.71656    0.22778
  1   346     -6.64890    0.15479
  1   347     -6.62429    0.13097
  1   348     -6.58811    0.10017



Forces in eV/Ang:
  0 O    -0.00002   -0.02019    1.18321
  1 Pt   -0.00089   -0.03668   -0.39059
  2 Pt   -0.00043   -0.01862   -0.43998
  3 O    -1.68189    0.00101   -0.71614
  4 O     1.68189    0.00101   -0.71635
  5 O    -0.00310    0.01553   -1.37470
  6 O     0.00041   -0.00262    1.77596
  7 Pt   -0.00051   -0.00535    0.48367
  8 Pt    0.00401   -0.14945    0.69540
  9 O    -1.57104   -0.00563    0.02719
 10 O     1.57194   -0.00088    0.03157
 11 O     0.00533    0.07639   -0.44407
 12 O     0.00675    0.04965    0.03177
 13 Pt   -0.00024   -0.01538    0.00188
 14 Pt    0.00482    0.00974   -0.01284
 15 O     0.00487   -0.00544   -0.00184
 16 O    -0.00489   -0.00593   -0.00299
 17 O     0.00219   -0.00684   -0.00176
 18 O     0.00081    0.01036   -0.00591
 19 Pt   -0.00680   -0.00396    0.01259
 20 Pt    0.00180    0.02555    0.01530
 21 O     0.02550    0.01712   -0.01166
 22 O    -0.01172   -0.00232    0.01939
 23 O    -0.00018   -0.00875   -0.00984
 24 O     0.00014    0.00112    1.16246
 25 Pt   -0.00070    0.01874   -0.40417
 26 Pt   -0.00006   -0.00152   -0.43876
 27 O    -1.68693    0.01399   -0.71650
 28 O     1.68686    0.01398   -0.71663
 29 O     0.00062   -0.04898   -1.35004
 30 O     0.00001    0.00713    1.83554
 31 Pt    0.00093    0.01259    0.51341
 32 Pt    0.00340    0.17086    0.67495
 33 O    -1.61057   -0.01129    0.10703
 34 O     1.61156   -0.01723    0.11119
 35 O    -0.00132   -0.01691   -0.42872
 36 O     0.00102   -0.01835   -0.00317
 37 Pt    0.00352   -0.07011   -0.01805
 38 Pt    0.00427   -0.00959   -0.00335
 39 O    -0.00655   -0.00785    0.00305
 40 O     0.00833   -0.00682   -0.00658
 41 O    -0.00501   -0.00363    0.14968
 42 O     0.00193    0.01069   -0.01126
 43 Pt    0.00098   -0.02403   -0.03960
 44 Pt    0.00852   -0.00114   -0.05325
 45 O     0.01779   -0.05226   -0.02415
 46 O    -0.02533   -0.05076   -0.01568
 47 O    -0.00770    0.03188    0.00067
 48 O     0.00002    0.01826    1.17418
 49 Pt   -0.00027    0.01995   -0.39322
 50 Pt   -0.00012    0.01891   -0.43547
 51 O    -1.69044   -0.01490   -0.71549
 52 O     1.69040   -0.01486   -0.71531
 53 O     0.00009    0.02747   -1.44764
 54 O    -0.00018    0.00188    1.76470
 55 Pt    0.00511   -0.02157    0.53307
 56 Pt    0.00303   -0.00817    0.74097
 57 O    -1.60588    0.01802    0.05170
 58 O     1.60534    0.01858    0.04766
 59 O    -0.00518   -0.01676   -0.58110
 60 O    -0.00023   -0.01973    0.00668
 61 Pt    0.00116    0.07347    0.01068
 62 Pt    0.00217   -0.02033    0.03150
 63 O    -0.00011   -0.00294   -0.00887
 64 O    -0.00249   -0.00746   -0.00444
 65 O    -0.00810   -0.02838   -0.01422
 66 O    -0.01752    0.01710    0.00116
 67 Pt   -0.00248   -0.03574   -0.03793
 68 Pt    0.01722    0.07460   -0.24218
 69 O     0.01236    0.00864   -0.02587
 70 O     0.00119    0.02166    0.01860
 71 O     0.00491    0.00589   -0.00624
 72 N     0.06491   -0.38980   -0.32102
 73 N    -0.11085    0.37265    0.69540
 74 O     0.05110   -0.09110   -0.15420
 75 O    -0.00353   -0.00893    0.12188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252739    6.502086   25.651857    ( 0.0000,  0.0000,  0.0000)
  73 N      3.251819    5.656544   24.884319    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228051    4.747485   24.107347    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278751    8.211748   23.027995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:51:54  -4.48   +inf  -423.540981    2      1      
iter:   2  02:56:34  -3.23  -2.77  -425.413675    3      1      
iter:   3  03:01:14  -3.41  -1.97  -423.505943    3      1      
iter:   4  03:05:54  -4.37  -3.67  -423.506098    2      1      
iter:   5  03:10:34  -4.72  -3.64  -423.504751    2      1      
iter:   6  03:15:14  -5.23  -4.11  -423.503692    2      1      
iter:   7  03:19:53  -5.77  -4.15  -423.504051    2      1      
iter:   8  03:24:33  -6.08  -4.38  -423.503738    2      1      
iter:   9  03:29:12  -6.54  -4.65  -423.503566    2      1      
iter:  10  03:33:51  -7.07  -4.76  -423.503839    2      1      
iter:  11  03:38:31  -7.18  -4.40  -423.503726    2      1      
iter:  12  03:43:10  -7.44  -4.85  -423.503595    2      1      

Converged after 12 iterations.

Dipole moment: (-57.409469, -45.892119, -0.211574) |e|*Ang

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

Kinetic:        +13.631814
Potential:     -134.331930
External:        +0.000000
XC:            -313.522896
Entropy (-ST):   -1.715326
Local:          +11.577080
--------------------------
Free energy:   -424.361258
Extrapolated:  -423.503595

Fermi level: -6.71457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.77143    0.14188
  0   346     -6.76783    0.14002
  0   347     -6.72247    0.11550
  0   348     -6.69430    0.09989

  1   345     -6.71963    0.22783
  1   346     -6.65197    0.15484
  1   347     -6.62736    0.13103
  1   348     -6.59116    0.10020



Forces in eV/Ang:
  0 O    -0.00002   -0.02020    1.18400
  1 Pt   -0.00089   -0.03665   -0.38964
  2 Pt   -0.00043   -0.01863   -0.43949
  3 O    -1.68102    0.00100   -0.71576
  4 O     1.68102    0.00100   -0.71596
  5 O    -0.00310    0.01553   -1.37549
  6 O     0.00042   -0.00257    1.77743
  7 Pt   -0.00052   -0.00530    0.48368
  8 Pt    0.00401   -0.14933    0.69522
  9 O    -1.57084   -0.00559    0.02625
 10 O     1.57173   -0.00084    0.03064
 11 O     0.00533    0.07646   -0.44566
 12 O     0.00675    0.04969    0.03010
 13 Pt   -0.00027   -0.01496    0.00126
 14 Pt    0.00482    0.00957   -0.01317
 15 O     0.00462   -0.00528   -0.00280
 16 O    -0.00463   -0.00578   -0.00394
 17 O     0.00190   -0.00642   -0.00102
 18 O     0.00082    0.01005   -0.00723
 19 Pt   -0.00699   -0.00417    0.01168
 20 Pt    0.00187    0.02502    0.01337
 21 O     0.02497    0.01714   -0.01065
 22 O    -0.01102   -0.00260    0.02121
 23 O    -0.00019   -0.00924   -0.01134
 24 O     0.00014    0.00113    1.16326
 25 Pt   -0.00070    0.01875   -0.40315
 26 Pt   -0.00006   -0.00152   -0.43829
 27 O    -1.68603    0.01397   -0.71610
 28 O     1.68597    0.01396   -0.71623
 29 O     0.00062   -0.04900   -1.35078
 30 O     0.00002    0.00708    1.83703
 31 Pt    0.00093    0.01258    0.51335
 32 Pt    0.00340    0.17086    0.67476
 33 O    -1.61036   -0.01130    0.10607
 34 O     1.61136   -0.01724    0.11023
 35 O    -0.00131   -0.01697   -0.43030
 36 O     0.00104   -0.01805   -0.00451
 37 Pt    0.00350   -0.07041   -0.01801
 38 Pt    0.00426   -0.00940   -0.00360
 39 O    -0.00644   -0.00785    0.00206
 40 O     0.00822   -0.00681   -0.00754
 41 O    -0.00495   -0.00405    0.15038
 42 O     0.00193    0.01122   -0.01265
 43 Pt    0.00100   -0.02404   -0.04199
 44 Pt    0.00848    0.00004   -0.05634
 45 O     0.01731   -0.05243   -0.02604
 46 O    -0.02489   -0.05093   -0.01750
 47 O    -0.00765    0.03180   -0.00156
 48 O     0.00002    0.01824    1.17496
 49 Pt   -0.00027    0.01994   -0.39226
 50 Pt   -0.00012    0.01891   -0.43504
 51 O    -1.68957   -0.01487   -0.71511
 52 O     1.68953   -0.01483   -0.71492
 53 O     0.00009    0.02746   -1.44856
 54 O    -0.00017    0.00188    1.76607
 55 Pt    0.00511   -0.02162    0.53306
 56 Pt    0.00304   -0.00819    0.74102
 57 O    -1.60567    0.01799    0.05075
 58 O     1.60513    0.01855    0.04672
 59 O    -0.00519   -0.01678   -0.58286
 60 O    -0.00017   -0.01960    0.00522
 61 Pt    0.00121    0.07296    0.01036
 62 Pt    0.00216   -0.02032    0.03141
 63 O    -0.00034   -0.00313   -0.00981
 64 O    -0.00227   -0.00766   -0.00538
 65 O    -0.00811   -0.02765   -0.01621
 66 O    -0.01749    0.01691   -0.00044
 67 Pt   -0.00258   -0.03547   -0.03954
 68 Pt    0.01803    0.07391   -0.20848
 69 O     0.01305    0.00698   -0.02844
 70 O     0.00070    0.02045    0.01705
 71 O     0.00497    0.00632   -0.00847
 72 N     0.06348   -0.43354   -0.36956
 73 N    -0.11665    0.45097    0.76636
 74 O     0.04959   -0.12773   -0.18519
 75 O    -0.00365   -0.00223    0.08818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254466    6.498282   25.652803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252487    5.654881   24.884062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229525    4.748685   24.103946    ( 0.0000,  0.0000,  0.0000)
  75 O      3.279769    8.209182   23.030111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:35:03  -3.89   +inf  -423.589151    3      1      
iter:   2  04:39:43  -2.92  -2.61  -427.025303    4      1      
iter:   3  04:44:22  -3.20  -1.85  -423.530551    3      1      
iter:   4  04:49:02  -3.70  -2.90  -423.509223    3      1      
iter:   5  04:53:41  -4.52  -3.60  -423.506410    3      1      
iter:   6  04:58:19  -4.82  -3.74  -423.504666    2      1      
iter:   7  05:02:58  -5.40  -3.91  -423.505151    2      1      
iter:   8  05:07:37  -5.59  -4.14  -423.504364    2      1      
iter:   9  05:12:16  -6.06  -4.29  -423.504181    2      1      
iter:  10  05:16:54  -6.38  -4.35  -423.504603    2      1      
iter:  11  05:21:33  -6.56  -4.48  -423.504635    2      1      
iter:  12  05:26:11  -7.19  -4.20  -423.504432    2      1      
iter:  13  05:30:50  -7.02  -4.67  -423.504357    2      1      
iter:  14  05:35:29  -6.80  -4.53  -423.504635    2      1      
iter:  15  05:40:08  -7.18  -4.57  -423.504437    2      1      
iter:  16  05:44:47  -7.76  -4.93  -423.504462    2      1      

Converged after 16 iterations.

Dipole moment: (-57.409546, -45.894701, -0.210840) |e|*Ang

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

Kinetic:        +13.546346
Potential:     -134.244508
External:        +0.000000
XC:            -313.525112
Entropy (-ST):   -1.715366
Local:          +11.576495
--------------------------
Free energy:   -424.362145
Extrapolated:  -423.504462

Fermi level: -6.71451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.77109    0.14173
  0   346     -6.76746    0.13986
  0   347     -6.72288    0.11576
  0   348     -6.69448    0.10002

  1   345     -6.71956    0.22783
  1   346     -6.65173    0.15467
  1   347     -6.62726    0.13099
  1   348     -6.59108    0.10019



Forces in eV/Ang:
  0 O    -0.00002   -0.02017    1.18405
  1 Pt   -0.00088   -0.03665   -0.39043
  2 Pt   -0.00043   -0.01861   -0.43935
  3 O    -1.68318    0.00102   -0.71600
  4 O     1.68319    0.00102   -0.71620
  5 O    -0.00308    0.01549   -1.37497
  6 O     0.00041   -0.00264    1.77194
  7 Pt   -0.00052   -0.00540    0.48181
  8 Pt    0.00400   -0.14928    0.69423
  9 O    -1.57115   -0.00566    0.02642
 10 O     1.57205   -0.00090    0.03081
 11 O     0.00533    0.07640   -0.44520
 12 O     0.00672    0.04988    0.02978
 13 Pt   -0.00024   -0.01532    0.00109
 14 Pt    0.00481    0.00971   -0.01352
 15 O     0.00511   -0.00547   -0.00263
 16 O    -0.00512   -0.00598   -0.00375
 17 O     0.00240   -0.00691   -0.00596
 18 O     0.00081    0.01064   -0.00606
 19 Pt   -0.00713   -0.00471    0.01214
 20 Pt    0.00187    0.02519    0.01306
 21 O     0.02471    0.01601   -0.00928
 22 O    -0.01036   -0.00477    0.02395
 23 O    -0.00011   -0.00907   -0.01187
 24 O     0.00013    0.00110    1.16328
 25 Pt   -0.00070    0.01876   -0.40403
 26 Pt   -0.00006   -0.00153   -0.43817
 27 O    -1.68822    0.01397   -0.71636
 28 O     1.68816    0.01397   -0.71649
 29 O     0.00063   -0.04904   -1.35011
 30 O     0.00001    0.00715    1.83156
 31 Pt    0.00093    0.01258    0.51154
 32 Pt    0.00340    0.17105    0.67359
 33 O    -1.61065   -0.01128    0.10630
 34 O     1.61164   -0.01722    0.11047
 35 O    -0.00132   -0.01691   -0.42982
 36 O     0.00093   -0.01773   -0.00419
 37 Pt    0.00354   -0.07122   -0.01924
 38 Pt    0.00427   -0.00953   -0.00395
 39 O    -0.00632   -0.00785    0.00263
 40 O     0.00810   -0.00680   -0.00697
 41 O    -0.00520   -0.00374    0.14642
 42 O     0.00192    0.01077   -0.01144
 43 Pt    0.00115   -0.02423   -0.04344
 44 Pt    0.00838    0.00219   -0.06376
 45 O     0.01854   -0.05304   -0.02461
 46 O    -0.02619   -0.05143   -0.01562
 47 O    -0.00735    0.03123   -0.00306
 48 O     0.00002    0.01823    1.17502
 49 Pt   -0.00027    0.01996   -0.39305
 50 Pt   -0.00012    0.01890   -0.43484
 51 O    -1.69173   -0.01489   -0.71535
 52 O     1.69169   -0.01485   -0.71516
 53 O     0.00011    0.02747   -1.44774
 54 O    -0.00018    0.00188    1.76071
 55 Pt    0.00510   -0.02154    0.53121
 56 Pt    0.00303   -0.00820    0.73945
 57 O    -1.60597    0.01805    0.05096
 58 O     1.60544    0.01861    0.04693
 59 O    -0.00517   -0.01678   -0.58207
 60 O    -0.00023   -0.01931    0.00555
 61 Pt    0.00116    0.07296    0.01039
 62 Pt    0.00213   -0.02028    0.03093
 63 O     0.00008   -0.00298   -0.00962
 64 O    -0.00269   -0.00751   -0.00512
 65 O    -0.00823   -0.02582   -0.01676
 66 O    -0.01752    0.01690    0.00096
 67 Pt   -0.00276   -0.03466   -0.04007
 68 Pt    0.01926    0.07210   -0.14717
 69 O     0.01506    0.00518   -0.03245
 70 O    -0.00073    0.01984    0.01498
 71 O     0.00550    0.00657   -0.00967
 72 N     0.03928   -0.36178   -0.32546
 73 N    -0.12126    0.42936    0.72089
 74 O     0.04017   -0.15748   -0.20095
 75 O    -0.01105    0.02060    0.00930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256390    6.494102   25.654136    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252820    5.652768   24.884415    ( 0.0000,  0.0000,  0.0000)
  74 O      3.231960    4.750545   24.098586    ( 0.0000,  0.0000,  0.0000)
  75 O      3.280800    8.206962   23.031677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:34  -3.73   +inf  -423.507708    3      1      
iter:   2  06:36:14  -4.21  -3.31  -423.587991    3      1      
iter:   3  06:40:54  -4.61  -2.61  -423.512441    3      1      
iter:   4  06:45:33  -4.73  -3.27  -423.504591    3      1      
iter:   5  06:50:12  -5.21  -3.90  -423.506451    3      1      
iter:   6  06:54:51  -5.43  -4.07  -423.505285    3      1      
iter:   7  06:59:31  -6.08  -4.18  -423.505386    2      1      
iter:   8  07:04:10  -6.20  -4.44  -423.505674    2      1      
iter:   9  07:08:49  -6.17  -4.57  -423.505442    3      1      
iter:  10  07:13:28  -6.72  -4.84  -423.505672    2      1      
iter:  11  07:18:07  -7.07  -4.35  -423.505524    2      1      
iter:  12  07:22:46  -7.33  -4.88  -423.505494    2      1      
iter:  13  07:27:26  -7.44  -5.02  -423.505543    2      1      

Converged after 13 iterations.

Dipole moment: (-57.409863, -45.895790, -0.208900) |e|*Ang

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

Kinetic:        +13.436720
Potential:     -134.144614
External:        +0.000000
XC:            -313.516390
Entropy (-ST):   -1.715430
Local:          +11.576456
--------------------------
Free energy:   -424.363258
Extrapolated:  -423.505543

Fermi level: -6.71321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76974    0.14171
  0   346     -6.76610    0.13983
  0   347     -6.72183    0.11590
  0   348     -6.69314    0.10000

  1   345     -6.71829    0.22787
  1   346     -6.65039    0.15463
  1   347     -6.62598    0.13101
  1   348     -6.58975    0.10017



Forces in eV/Ang:
  0 O    -0.00002   -0.02019    1.18391
  1 Pt   -0.00088   -0.03659   -0.39090
  2 Pt   -0.00043   -0.01859   -0.43946
  3 O    -1.68335    0.00103   -0.71616
  4 O     1.68336    0.00103   -0.71635
  5 O    -0.00307    0.01543   -1.37473
  6 O     0.00041   -0.00272    1.77118
  7 Pt   -0.00052   -0.00537    0.48179
  8 Pt    0.00399   -0.14917    0.69443
  9 O    -1.57123   -0.00566    0.02650
 10 O     1.57214   -0.00090    0.03089
 11 O     0.00533    0.07636   -0.44476
 12 O     0.00671    0.05076    0.03027
 13 Pt   -0.00027   -0.01527    0.00154
 14 Pt    0.00482    0.00999   -0.01344
 15 O     0.00532   -0.00548   -0.00253
 16 O    -0.00532   -0.00598   -0.00367
 17 O     0.00246   -0.00672   -0.00761
 18 O     0.00082    0.01071   -0.00564
 19 Pt   -0.00746   -0.00442    0.01231
 20 Pt    0.00185    0.02564    0.01385
 21 O     0.02436    0.01425   -0.00779
 22 O    -0.00933   -0.00749    0.02627
 23 O    -0.00009   -0.00870   -0.01082
 24 O     0.00013    0.00109    1.16314
 25 Pt   -0.00070    0.01874   -0.40456
 26 Pt   -0.00006   -0.00156   -0.43835
 27 O    -1.68842    0.01399   -0.71652
 28 O     1.68835    0.01398   -0.71665
 29 O     0.00064   -0.04907   -1.34997
 30 O     0.00001    0.00716    1.83078
 31 Pt    0.00093    0.01254    0.51168
 32 Pt    0.00340    0.17111    0.67372
 33 O    -1.61070   -0.01131    0.10646
 34 O     1.61170   -0.01725    0.11064
 35 O    -0.00132   -0.01694   -0.42931
 36 O     0.00090   -0.01726   -0.00378
 37 Pt    0.00353   -0.07226   -0.01945
 38 Pt    0.00428   -0.00976   -0.00390
 39 O    -0.00632   -0.00784    0.00273
 40 O     0.00811   -0.00679   -0.00688
 41 O    -0.00529   -0.00460    0.14795
 42 O     0.00192    0.01081   -0.01088
 43 Pt    0.00129   -0.02425   -0.04315
 44 Pt    0.00841    0.00614   -0.06432
 45 O     0.01895   -0.05369   -0.02409
 46 O    -0.02677   -0.05203   -0.01502
 47 O    -0.00718    0.03129   -0.00175
 48 O     0.00003    0.01824    1.17487
 49 Pt   -0.00026    0.01997   -0.39357
 50 Pt   -0.00012    0.01890   -0.43494
 51 O    -1.69191   -0.01492   -0.71550
 52 O     1.69187   -0.01488   -0.71531
 53 O     0.00011    0.02751   -1.44744
 54 O    -0.00017    0.00196    1.76007
 55 Pt    0.00510   -0.02155    0.53124
 56 Pt    0.00302   -0.00817    0.73932
 57 O    -1.60602    0.01809    0.05108
 58 O     1.60549    0.01865    0.04705
 59 O    -0.00517   -0.01671   -0.58163
 60 O    -0.00024   -0.01988    0.00615
 61 Pt    0.00111    0.07283    0.01079
 62 Pt    0.00214   -0.02027    0.03109
 63 O     0.00012   -0.00303   -0.00965
 64 O    -0.00271   -0.00756   -0.00518
 65 O    -0.00848   -0.02398   -0.01689
 66 O    -0.01753    0.01690    0.00120
 67 Pt   -0.00318   -0.03480   -0.03815
 68 Pt    0.02087    0.06829   -0.11158
 69 O     0.01632    0.00452   -0.03385
 70 O    -0.00129    0.02023    0.01468
 71 O     0.00561    0.00594   -0.00871
 72 N     0.01286   -0.27082   -0.26590
 73 N    -0.10412    0.34588    0.60194
 74 O     0.02884   -0.12359   -0.14609
 75 O    -0.01859    0.03461   -0.02871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pt     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pt     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pt     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pt     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.261889    1.620970   16.576982    ( 0.0000,  0.0000,  0.0000)
  13 Pt     3.254160   -0.004263   17.816727    ( 0.0000,  0.0000,  0.0000)
  14 Pt     0.001280    1.642453   17.864876    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236796    0.004075   17.841176    ( 0.0000,  0.0000,  0.0000)
  16 O      5.271628    0.001918   17.840998    ( 0.0000,  0.0000,  0.0000)
  17 O      3.275783    1.646720   19.044615    ( 0.0000,  0.0000,  0.0000)
  18 O      0.004118    1.654941   19.899638    ( 0.0000,  0.0000,  0.0000)
  19 Pt     0.001688    0.009788   21.125806    ( 0.0000,  0.0000,  0.0000)
  20 Pt     3.252486    1.671285   21.130952    ( 0.0000,  0.0000,  0.0000)
  21 O      4.483004    0.020226   21.093038    ( 0.0000,  0.0000,  0.0000)
  22 O      2.023693    0.021355   21.095066    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001229    1.624104   22.355832    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pt     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pt     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pt    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pt     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250439    4.929183   16.579659    ( 0.0000,  0.0000,  0.0000)
  37 Pt     3.254429    3.276116   17.803594    ( 0.0000,  0.0000,  0.0000)
  38 Pt     0.003195    4.911220   17.867221    ( 0.0000,  0.0000,  0.0000)
  39 O      1.240932    3.274491   17.899879    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269464    3.278612   17.896291    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241438    4.904507   19.055530    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000556    4.907205   19.902238    ( 0.0000,  0.0000,  0.0000)
  43 Pt     0.001070    3.284206   21.172558    ( 0.0000,  0.0000,  0.0000)
  44 Pt     3.253357    4.896026   21.134263    ( 0.0000,  0.0000,  0.0000)
  45 O      4.469907    3.282621   21.413731    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035843    3.282097   21.417616    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002286    4.945460   22.359042    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pt     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pt     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pt    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pt     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251323    8.179247   16.564590    ( 0.0000,  0.0000,  0.0000)
  61 Pt     3.253988    6.555732   17.823370    ( 0.0000,  0.0000,  0.0000)
  62 Pt     0.002513    8.183984   17.856251    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237444    6.549907   17.846772    ( 0.0000,  0.0000,  0.0000)
  64 O      5.270666    6.549690   17.855217    ( 0.0000,  0.0000,  0.0000)
  65 O      3.254884    8.186642   19.086825    ( 0.0000,  0.0000,  0.0000)
  66 O      0.012279    8.188251   19.874274    ( 0.0000,  0.0000,  0.0000)
  67 Pt     0.001774    6.557144   21.125558    ( 0.0000,  0.0000,  0.0000)
  68 Pt     3.253496    8.192236   21.205198    ( 0.0000,  0.0000,  0.0000)
  69 O      4.484136    6.548751   21.103294    ( 0.0000,  0.0000,  0.0000)
  70 O      2.023435    6.545813   21.124417    ( 0.0000,  0.0000,  0.0000)
  71 O      0.003577    8.190784   22.327563    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258536    6.489536   25.655719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252817    5.650158   24.885933    ( 0.0000,  0.0000,  0.0000)
  74 O      3.235343    4.753698   24.092271    ( 0.0000,  0.0000,  0.0000)
  75 O      3.281601    8.205477   23.035671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:28:09  -3.51   +inf  -423.514976    3      1      
iter:   2  08:32:49  -3.79  -3.05  -423.785831    3      1      
iter:   3  08:37:28  -4.22  -2.36  -423.524653    3      1      
iter:   4  08:42:07  -4.30  -3.05  -423.504961    3      1      
iter:   5  08:46:47  -4.94  -3.70  -423.507192    3      1      
iter:   6  08:51:26  -5.23  -3.97  -423.506021    3      1      
iter:   7  08:56:05  -5.57  -3.93  -423.506075    2      1      
iter:   8  09:00:44  -5.88  -4.17  -423.506421    2      1      
iter:   9  09:05:24  -5.96  -4.49  -423.506287    3      1      
iter:  10  09:10:04  -6.21  -4.50  -423.506591    2      1      
iter:  11  09:14:43  -6.57  -4.32  -423.506242    2      1      
iter:  12  09:19:23  -6.79  -4.28  -423.506254    2      1      
iter:  13  09:24:03  -7.37  -4.48  -423.506265    2      1      
iter:  14  09:28:43  -7.54  -4.84  -423.506339    2      1      

Converged after 14 iterations.

Dipole moment: (-57.410114, -45.898733, -0.208215) |e|*Ang

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

Kinetic:        +13.257926
Potential:     -133.987272
External:        +0.000000
XC:            -313.496457
Entropy (-ST):   -1.715612
Local:          +11.577269
--------------------------
Free energy:   -424.364145
Extrapolated:  -423.506339

Fermi level: -6.71175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -6.76872    0.14193
  0   346     -6.76513    0.14008
  0   347     -6.72025    0.11583
  0   348     -6.69130    0.09979

  1   345     -6.71692    0.22797
  1   346     -6.64911    0.15481
  1   347     -6.62471    0.13118
  1   348     -6.58832    0.10019


