
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  21.6.0
 |___|_|             

User:   kasv@x164.nifl.fysik.dtu.dk
Date:   Mon Jun 19 11:03:58 2023
Arch:   x86_64
Pid:    3733
Python: 3.8.6
gpaw:   /home/modules/software/GPAW/21.6.0-intel-2020b-libxc-5.1.5-ASE-3.22.0/lib/python3.8/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/21.6.0-intel-2020b-libxc-5.1.5-ASE-3.22.0/lib/python3.8/site-packages/
        _gpaw.cpython-38-x86_64-linux-gnu.so
ase:    /home/modules/software/ASE/3.22.0-intel-2020b/lib/python3.8/site-packages/ase (version 3.22.0)
numpy:  /home/modules/software/SciPy-bundle/2020.11-intel-2020b/lib/python3.8/site-packages/numpy (version 1.19.4)
scipy:  /home/modules/software/SciPy-bundle/2020.11-intel-2020b/lib/python3.8/site-packages/scipy (version 1.5.4)
libxc:  5.1.5
units:  Angstrom and eV
cores: 24
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [2 2 1]
  maxiter: 400
  mode: {ecut: 500.0,
         gammacentered: False,
         name: pw}
  occupations: {fixmagmom: False,
                name: fermi-dirac,
                width: 0.05}
  poissonsolver: {dipolelayer: xy}
  spinpol: False
  xc: RPBE

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

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8.0
  valence: 6
  core: 2
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/O.RPBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  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: 78.0
  valence: 16
  core: 62
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Pt.RPBE.gz
  compensation charges: gauss, rc=0.41, lmax=2
  cutoffs: 2.26(filt), 2.26(core),
  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

Ir-setup:
  name: Iridium
  id: 73b603359d1d5397a85ae3c2440f9033
  Z: 77.0
  valence: 15
  core: 62
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Ir.RPBE.gz
  compensation charges: gauss, rc=0.40, lmax=2
  cutoffs: 2.40(filt), 2.36(core),
  valence states:
                energy  radius
    6s(2.00)    -6.219   1.296
    5p(6.00)   -54.684   1.328
    6p(0.00)    -1.215   1.328
    5d(7.00)    -7.118   1.286
    *s          20.992   1.296
    *d          20.093   1.286

  Using partial waves for Ir as LCAO basis

Rh-setup:
  name: Rhodium
  id: bb5e51c1ab95aff2747db29f2a88fef2
  Z: 45.0
  valence: 15
  core: 30
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Rh.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.48(filt), 2.35(core),
  valence states:
                energy  radius
    5s(1.00)    -4.181   1.270
    4p(6.00)   -50.375   1.381
    5p(0.00)    -0.858   1.381
    4d(8.00)    -5.883   1.244
    *s          23.030   1.270
    *d          21.328   1.244

  Using partial waves for Rh as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Ru-setup:
  name: Ruthenium
  id: 76477906e28f51dc1b29884d53556fe9
  Z: 44.0
  valence: 16
  core: 28
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Ru.RPBE.gz
  compensation charges: gauss, rc=0.39, lmax=2
  cutoffs: 2.16(filt), 1.30(core),
  valence states:
                energy  radius
    4s(2.00)   -76.255   1.281
    5s(1.00)    -4.126   1.281
    4p(6.00)   -46.371   1.286
    5p(0.00)    -0.913   1.286
    4d(7.00)    -5.146   1.254
    *d          22.066   1.254

  Using partial waves for Ru as LCAO basis

Os-setup:
  name: Osmium
  id: bc3f929ea4e4c4832c0201cb0d685b26
  Z: 76.0
  valence: 14
  core: 62
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Os.RPBE.gz
  compensation charges: gauss, rc=0.39, lmax=2
  cutoffs: 2.36(filt), 2.55(core),
  valence states:
                energy  radius
    6s(2.00)    -6.045   1.349
    5p(6.00)   -50.827   1.397
    6p(0.00)    -1.268   1.397
    5d(6.00)    -6.223   1.244
    *s          21.167   1.349
    *d          20.988   1.244

  Using partial waves for Os as LCAO basis

Reference energy: -7156351.012712

Spin-paired calculation

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

Symmetries present (total): 2

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

4 k-points: 2 x 2 x 1 Monkhorst-Pack grid
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.25000000    0.25000000    0.00000000          4/4

Wave functions: Plane wave expansion
  Cutoff energy: 500.000 eV
  Number of coefficients (min, max): 50916, 50916
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.0500 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 35*50*168 grid
  Fine grid: 70*100*336 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 70*100*336 grid
  Using the RPBE Exchange-Correlation functional
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 303.58 MiB
  Calculator: 676.56 MiB
    Density: 9.07 MiB
      Arrays: 2.44 MiB
      Localized functions: 5.68 MiB
      Mixer: 0.96 MiB
    Hamiltonian: 1.77 MiB
      Arrays: 1.59 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.18 MiB
    Wavefunctions: 665.71 MiB
      Arrays psit_nG: 312.32 MiB
      Eigensolver: 340.88 MiB
      Projections: 0.27 MiB
      Projectors: 0.81 MiB
      PW-descriptor: 11.43 MiB

Total number of cores used: 24
Domain decomposition: 2 x 2 x 6

Number of atoms: 72
Number of atomic orbitals: 487
Number of bands in calculation: 402
Number of valence electrons: 662
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
         O         Pd             
          Ru   O     O            
       O   O     RhO              
        Ru   O O   ORu   O        
           Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO         Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
           Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259   -0.000000   16.515312    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.000000   19.772155    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259   -0.000000   19.108624    ( 0.0000,  0.0000,  0.0000)
  10 O      1.271453    1.590245   17.787710    ( 0.0000,  0.0000,  0.0000)
  11 O      5.239064    1.590245   17.787710    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.000000   22.246259    ( 0.0000,  0.0000,  0.0000)
  13 O      4.505227    1.589691   21.034675    ( 0.0000,  0.0000,  0.0000)
  14 O      2.005291    1.589691   21.034675    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.186015   16.512854    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.186999   19.774340    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.183182   19.114973    ( 0.0000,  0.0000,  0.0000)
  25 O      1.272256    4.774986   17.787383    ( 0.0000,  0.0000,  0.0000)
  26 O      5.238261    4.774986   17.787383    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.183040   22.235418    ( 0.0000,  0.0000,  0.0000)
  28 O      4.507272    4.774986   21.039274    ( 0.0000,  0.0000,  0.0000)
  29 O      2.003246    4.774986   21.039274    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.363957   16.512854    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.362973   19.774340    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.366790   19.114973    ( 0.0000,  0.0000,  0.0000)
  40 O      1.271453    7.959727   17.787710    ( 0.0000,  0.0000,  0.0000)
  41 O      5.239064    7.959727   17.787710    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.366932   22.235418    ( 0.0000,  0.0000,  0.0000)
  43 O      4.505227    7.960281   21.034675    ( 0.0000,  0.0000,  0.0000)
  44 O      2.005291    7.960281   21.034675    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.000000   17.791967    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.593067   17.816238    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.000000   21.241695    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.588005   21.111009    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.182753   17.794640    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.774986   17.816371    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.181995   21.241615    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.774986   21.110428    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.367219   17.794640    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.956905   17.816238    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.367977   21.241615    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.961967   21.111009    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:04:22                -560.915963           
iter:   2  11:04:28  -0.76  -1.01  -524.287992           
iter:   3  11:04:33  +0.73  -1.06  -1236.246418           
iter:   4  11:04:39  +0.07  -0.66  -473.615302           
iter:   5  11:04:44  +0.11  -1.13  -508.058954           
iter:   6  11:04:50  -0.58  -1.14  -460.996624           
iter:   7  11:04:56  -1.13  -1.29  -473.553575           
iter:   8  11:05:02  -1.42  -1.23  -476.955465           
iter:   9  11:05:08  -0.65  -1.24  -724.089532           
iter:  10  11:05:13  -1.26  -0.94  -442.556027           
iter:  11  11:05:19  -2.52  -1.41  -442.745300           
iter:  12  11:05:24  -3.25  -1.40  -441.461518           
iter:  13  11:05:30  -3.33  -1.42  -441.855357           
iter:  14  11:05:36  -1.84  -1.41  -465.098031           
iter:  15  11:05:41  -1.68  -1.28  -468.207454           
iter:  16  11:05:47  -2.45  -1.30  -437.247538           
iter:  17  11:05:52  -2.65  -1.49  -440.083930           
iter:  18  11:05:58  -3.15  -1.49  -437.734289           
iter:  19  11:06:04  -3.13  -1.52  -438.477393           
iter:  20  11:06:09  -1.82  -1.54  -460.553823           
iter:  21  11:06:15  -2.51  -1.35  -432.117411           
iter:  22  11:06:20  -3.53  -1.74  -431.213980           
iter:  23  11:06:26  -4.09  -1.82  -431.480510           
iter:  24  11:06:32  -3.32  -1.80  -430.745442           
iter:  25  11:06:37  -2.96  -1.91  -431.337833           
iter:  26  11:06:43  -3.80  -1.90  -430.525474           
iter:  27  11:06:48  -4.19  -2.04  -430.500753           
iter:  28  11:06:54  -3.32  -2.06  -431.122928           
iter:  29  11:07:00  -3.68  -2.01  -430.436730           
iter:  30  11:07:05  -3.63  -2.27  -430.579193           
iter:  31  11:07:11  -4.28  -2.25  -430.373305           
iter:  32  11:07:16  -4.09  -2.44  -430.314312           
iter:  33  11:07:22  -4.56  -2.69  -430.357230           
iter:  34  11:07:28  -4.65  -2.53  -430.302147           
iter:  35  11:07:33  -5.34  -2.90  -430.302030           
iter:  36  11:07:39  -5.20  -2.91  -430.302077           
iter:  37  11:07:44  -5.09  -3.02  -430.303707           
iter:  38  11:07:50  -5.56  -3.09  -430.303585           
iter:  39  11:07:56  -5.69  -3.20  -430.304899           
iter:  40  11:08:01  -5.51  -3.05  -430.305752           
iter:  41  11:08:07  -5.72  -3.16  -430.303522           
iter:  42  11:08:12  -6.03  -3.46  -430.303202           
iter:  43  11:08:18  -6.42  -3.62  -430.303337           
iter:  44  11:08:24  -6.57  -3.61  -430.303361           
iter:  45  11:08:29  -6.21  -3.74  -430.304240           
iter:  46  11:08:35  -6.82  -3.42  -430.303237           
iter:  47  11:08:40  -7.07  -3.87  -430.303299           
iter:  48  11:08:46  -7.02  -3.96  -430.303258           
iter:  49  11:08:52  -7.22  -3.94  -430.303163           
iter:  50  11:08:57  -7.22  -4.07  -430.303192           
iter:  51  11:09:03  -7.33  -4.11  -430.303081           
iter:  52  11:09:08  -7.33  -4.02  -430.303195           
iter:  53  11:09:14  -7.49  -3.96  -430.303068           
iter:  54  11:09:20  -7.70  -4.16  -430.303007           

Converged after 54 iterations.

Dipole moment: (0.000000, -0.090826, 0.207017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:         -0.794799
Potential:     -100.636558
External:        +0.000000
XC:            -323.551900
Entropy (-ST):   -0.539729
Local:           -5.049885
--------------------------
Free energy:   -430.572871
Extrapolated:  -430.303007

Dipole-layer corrected work functions: 6.333664, 5.731173 eV

 Band  Eigenvalues  Occupancy
    0    -74.64162    2.00000
    1    -74.58073    2.00000
    2    -74.47162    2.00000
    3    -74.42973    2.00000
    4    -74.37871    2.00000
    5    -74.36430    2.00000
    6    -74.30456    2.00000
    7    -55.07952    2.00000
    8    -55.03977    2.00000
    9    -54.99207    2.00000
   10    -54.94599    2.00000
   11    -54.88712    2.00000
   12    -54.78811    2.00000
   13    -54.73427    2.00000
   14    -54.65015    2.00000
   15    -54.51502    2.00000
   16    -54.44415    2.00000
   17    -54.35777    2.00000
   18    -54.29554    2.00000
   19    -54.23170    2.00000
   20    -54.06808    2.00000
   21    -53.74422    2.00000
   22    -52.71473    2.00000
   23    -52.68302    2.00000
   24    -52.64117    2.00000
   25    -52.61701    2.00000
   26    -52.50992    2.00000
   27    -52.48427    2.00000
   28    -51.88596    2.00000
   29    -51.68289    2.00000
   30    -51.29726    2.00000
   31    -51.26638    2.00000
   32    -51.23844    2.00000
   33    -51.19553    2.00000
   34    -51.14081    2.00000
   35    -51.12500    2.00000
   36    -51.04580    2.00000
   37    -50.96073    2.00000
   38    -50.92884    2.00000
   39    -50.92560    2.00000
   40    -50.91868    2.00000
   41    -50.90311    2.00000
   42    -50.85812    2.00000
   43    -50.81396    2.00000
   44    -50.75396    2.00000
   45    -50.67775    2.00000
   46    -48.12623    2.00000
   47    -48.11600    2.00000
   48    -47.98842    2.00000
   49    -47.96375    2.00000
   50    -47.83002    2.00000
   51    -47.78022    2.00000
   52    -47.71692    2.00000
   53    -47.65265    2.00000
   54    -47.53569    2.00000
   55    -47.38189    2.00000
   56    -47.27595    2.00000
   57    -47.18670    2.00000
   58    -44.75039    2.00000
   59    -44.70259    2.00000
   60    -44.67971    2.00000
   61    -44.62225    2.00000
   62    -44.61119    2.00000
   63    -44.59976    2.00000
   64    -44.57759    2.00000
   65    -44.51239    2.00000
   66    -44.49780    2.00000
   67    -44.48341    2.00000
   68    -44.42834    2.00000
   69    -44.41849    2.00000
   70    -44.34902    2.00000
   71    -44.30481    2.00000
   72    -44.29204    2.00000
   73    -44.28756    2.00000
   74    -44.23312    2.00000
   75    -44.21805    2.00000
   76    -44.21075    2.00000
   77    -44.17679    2.00000
   78    -44.13540    2.00000
   79    -20.80427    2.00000
   80    -20.55457    2.00000
   81    -20.36653    2.00000
   82    -20.26536    2.00000
   83    -20.19216    2.00000
   84    -20.14843    2.00000
   85    -20.09223    2.00000
   86    -20.00931    2.00000
   87    -19.96749    2.00000
   88    -19.95262    2.00000
   89    -19.87864    2.00000
   90    -19.85949    2.00000
   91    -19.81272    2.00000
   92    -19.79391    2.00000
   93    -19.72783    2.00000
   94    -19.70758    2.00000
   95    -19.68660    2.00000
   96    -19.65261    2.00000
   97    -19.60523    2.00000
   98    -19.60290    2.00000
   99    -19.55054    2.00000
  100    -19.51293    2.00000
  101    -19.49953    2.00000
  102    -19.47747    2.00000
  103    -19.44233    2.00000
  104    -19.43178    2.00000
  105    -19.38972    2.00000
  106    -19.36635    2.00000
  107    -19.30046    2.00000
  108    -19.28999    2.00000
  109    -19.23108    2.00000
  110    -19.20114    2.00000
  111    -19.17051    2.00000
  112    -19.15056    2.00000
  113    -19.11615    2.00000
  114    -19.07990    2.00000
  115    -18.97759    2.00000
  116    -18.96109    2.00000
  117    -18.89295    2.00000
  118    -18.86292    2.00000
  119    -18.80501    2.00000
  120    -18.77157    2.00000
  121    -18.66266    2.00000
  122    -18.63464    2.00000
  123    -18.48431    2.00000
  124    -18.28687    2.00000
  125    -18.22295    2.00000
  126    -18.19097    2.00000
  127     -9.12974    2.00000
  128     -9.08279    2.00000
  129     -8.80079    2.00000
  130     -8.66357    2.00000
  131     -8.55319    2.00000
  132     -8.48693    2.00000
  133     -8.47682    2.00000
  134     -8.33737    2.00000
  135     -8.28538    2.00000
  136     -8.23620    2.00000
  137     -8.18509    2.00000
  138     -8.12868    2.00000
  139     -8.07098    2.00000
  140     -8.01176    2.00000
  141     -7.96537    2.00000
  142     -7.88894    2.00000
  143     -7.86478    2.00000
  144     -7.82797    2.00000
  145     -7.80330    2.00000
  146     -7.77024    2.00000
  147     -7.72255    2.00000
  148     -7.67210    2.00000
  149     -7.62827    2.00000
  150     -7.61739    2.00000
  151     -7.60010    2.00000
  152     -7.57441    2.00000
  153     -7.54438    2.00000
  154     -7.50019    2.00000
  155     -7.47821    2.00000
  156     -7.44458    2.00000
  157     -7.41446    2.00000
  158     -7.38537    2.00000
  159     -7.37877    2.00000
  160     -7.33432    2.00000
  161     -7.30151    2.00000
  162     -7.28351    2.00000
  163     -7.23681    2.00000
  164     -7.17667    2.00000
  165     -7.14545    2.00000
  166     -7.06978    2.00000
  167     -7.00493    2.00000
  168     -6.98522    2.00000
  169     -6.94869    2.00000
  170     -6.91764    2.00000
  171     -6.88374    2.00000
  172     -6.83292    2.00000
  173     -6.79148    2.00000
  174     -6.72979    2.00000
  175     -6.64027    2.00000
  176     -6.60437    2.00000
  177     -6.59488    2.00000
  178     -6.54577    2.00000
  179     -6.50502    2.00000
  180     -6.48518    2.00000
  181     -6.44420    2.00000
  182     -6.38182    2.00000
  183     -6.30601    2.00000
  184     -6.28250    2.00000
  185     -6.19120    2.00000
  186     -6.12543    2.00000
  187     -6.08473    2.00000
  188     -6.05465    2.00000
  189     -6.01496    2.00000
  190     -5.99154    2.00000
  191     -5.92310    2.00000
  192     -5.89414    2.00000
  193     -5.86397    2.00000
  194     -5.85808    2.00000
  195     -5.82182    2.00000
  196     -5.78834    2.00000
  197     -5.76024    2.00000
  198     -5.73340    2.00000
  199     -5.69365    2.00000
  200     -5.61634    2.00000
  201     -5.58183    2.00000
  202     -5.55395    2.00000
  203     -5.53188    2.00000
  204     -5.47609    2.00000
  205     -5.43580    2.00000
  206     -5.42424    2.00000
  207     -5.40134    2.00000
  208     -5.37794    2.00000
  209     -5.34716    2.00000
  210     -5.32089    2.00000
  211     -5.28618    2.00000
  212     -5.21856    2.00000
  213     -5.19979    2.00000
  214     -5.17482    2.00000
  215     -5.13847    2.00000
  216     -5.12969    2.00000
  217     -5.10399    2.00000
  218     -5.07000    2.00000
  219     -5.06119    2.00000
  220     -5.00635    2.00000
  221     -4.97226    2.00000
  222     -4.92103    2.00000
  223     -4.87349    2.00000
  224     -4.86695    2.00000
  225     -4.83503    2.00000
  226     -4.82026    2.00000
  227     -4.80947    2.00000
  228     -4.76403    2.00000
  229     -4.73182    2.00000
  230     -4.69339    2.00000
  231     -4.64645    2.00000
  232     -4.62065    2.00000
  233     -4.57693    2.00000
  234     -4.51890    2.00000
  235     -4.46419    2.00000
  236     -4.40821    2.00000
  237     -4.39185    2.00000
  238     -4.36390    2.00000
  239     -4.33563    2.00000
  240     -4.28123    2.00000
  241     -4.24979    2.00000
  242     -4.22939    2.00000
  243     -4.20640    2.00000
  244     -4.15148    2.00000
  245     -4.05478    2.00000
  246     -4.03064    2.00000
  247     -4.01261    2.00000
  248     -3.96966    2.00000
  249     -3.95543    2.00000
  250     -3.92498    2.00000
  251     -3.89363    2.00000
  252     -3.84402    2.00000
  253     -3.81424    2.00000
  254     -3.69836    2.00000
  255     -3.65903    2.00000
  256     -3.60945    2.00000
  257     -3.58126    2.00000
  258     -3.56442    2.00000
  259     -3.50045    2.00000
  260     -3.48678    2.00000
  261     -3.40128    2.00000
  262     -3.37488    2.00000
  263     -3.35423    2.00000
  264     -3.31847    2.00000
  265     -3.29239    2.00000
  266     -3.26066    2.00000
  267     -3.18232    2.00000
  268     -3.15232    2.00000
  269     -3.11261    2.00000
  270     -3.09726    2.00000
  271     -3.04658    2.00000
  272     -3.01468    2.00000
  273     -2.94904    2.00000
  274     -2.91022    2.00000
  275     -2.85938    2.00000
  276     -2.81994    2.00000
  277     -2.80784    2.00000
  278     -2.77069    2.00000
  279     -2.71534    2.00000
  280     -2.69305    2.00000
  281     -2.59040    2.00000
  282     -2.57382    2.00000
  283     -2.51262    2.00000
  284     -2.48929    2.00000
  285     -2.47227    2.00000
  286     -2.43080    2.00000
  287     -2.39588    2.00000
  288     -2.37706    2.00000
  289     -2.35770    2.00000
  290     -2.33495    2.00000
  291     -2.25152    2.00000
  292     -2.22070    2.00000
  293     -2.16128    2.00000
  294     -2.13125    2.00000
  295     -2.09176    2.00000
  296     -2.08708    2.00000
  297     -2.06967    2.00000
  298     -2.01535    2.00000
  299     -1.98622    2.00000
  300     -1.96923    2.00000
  301     -1.89953    2.00000
  302     -1.83981    2.00000
  303     -1.80836    2.00000
  304     -1.78252    2.00000
  305     -1.73952    2.00000
  306     -1.68200    2.00000
  307     -1.66967    2.00000
  308     -1.65103    2.00000
  309     -1.62046    2.00000
  310     -1.60410    2.00000
  311     -1.51567    2.00000
  312     -1.49377    2.00000
  313     -1.47526    2.00000
  314     -1.43576    2.00000
  315     -1.40248    2.00000
  316     -1.38107    2.00000
  317     -1.33843    1.99999
  318     -1.30737    1.99999
  319     -1.22889    1.99995
  320     -1.18832    1.99988
  321     -1.13144    1.99962
  322     -0.97575    1.99149
  323     -0.95191    1.98633
  324     -0.89478    1.95776
  325     -0.88583    1.94969
  326     -0.83413    1.86468
  327     -0.80040    1.75057
  328     -0.76415    1.54537
  329     -0.74774    1.41997
  330     -0.71470    1.11670
  331     -0.70038    0.97402
  332     -0.67127    0.69321
  333     -0.61824    0.31030
  334     -0.59193    0.19578
  335     -0.55839    0.10513
  336     -0.52878    0.05955
  337     -0.49865    0.03304
  338     -0.48247    0.02402
  339     -0.44527    0.01149
  340     -0.40357    0.00500
  341     -0.38144    0.00322
  342     -0.35847    0.00203
  343     -0.31601    0.00087
  344     -0.22677    0.00015
  345     -0.20827    0.00010
  346     -0.19011    0.00007
  347     -0.16141    0.00004
  348     -0.04239    0.00000
  349      0.02800    0.00000
  350      0.08018    0.00000
  351      0.11260    0.00000
  352      0.24346    0.00000
  353      0.37590    0.00000
  354      0.53369    0.00000
  355      0.55648    0.00000
  356      0.80477    0.00000
  357      0.81513    0.00000
  358      0.97139    0.00000
  359      1.00152    0.00000
  360      1.21336    0.00000
  361      1.25821    0.00000
  362      1.52542    0.00000
  363      1.64159    0.00000
  364      1.73263    0.00000
  365      1.83968    0.00000
  366      1.89966    0.00000
  367      1.93713    0.00000
  368      2.02325    0.00000
  369      2.05051    0.00000
  370      2.13512    0.00000
  371      2.24225    0.00000
  372      2.30193    0.00000
  373      2.39421    0.00000
  374      2.45228    0.00000
  375      2.51833    0.00000
  376      2.56938    0.00000
  377      2.61974    0.00000
  378      2.68523    0.00000
  379      2.74619    0.00000
  380      2.84851    0.00000
  381      2.90635    0.00000
  382      2.95034    0.00000
  383      2.99006    0.00000
  384      3.02392    0.00000
  385      3.08284    0.00000
  386      3.13401    0.00000
  387      3.26463    0.00000
  388      3.36359    0.00000
  389      3.54839    0.00000
  390      3.76100    0.00000
  391      3.86152    0.00000
  392      4.12521    0.00000
  393      4.49804    0.00000
  394      4.88864    0.00000
  395      5.23191    0.00000
  396      5.38617    0.00000
  397      5.60631    0.00000
  398      5.71982    0.00000
  399      5.90678    0.00000
  400      6.05665    0.00000
  401      6.11939    0.00000

Fermi level: -0.70297

Gap: 0.014 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.14483    2.66082
  1 O     0.00000   -0.04914   -1.11748
  2 O     0.47160   -0.02317   -0.65053
  3 O    -0.47160   -0.02317   -0.65053
  4 O     0.00000    0.05605    0.91232
  5 O     0.00000    0.04112   -1.33240
  6 O     0.36423    0.49925    0.01924
  7 O    -0.36423    0.49925    0.01924
  8 O     0.00000    0.16944    1.85658
  9 O     0.00000    0.00833   -2.65342
 10 O     0.67194    1.23920    0.02640
 11 O    -0.67194    1.23920    0.02640
 12 O     0.00000    0.32879    0.53888
 13 O     0.72307   -0.03161    1.29740
 14 O    -0.72307   -0.03161    1.29740
 15 O     0.00000   -0.56493    0.05751
 16 O     0.00000   -0.49439    0.19680
 17 O    -0.69393    0.02161   -0.72984
 18 O     0.69393    0.02161   -0.72984
 19 O     0.00000   -0.11490   -0.18850
 20 O     0.00000   -0.69111    0.38593
 21 O    -1.39954    0.45562    0.03179
 22 O     1.39954    0.45562    0.03179
 23 O     0.00000   -0.09863   -0.05895
 24 O     0.00000    0.00279   -1.12062
 25 O     0.68775   -1.22907    0.01157
 26 O    -0.68775   -1.22907    0.01157
 27 O     0.00000   -0.00895   -0.14687
 28 O     1.09193   -0.41810    1.06797
 29 O    -1.09193   -0.41810    1.06797
 30 O     0.00000    0.58587    1.72939
 31 O     0.00000    0.39740    1.10785
 32 O     0.44239    0.02068   -0.70508
 33 O    -0.44239    0.02068   -0.70508
 34 O     0.00000   -0.02594   -1.02662
 35 O     0.00000    0.51004   -0.87152
 36 O    -0.04740   -0.95211   -0.01313
 37 O     0.04740   -0.95211   -0.01313
 38 O     0.00000   -0.08574    1.92590
 39 O     0.00000    0.02461   -3.03360
 40 O     1.53580   -0.03362   -0.09581
 41 O    -1.53580   -0.03362   -0.09581
 42 O     0.00000   -0.30552    0.54938
 43 O     1.17092    0.36926    0.89886
 44 O    -1.17092    0.36926    0.89886
 45 O     0.00000    0.05281    1.35826
 46 O     0.00000   -0.49126    0.85318
 47 O     0.00000    0.50526    0.84591
 48 Pt    0.00000    0.31478   -0.51951
 49 Ir    0.00000   -0.14352   -0.80947
 50 Rh    0.00000   -0.05474    0.44758
 51 Ir    0.00000   -0.26295   -0.00251
 52 Pd    0.00000   -0.10853    0.12593
 53 Ru    0.00000   -0.82988    0.88779
 54 Pt    0.00000    0.24000   -1.26955
 55 Ru    0.00000   -0.26576   -0.85710
 56 Rh    0.00000    0.06179    1.41228
 57 Pt    0.00000    0.10982   -0.81736
 58 Ir    0.00000   -0.72969    0.54748
 59 Pt    0.00000    0.20572    0.29161
 60 Ru    0.00000    0.19984    0.61600
 61 Ru   -0.00000    0.74488    1.46523
 62 Rh   -0.00000    0.39199   -2.76516
 63 Ru    0.00000    0.49301   -0.69050
 64 Pt    0.00000   -0.36688   -0.22425
 65 Ir    0.00000    0.10844   -1.00661
 66 Os    0.00000    0.74061    0.57733
 67 Ru    0.00000    0.27027   -0.09874
 68 Pd    0.00000    0.00304   -0.01634
 69 Ru    0.00000    0.14110    1.45420
 70 Pd    0.00000   -0.55609   -0.35481
 71 Ir    0.00000   -0.15349   -2.21076

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
         O         Pd             
          Ru   O     O            
       O         Rh               
        Ru   O O   ORu   O        
         O Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.003695   16.575458    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.011170   19.894552    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.000549   18.933694    ( 0.0000,  0.0000,  0.0000)
  10 O      1.315752    1.671940   17.789450    ( 0.0000,  0.0000,  0.0000)
  11 O      5.194766    1.671940   17.789450    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.021676   22.281786    ( 0.0000,  0.0000,  0.0000)
  13 O      4.552896    1.587606   21.120208    ( 0.0000,  0.0000,  0.0000)
  14 O      1.957622    1.587606   21.120208    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.178440   16.500427    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.180497   19.770454    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.183366   19.041094    ( 0.0000,  0.0000,  0.0000)
  25 O      1.317597    4.693958   17.788146    ( 0.0000,  0.0000,  0.0000)
  26 O      5.192921    4.693958   17.788146    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.182450   22.225736    ( 0.0000,  0.0000,  0.0000)
  28 O      4.579258    4.747422   21.109682    ( 0.0000,  0.0000,  0.0000)
  29 O      1.931260    4.747422   21.109682    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.362246   16.445173    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.357321   19.901308    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.368412   18.914979    ( 0.0000,  0.0000,  0.0000)
  40 O      1.372703    7.957511   17.781393    ( 0.0000,  0.0000,  0.0000)
  41 O      5.137815    7.957511   17.781393    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.346791   22.271637    ( 0.0000,  0.0000,  0.0000)
  43 O      4.582421    7.984625   21.093934    ( 0.0000,  0.0000,  0.0000)
  44 O      1.928097    7.984625   21.093934    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000   -0.007155   17.800269    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.538356   17.874767    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.015822   21.157999    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.570485   21.054504    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.195928   17.835250    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.824093   17.912967    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.207837   21.059319    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.807488   21.064906    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.367419   17.793563    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.966207   17.912108    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.331316   21.218224    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.951848   20.965262    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:09:29  -0.80         -443.259842           
iter:   2  11:09:34  -1.39  -1.63  -546.262108           
iter:   3  11:09:40  -1.61  -1.14  -438.002657           
iter:   4  11:09:45  -2.62  -1.67  -433.200453           
iter:   5  11:09:51  -2.97  -1.92  -434.771293           
iter:   6  11:09:57  -2.96  -1.78  -432.849890           
iter:   7  11:10:02  -3.12  -1.97  -432.302433           
iter:   8  11:10:08  -2.54  -2.08  -438.723489           
iter:   9  11:10:13  -3.39  -1.65  -432.208027           
iter:  10  11:10:19  -4.06  -2.10  -431.913288           
iter:  11  11:10:25  -3.72  -2.19  -431.929474           
iter:  12  11:10:30  -3.82  -2.16  -431.719624           
iter:  13  11:10:36  -3.95  -2.29  -431.664602           
iter:  14  11:10:41  -3.73  -2.33  -431.912495           
iter:  15  11:10:47  -4.32  -2.23  -431.517720           
iter:  16  11:10:53  -4.32  -2.59  -431.496109           
iter:  17  11:10:58  -4.16  -2.71  -431.545409           
iter:  18  11:11:04  -4.93  -2.58  -431.490601           
iter:  19  11:11:09  -4.91  -2.84  -431.498388           
iter:  20  11:11:15  -5.13  -2.82  -431.481453           
iter:  21  11:11:21  -5.37  -3.06  -431.479172           
iter:  22  11:11:26  -5.35  -3.14  -431.483797           
iter:  23  11:11:32  -5.72  -3.08  -431.481739           
iter:  24  11:11:37  -5.45  -3.11  -431.481999           
iter:  25  11:11:43  -5.85  -3.17  -431.479331           
iter:  26  11:11:49  -6.03  -3.45  -431.478772           
iter:  27  11:11:54  -6.41  -3.58  -431.478188           
iter:  28  11:12:00  -6.61  -3.76  -431.478424           
iter:  29  11:12:05  -6.82  -3.84  -431.478304           
iter:  30  11:12:11  -6.67  -3.92  -431.478515           
iter:  31  11:12:17  -7.05  -3.73  -431.478262           
iter:  32  11:12:22  -7.41  -4.03  -431.478268           

Converged after 32 iterations.

Dipole moment: (0.000000, -3.993805, 0.002591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +39.976069
Potential:     -135.455628
External:        +0.000000
XC:            -330.476777
Entropy (-ST):   -0.498484
Local:           -5.272689
--------------------------
Free energy:   -431.727510
Extrapolated:  -431.478268

Dipole-layer corrected work functions: 6.318327, 6.310787 eV

 Band  Eigenvalues  Occupancy
    0    -75.19059    2.00000
    1    -74.91712    2.00000
    2    -74.89214    2.00000
    3    -74.87448    2.00000
    4    -74.78404    2.00000
    5    -74.64445    2.00000
    6    -74.45331    2.00000
    7    -55.21037    2.00000
    8    -55.17062    2.00000
    9    -55.14478    2.00000
   10    -55.09420    2.00000
   11    -55.01202    2.00000
   12    -54.93332    2.00000
   13    -54.88602    2.00000
   14    -54.79598    2.00000
   15    -54.66364    2.00000
   16    -54.59829    2.00000
   17    -54.44230    2.00000
   18    -54.39455    2.00000
   19    -54.36964    2.00000
   20    -54.12515    2.00000
   21    -53.63394    2.00000
   22    -52.30211    2.00000
   23    -52.28457    2.00000
   24    -52.26993    2.00000
   25    -52.25741    2.00000
   26    -52.16087    2.00000
   27    -52.15746    2.00000
   28    -51.75404    2.00000
   29    -51.65648    2.00000
   30    -51.51637    2.00000
   31    -51.45244    2.00000
   32    -51.41574    2.00000
   33    -51.33503    2.00000
   34    -51.29109    2.00000
   35    -51.28650    2.00000
   36    -51.25071    2.00000
   37    -51.11799    2.00000
   38    -51.11528    2.00000
   39    -51.08987    2.00000
   40    -51.07715    2.00000
   41    -51.01309    2.00000
   42    -50.99881    2.00000
   43    -50.90709    2.00000
   44    -50.90029    2.00000
   45    -50.82029    2.00000
   46    -48.23649    2.00000
   47    -48.22403    2.00000
   48    -48.13423    2.00000
   49    -48.06316    2.00000
   50    -48.03172    2.00000
   51    -47.98098    2.00000
   52    -47.97704    2.00000
   53    -47.86368    2.00000
   54    -47.80609    2.00000
   55    -47.74552    2.00000
   56    -47.52462    2.00000
   57    -47.46000    2.00000
   58    -45.37253    2.00000
   59    -45.19582    2.00000
   60    -45.13466    2.00000
   61    -45.10432    2.00000
   62    -45.07851    2.00000
   63    -45.03011    2.00000
   64    -45.00780    2.00000
   65    -44.97862    2.00000
   66    -44.90403    2.00000
   67    -44.84877    2.00000
   68    -44.76581    2.00000
   69    -44.73825    2.00000
   70    -44.69270    2.00000
   71    -44.67731    2.00000
   72    -44.66398    2.00000
   73    -44.64497    2.00000
   74    -44.59048    2.00000
   75    -44.56227    2.00000
   76    -44.50487    2.00000
   77    -44.36580    2.00000
   78    -44.36227    2.00000
   79    -20.94987    2.00000
   80    -20.72571    2.00000
   81    -20.68714    2.00000
   82    -20.50455    2.00000
   83    -20.46311    2.00000
   84    -20.38500    2.00000
   85    -20.35392    2.00000
   86    -20.31434    2.00000
   87    -20.23401    2.00000
   88    -20.14675    2.00000
   89    -20.12884    2.00000
   90    -20.10757    2.00000
   91    -20.08460    2.00000
   92    -20.02893    2.00000
   93    -20.00215    2.00000
   94    -19.99703    2.00000
   95    -19.94801    2.00000
   96    -19.94511    2.00000
   97    -19.85341    2.00000
   98    -19.84960    2.00000
   99    -19.83158    2.00000
  100    -19.78330    2.00000
  101    -19.77420    2.00000
  102    -19.75978    2.00000
  103    -19.74549    2.00000
  104    -19.68046    2.00000
  105    -19.65852    2.00000
  106    -19.62732    2.00000
  107    -19.54599    2.00000
  108    -19.51215    2.00000
  109    -19.50253    2.00000
  110    -19.48931    2.00000
  111    -19.44573    2.00000
  112    -19.43553    2.00000
  113    -19.41111    2.00000
  114    -19.36901    2.00000
  115    -19.35833    2.00000
  116    -19.32253    2.00000
  117    -19.28159    2.00000
  118    -19.25898    2.00000
  119    -19.08167    2.00000
  120    -19.00575    2.00000
  121    -18.42659    2.00000
  122    -18.37104    2.00000
  123    -18.34135    2.00000
  124    -18.28454    2.00000
  125    -18.13784    2.00000
  126    -18.07865    2.00000
  127     -9.27622    2.00000
  128     -9.22285    2.00000
  129     -8.90479    2.00000
  130     -8.84429    2.00000
  131     -8.80677    2.00000
  132     -8.76487    2.00000
  133     -8.62396    2.00000
  134     -8.53861    2.00000
  135     -8.47236    2.00000
  136     -8.39528    2.00000
  137     -8.37310    2.00000
  138     -8.27002    2.00000
  139     -8.24754    2.00000
  140     -8.20528    2.00000
  141     -8.18751    2.00000
  142     -8.14722    2.00000
  143     -8.11529    2.00000
  144     -8.10769    2.00000
  145     -8.07106    2.00000
  146     -8.02919    2.00000
  147     -8.00975    2.00000
  148     -7.96586    2.00000
  149     -7.94163    2.00000
  150     -7.91533    2.00000
  151     -7.89372    2.00000
  152     -7.83050    2.00000
  153     -7.80289    2.00000
  154     -7.78224    2.00000
  155     -7.76564    2.00000
  156     -7.74083    2.00000
  157     -7.70342    2.00000
  158     -7.67240    2.00000
  159     -7.66379    2.00000
  160     -7.57464    2.00000
  161     -7.52593    2.00000
  162     -7.50308    2.00000
  163     -7.49317    2.00000
  164     -7.43100    2.00000
  165     -7.40441    2.00000
  166     -7.36653    2.00000
  167     -7.33389    2.00000
  168     -7.30224    2.00000
  169     -7.23783    2.00000
  170     -7.19655    2.00000
  171     -7.16583    2.00000
  172     -7.13168    2.00000
  173     -7.08541    2.00000
  174     -7.02350    2.00000
  175     -6.94938    2.00000
  176     -6.92513    2.00000
  177     -6.83336    2.00000
  178     -6.79831    2.00000
  179     -6.78334    2.00000
  180     -6.68567    2.00000
  181     -6.64576    2.00000
  182     -6.61915    2.00000
  183     -6.54782    2.00000
  184     -6.51874    2.00000
  185     -6.47778    2.00000
  186     -6.40497    2.00000
  187     -6.35495    2.00000
  188     -6.31294    2.00000
  189     -6.27562    2.00000
  190     -6.21420    2.00000
  191     -6.17107    2.00000
  192     -6.13684    2.00000
  193     -6.10169    2.00000
  194     -6.00298    2.00000
  195     -5.96430    2.00000
  196     -5.95185    2.00000
  197     -5.90830    2.00000
  198     -5.86317    2.00000
  199     -5.81528    2.00000
  200     -5.79803    2.00000
  201     -5.76811    2.00000
  202     -5.73742    2.00000
  203     -5.70281    2.00000
  204     -5.68748    2.00000
  205     -5.67601    2.00000
  206     -5.63840    2.00000
  207     -5.61400    2.00000
  208     -5.57256    2.00000
  209     -5.53549    2.00000
  210     -5.50314    2.00000
  211     -5.48644    2.00000
  212     -5.45221    2.00000
  213     -5.43516    2.00000
  214     -5.38589    2.00000
  215     -5.37656    2.00000
  216     -5.35198    2.00000
  217     -5.28729    2.00000
  218     -5.25551    2.00000
  219     -5.24309    2.00000
  220     -5.22891    2.00000
  221     -5.19271    2.00000
  222     -5.17836    2.00000
  223     -5.13599    2.00000
  224     -5.10813    2.00000
  225     -5.05726    2.00000
  226     -5.04355    2.00000
  227     -5.02543    2.00000
  228     -4.97573    2.00000
  229     -4.94884    2.00000
  230     -4.90486    2.00000
  231     -4.85342    2.00000
  232     -4.81579    2.00000
  233     -4.77413    2.00000
  234     -4.72535    2.00000
  235     -4.68613    2.00000
  236     -4.62794    2.00000
  237     -4.61364    2.00000
  238     -4.56187    2.00000
  239     -4.48741    2.00000
  240     -4.46970    2.00000
  241     -4.42786    2.00000
  242     -4.39980    2.00000
  243     -4.37985    2.00000
  244     -4.33088    2.00000
  245     -4.31505    2.00000
  246     -4.20615    2.00000
  247     -4.14280    2.00000
  248     -4.11310    2.00000
  249     -4.07443    2.00000
  250     -4.02740    2.00000
  251     -3.98496    2.00000
  252     -3.97999    2.00000
  253     -3.94452    2.00000
  254     -3.89225    2.00000
  255     -3.81940    2.00000
  256     -3.77066    2.00000
  257     -3.67340    2.00000
  258     -3.66098    2.00000
  259     -3.59818    2.00000
  260     -3.55439    2.00000
  261     -3.52786    2.00000
  262     -3.46273    2.00000
  263     -3.41470    2.00000
  264     -3.38229    2.00000
  265     -3.35117    2.00000
  266     -3.30370    2.00000
  267     -3.28830    2.00000
  268     -3.22969    2.00000
  269     -3.21577    2.00000
  270     -3.18532    2.00000
  271     -3.14812    2.00000
  272     -3.12723    2.00000
  273     -3.09951    2.00000
  274     -3.05908    2.00000
  275     -3.01581    2.00000
  276     -2.95971    2.00000
  277     -2.93943    2.00000
  278     -2.92002    2.00000
  279     -2.86560    2.00000
  280     -2.83301    2.00000
  281     -2.78683    2.00000
  282     -2.76235    2.00000
  283     -2.71488    2.00000
  284     -2.67665    2.00000
  285     -2.63834    2.00000
  286     -2.58491    2.00000
  287     -2.56618    2.00000
  288     -2.55887    2.00000
  289     -2.53202    2.00000
  290     -2.50454    2.00000
  291     -2.43255    2.00000
  292     -2.37483    2.00000
  293     -2.36422    2.00000
  294     -2.33298    2.00000
  295     -2.30256    2.00000
  296     -2.26086    2.00000
  297     -2.25293    2.00000
  298     -2.22708    2.00000
  299     -2.21315    2.00000
  300     -2.16831    2.00000
  301     -2.15976    2.00000
  302     -2.10860    2.00000
  303     -2.07887    2.00000
  304     -2.07375    2.00000
  305     -2.02236    2.00000
  306     -1.98577    2.00000
  307     -1.92380    2.00000
  308     -1.86541    2.00000
  309     -1.84814    2.00000
  310     -1.82720    2.00000
  311     -1.75793    2.00000
  312     -1.68895    2.00000
  313     -1.65766    2.00000
  314     -1.59164    2.00000
  315     -1.55500    2.00000
  316     -1.53347    2.00000
  317     -1.50754    2.00000
  318     -1.48956    1.99999
  319     -1.39806    1.99997
  320     -1.36571    1.99993
  321     -1.26794    1.99953
  322     -1.23520    1.99911
  323     -1.12003    1.99108
  324     -1.08266    1.98126
  325     -1.05076    1.96483
  326     -0.98432    1.87334
  327     -0.94726    1.75150
  328     -0.92008    1.60729
  329     -0.90042    1.46838
  330     -0.86896    1.19105
  331     -0.84033    0.90738
  332     -0.81068    0.62920
  333     -0.76817    0.32792
  334     -0.71301    0.12220
  335     -0.68763    0.07539
  336     -0.66361    0.04731
  337     -0.63311    0.02599
  338     -0.60872    0.01604
  339     -0.59483    0.01217
  340     -0.55650    0.00567
  341     -0.51049    0.00226
  342     -0.45436    0.00074
  343     -0.40092    0.00025
  344     -0.35929    0.00011
  345     -0.33333    0.00007
  346     -0.28977    0.00003
  347     -0.24786    0.00001
  348     -0.14115    0.00000
  349     -0.11502    0.00000
  350     -0.07841    0.00000
  351     -0.02881    0.00000
  352      0.03759    0.00000
  353      0.13700    0.00000
  354      0.20207    0.00000
  355      0.36251    0.00000
  356      0.44667    0.00000
  357      0.63869    0.00000
  358      0.66155    0.00000
  359      0.86578    0.00000
  360      1.00315    0.00000
  361      1.10278    0.00000
  362      1.22868    0.00000
  363      1.47750    0.00000
  364      1.53028    0.00000
  365      1.58219    0.00000
  366      1.65263    0.00000
  367      1.69741    0.00000
  368      1.84628    0.00000
  369      1.90928    0.00000
  370      1.94990    0.00000
  371      2.11459    0.00000
  372      2.20450    0.00000
  373      2.29757    0.00000
  374      2.40830    0.00000
  375      2.46631    0.00000
  376      2.52547    0.00000
  377      2.59256    0.00000
  378      2.65313    0.00000
  379      2.76516    0.00000
  380      2.83034    0.00000
  381      2.90115    0.00000
  382      2.92784    0.00000
  383      3.08454    0.00000
  384      3.17229    0.00000
  385      3.20709    0.00000
  386      3.25101    0.00000
  387      3.38892    0.00000
  388      3.46505    0.00000
  389      3.57805    0.00000
  390      3.77439    0.00000
  391      4.03538    0.00000
  392      4.10280    0.00000
  393      4.74154    0.00000
  394      4.86495    0.00000
  395      5.21708    0.00000
  396      5.58425    0.00000
  397      5.62263    0.00000
  398      5.92939    0.00000
  399      6.03266    0.00000
  400      6.11860    0.00000
  401      6.17859    0.00000

Fermi level: -0.84962

Gap: 0.029 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15270    2.65798
  1 O     0.00000   -0.06003   -1.00109
  2 O     0.46243   -0.01912   -0.65609
  3 O    -0.46243   -0.01912   -0.65609
  4 O     0.00000    0.02534    0.24551
  5 O     0.00000    0.00202   -1.37006
  6 O     0.36612    0.50633   -0.03205
  7 O    -0.36612    0.50633   -0.03205
  8 O     0.00000    0.19153   -1.95558
  9 O     0.00000   -0.27313    1.54023
 10 O     0.03306    0.03512    0.30369
 11 O    -0.03306    0.03512    0.30369
 12 O     0.00000   -0.07377   -1.06048
 13 O    -0.35930    0.15238    0.15270
 14 O     0.35930    0.15238    0.15270
 15 O     0.00000   -0.57891    0.03317
 16 O     0.00000   -0.48614    0.22341
 17 O    -0.71258    0.01809   -0.73399
 18 O     0.71258    0.01809   -0.73399
 19 O     0.00000   -0.04732    0.35355
 20 O     0.00000   -0.63935    0.40057
 21 O    -1.39526    0.42038   -0.09449
 22 O     1.39526    0.42038   -0.09449
 23 O     0.00000   -0.12702   -0.15502
 24 O     0.00000    0.19527    0.72895
 25 O    -0.00432    0.09007    0.30860
 26 O     0.00432    0.09007    0.30860
 27 O     0.00000   -0.09085   -0.73174
 28 O    -0.19549    0.03990    0.18487
 29 O     0.19549    0.03990    0.18487
 30 O     0.00000    0.60923    1.69220
 31 O    -0.00000    0.40558    1.14962
 32 O     0.43497    0.02515   -0.70794
 33 O    -0.43497    0.02515   -0.70794
 34 O     0.00000   -0.04879    0.23262
 35 O     0.00000    0.51807   -1.00692
 36 O    -0.08992   -0.91316   -0.07622
 37 O     0.08992   -0.91316   -0.07622
 38 O     0.00000   -0.25330   -2.15808
 39 O     0.00000    0.23413    1.93353
 40 O    -0.39792   -0.02542   -0.15307
 41 O     0.39792   -0.02542   -0.15307
 42 O     0.00000    0.19461   -0.74730
 43 O    -0.57910   -0.12048    0.40978
 44 O     0.57910   -0.12048    0.40978
 45 O     0.00000    0.06442    1.31218
 46 O     0.00000   -0.51503    0.80140
 47 O     0.00000    0.51471    0.79642
 48 Pt    0.00000    0.29932   -0.55093
 49 Ir    0.00000   -0.08489   -0.80313
 50 Rh    0.00000   -0.03417    0.72967
 51 Ir    0.00000   -0.21403    0.04844
 52 Pd    0.00000    0.91698    0.69805
 53 Ru    0.00000    1.81429   -2.76792
 54 Pt    0.00000   -0.04648    0.05036
 55 Ru    0.00000    0.49906    2.09581
 56 Rh    0.00000    0.06501    1.40095
 57 Pt    0.00000    0.10225   -0.85653
 58 Ir    0.00000   -0.79018    0.81704
 59 Pt    0.00000    0.13143    0.30411
 60 Ru    0.00000   -0.19510   -0.60290
 61 Ru    0.00000   -1.82859   -3.25017
 62 Rh    0.00000   -0.60258   -0.58254
 63 Ru    0.00000   -0.89216    1.82287
 64 Pt    0.00000   -0.37789   -0.21482
 65 Ir    0.00000    0.06458   -1.01153
 66 Os    0.00000    0.70698    0.43757
 67 Ru    0.00000    0.28254   -0.09166
 68 Pd    0.00000   -0.80873    0.76322
 69 Ru    0.00000    0.00887   -3.24354
 70 Pd   -0.00000    0.43046   -0.21266
 71 Ir   -0.00000    0.64730    4.44387

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
         O         Pd             
          Ru   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
           Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.002255   16.552026    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.006819   19.846869    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.000335   19.001842    ( 0.0000,  0.0000,  0.0000)
  10 O      1.298494    1.640114   17.788772    ( 0.0000,  0.0000,  0.0000)
  11 O      5.212023    1.640114   17.788772    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.013232   22.267946    ( 0.0000,  0.0000,  0.0000)
  13 O      4.534325    1.588418   21.086887    ( 0.0000,  0.0000,  0.0000)
  14 O      1.976192    1.588418   21.086887    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.181391   16.505268    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.183030   19.771968    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.183294   19.069875    ( 0.0000,  0.0000,  0.0000)
  25 O      1.299934    4.725524   17.787849    ( 0.0000,  0.0000,  0.0000)
  26 O      5.210584    4.725524   17.787849    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.182679   22.229508    ( 0.0000,  0.0000,  0.0000)
  28 O      4.551214    4.758160   21.082253    ( 0.0000,  0.0000,  0.0000)
  29 O      1.959304    4.758160   21.082253    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.362913   16.471539    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.359523   19.851845    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.367780   18.992891    ( 0.0000,  0.0000,  0.0000)
  40 O      1.333259    7.958374   17.783854    ( 0.0000,  0.0000,  0.0000)
  41 O      5.177259    7.958374   17.783854    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.354637   22.257527    ( 0.0000,  0.0000,  0.0000)
  43 O      4.552348    7.975142   21.070848    ( 0.0000,  0.0000,  0.0000)
  44 O      1.958169    7.975142   21.070848    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000   -0.004367   17.797035    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.559670   17.851966    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.009658   21.190604    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.577310   21.076517    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.190795   17.819429    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.804962   17.875336    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.197770   21.130336    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.794826   21.082640    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.367341   17.793982    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.962583   17.874760    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.345598   21.227336    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.955790   21.022041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:12:31  -1.49         -438.970778           
iter:   2  11:12:37  -0.85  -1.66  -741.068057           
iter:   3  11:12:42  -1.32  -0.91  -440.153635           
iter:   4  11:12:48  -2.02  -1.69  -432.923649           
iter:   5  11:12:53  -2.88  -2.08  -432.259705           
iter:   6  11:12:59  -3.28  -2.37  -432.229202           
iter:   7  11:13:05  -3.46  -2.38  -432.148480           
iter:   8  11:13:10  -4.00  -2.49  -432.288795           
iter:   9  11:13:16  -4.55  -2.32  -432.131261           
iter:  10  11:13:21  -4.33  -2.52  -432.089629           
iter:  11  11:13:27  -4.04  -2.62  -432.107145           
iter:  12  11:13:32  -4.37  -2.56  -432.051645           
iter:  13  11:13:38  -4.62  -2.87  -432.039666           
iter:  14  11:13:44  -4.88  -3.06  -432.042353           
iter:  15  11:13:49  -5.08  -3.06  -432.040441           
iter:  16  11:13:55  -5.66  -3.15  -432.039649           
iter:  17  11:14:00  -5.97  -3.20  -432.038305           
iter:  18  11:14:06  -5.75  -3.36  -432.040253           
iter:  19  11:14:12  -5.81  -3.22  -432.038461           
iter:  20  11:14:17  -6.10  -3.36  -432.038225           
iter:  21  11:14:23  -6.44  -3.61  -432.038461           
iter:  22  11:14:28  -6.49  -3.49  -432.038153           
iter:  23  11:14:34  -6.50  -3.61  -432.038368           
iter:  24  11:14:40  -6.92  -3.79  -432.038082           
iter:  25  11:14:45  -6.99  -3.82  -432.037897           
iter:  26  11:14:51  -6.91  -3.86  -432.038325           
iter:  27  11:14:56  -7.23  -3.88  -432.038012           
iter:  28  11:15:02  -7.25  -3.99  -432.037908           
iter:  29  11:15:08  -7.29  -4.05  -432.038006           
iter:  30  11:15:13  -7.72  -4.02  -432.037918           

Converged after 30 iterations.

Dipole moment: (0.000000, -2.498219, 0.077155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +14.951871
Potential:     -114.574304
External:        +0.000000
XC:            -327.013715
Entropy (-ST):   -0.503423
Local:           -5.150060
--------------------------
Free energy:   -432.289630
Extrapolated:  -432.037918

Dipole-layer corrected work functions: 6.312377, 6.087831 eV

 Band  Eigenvalues  Occupancy
    0    -74.87658    2.00000
    1    -74.77925    2.00000
    2    -74.70407    2.00000
    3    -74.70217    2.00000
    4    -74.65912    2.00000
    5    -74.52970    2.00000
    6    -74.39296    2.00000
    7    -55.15942    2.00000
    8    -55.12013    2.00000
    9    -55.08323    2.00000
   10    -55.03469    2.00000
   11    -54.96454    2.00000
   12    -54.87558    2.00000
   13    -54.82613    2.00000
   14    -54.73758    2.00000
   15    -54.60422    2.00000
   16    -54.53721    2.00000
   17    -54.40530    2.00000
   18    -54.38325    2.00000
   19    -54.32954    2.00000
   20    -54.13530    2.00000
   21    -53.69778    2.00000
   22    -52.45769    2.00000
   23    -52.43317    2.00000
   24    -52.41824    2.00000
   25    -52.40003    2.00000
   26    -52.29364    2.00000
   27    -52.28132    2.00000
   28    -51.76287    2.00000
   29    -51.59488    2.00000
   30    -51.58051    2.00000
   31    -51.35573    2.00000
   32    -51.27798    2.00000
   33    -51.25804    2.00000
   34    -51.22538    2.00000
   35    -51.16762    2.00000
   36    -51.12501    2.00000
   37    -51.05582    2.00000
   38    -51.03656    2.00000
   39    -51.02647    2.00000
   40    -51.01716    2.00000
   41    -51.01488    2.00000
   42    -50.94097    2.00000
   43    -50.93448    2.00000
   44    -50.84592    2.00000
   45    -50.76331    2.00000
   46    -48.18632    2.00000
   47    -48.17882    2.00000
   48    -48.07606    2.00000
   49    -48.02104    2.00000
   50    -47.93809    2.00000
   51    -47.91978    2.00000
   52    -47.90193    2.00000
   53    -47.77231    2.00000
   54    -47.74469    2.00000
   55    -47.63549    2.00000
   56    -47.42256    2.00000
   57    -47.35149    2.00000
   58    -45.07954    2.00000
   59    -44.99148    2.00000
   60    -44.90315    2.00000
   61    -44.89618    2.00000
   62    -44.84087    2.00000
   63    -44.80091    2.00000
   64    -44.75207    2.00000
   65    -44.75145    2.00000
   66    -44.67368    2.00000
   67    -44.62437    2.00000
   68    -44.59750    2.00000
   69    -44.58867    2.00000
   70    -44.58452    2.00000
   71    -44.58432    2.00000
   72    -44.56039    2.00000
   73    -44.53287    2.00000
   74    -44.50468    2.00000
   75    -44.45373    2.00000
   76    -44.35282    2.00000
   77    -44.30513    2.00000
   78    -44.30272    2.00000
   79    -20.88536    2.00000
   80    -20.63794    2.00000
   81    -20.45797    2.00000
   82    -20.38245    2.00000
   83    -20.34215    2.00000
   84    -20.25747    2.00000
   85    -20.18103    2.00000
   86    -20.12343    2.00000
   87    -20.07933    2.00000
   88    -20.05265    2.00000
   89    -20.02180    2.00000
   90    -19.97005    2.00000
   91    -19.94795    2.00000
   92    -19.91808    2.00000
   93    -19.89338    2.00000
   94    -19.84493    2.00000
   95    -19.79295    2.00000
   96    -19.77995    2.00000
   97    -19.73811    2.00000
   98    -19.71208    2.00000
   99    -19.69330    2.00000
  100    -19.67224    2.00000
  101    -19.63483    2.00000
  102    -19.62372    2.00000
  103    -19.61144    2.00000
  104    -19.59418    2.00000
  105    -19.55102    2.00000
  106    -19.47775    2.00000
  107    -19.46013    2.00000
  108    -19.43068    2.00000
  109    -19.40786    2.00000
  110    -19.38779    2.00000
  111    -19.37550    2.00000
  112    -19.34948    2.00000
  113    -19.31349    2.00000
  114    -19.29920    2.00000
  115    -19.25546    2.00000
  116    -19.22396    2.00000
  117    -19.16050    2.00000
  118    -19.15743    2.00000
  119    -19.10767    2.00000
  120    -18.97531    2.00000
  121    -18.45079    2.00000
  122    -18.36927    2.00000
  123    -18.35064    2.00000
  124    -18.31012    2.00000
  125    -18.27956    2.00000
  126    -18.26356    2.00000
  127     -9.21736    2.00000
  128     -9.16647    2.00000
  129     -8.85887    2.00000
  130     -8.75242    2.00000
  131     -8.70356    2.00000
  132     -8.66336    2.00000
  133     -8.56462    2.00000
  134     -8.41468    2.00000
  135     -8.36646    2.00000
  136     -8.34423    2.00000
  137     -8.26766    2.00000
  138     -8.21171    2.00000
  139     -8.13760    2.00000
  140     -8.12257    2.00000
  141     -8.10029    2.00000
  142     -8.05112    2.00000
  143     -7.97636    2.00000
  144     -7.95341    2.00000
  145     -7.91280    2.00000
  146     -7.87240    2.00000
  147     -7.85095    2.00000
  148     -7.83599    2.00000
  149     -7.80243    2.00000
  150     -7.76752    2.00000
  151     -7.75710    2.00000
  152     -7.69777    2.00000
  153     -7.66440    2.00000
  154     -7.62914    2.00000
  155     -7.60418    2.00000
  156     -7.57726    2.00000
  157     -7.53284    2.00000
  158     -7.50629    2.00000
  159     -7.47564    2.00000
  160     -7.44527    2.00000
  161     -7.42230    2.00000
  162     -7.40896    2.00000
  163     -7.34857    2.00000
  164     -7.31918    2.00000
  165     -7.28246    2.00000
  166     -7.24688    2.00000
  167     -7.19222    2.00000
  168     -7.15785    2.00000
  169     -7.13857    2.00000
  170     -7.09341    2.00000
  171     -7.07006    2.00000
  172     -7.01177    2.00000
  173     -6.97495    2.00000
  174     -6.91524    2.00000
  175     -6.82572    2.00000
  176     -6.75393    2.00000
  177     -6.74042    2.00000
  178     -6.70110    2.00000
  179     -6.65540    2.00000
  180     -6.59260    2.00000
  181     -6.57626    2.00000
  182     -6.50469    2.00000
  183     -6.45821    2.00000
  184     -6.40739    2.00000
  185     -6.33291    2.00000
  186     -6.28581    2.00000
  187     -6.26212    2.00000
  188     -6.21399    2.00000
  189     -6.18360    2.00000
  190     -6.10619    2.00000
  191     -6.08730    2.00000
  192     -6.03525    2.00000
  193     -5.99983    2.00000
  194     -5.93814    2.00000
  195     -5.89788    2.00000
  196     -5.86217    2.00000
  197     -5.84864    2.00000
  198     -5.79776    2.00000
  199     -5.74612    2.00000
  200     -5.70782    2.00000
  201     -5.67323    2.00000
  202     -5.63980    2.00000
  203     -5.62109    2.00000
  204     -5.59154    2.00000
  205     -5.57933    2.00000
  206     -5.54428    2.00000
  207     -5.52547    2.00000
  208     -5.46476    2.00000
  209     -5.46059    2.00000
  210     -5.41192    2.00000
  211     -5.38749    2.00000
  212     -5.37939    2.00000
  213     -5.35325    2.00000
  214     -5.32889    2.00000
  215     -5.28617    2.00000
  216     -5.25810    2.00000
  217     -5.21459    2.00000
  218     -5.19347    2.00000
  219     -5.16793    2.00000
  220     -5.14479    2.00000
  221     -5.10533    2.00000
  222     -5.06681    2.00000
  223     -5.05550    2.00000
  224     -5.02008    2.00000
  225     -4.98405    2.00000
  226     -4.96096    2.00000
  227     -4.94032    2.00000
  228     -4.91260    2.00000
  229     -4.86481    2.00000
  230     -4.84016    2.00000
  231     -4.78494    2.00000
  232     -4.75693    2.00000
  233     -4.68463    2.00000
  234     -4.65816    2.00000
  235     -4.61241    2.00000
  236     -4.57013    2.00000
  237     -4.52992    2.00000
  238     -4.49807    2.00000
  239     -4.41954    2.00000
  240     -4.37396    2.00000
  241     -4.33545    2.00000
  242     -4.32135    2.00000
  243     -4.29287    2.00000
  244     -4.24743    2.00000
  245     -4.22366    2.00000
  246     -4.20271    2.00000
  247     -4.10372    2.00000
  248     -4.03483    2.00000
  249     -3.98665    2.00000
  250     -3.98210    2.00000
  251     -3.94650    2.00000
  252     -3.90158    2.00000
  253     -3.87016    2.00000
  254     -3.81739    2.00000
  255     -3.73453    2.00000
  256     -3.68553    2.00000
  257     -3.63523    2.00000
  258     -3.59475    2.00000
  259     -3.56841    2.00000
  260     -3.53139    2.00000
  261     -3.52111    2.00000
  262     -3.46885    2.00000
  263     -3.39438    2.00000
  264     -3.38721    2.00000
  265     -3.34383    2.00000
  266     -3.30264    2.00000
  267     -3.26921    2.00000
  268     -3.20773    2.00000
  269     -3.18617    2.00000
  270     -3.17116    2.00000
  271     -3.12731    2.00000
  272     -3.09709    2.00000
  273     -3.05572    2.00000
  274     -3.00626    2.00000
  275     -2.98870    2.00000
  276     -2.92848    2.00000
  277     -2.91024    2.00000
  278     -2.88475    2.00000
  279     -2.81744    2.00000
  280     -2.79593    2.00000
  281     -2.73648    2.00000
  282     -2.71439    2.00000
  283     -2.66172    2.00000
  284     -2.61695    2.00000
  285     -2.58035    2.00000
  286     -2.53460    2.00000
  287     -2.51112    2.00000
  288     -2.49608    2.00000
  289     -2.47949    2.00000
  290     -2.44442    2.00000
  291     -2.36754    2.00000
  292     -2.31310    2.00000
  293     -2.28302    2.00000
  294     -2.23567    2.00000
  295     -2.21952    2.00000
  296     -2.18673    2.00000
  297     -2.17436    2.00000
  298     -2.16237    2.00000
  299     -2.10251    2.00000
  300     -2.09816    2.00000
  301     -2.06091    2.00000
  302     -2.00801    2.00000
  303     -1.97254    2.00000
  304     -1.95040    2.00000
  305     -1.92033    2.00000
  306     -1.86260    2.00000
  307     -1.84161    2.00000
  308     -1.81680    2.00000
  309     -1.79594    2.00000
  310     -1.78022    2.00000
  311     -1.71509    2.00000
  312     -1.62501    2.00000
  313     -1.59253    2.00000
  314     -1.53729    2.00000
  315     -1.49288    2.00000
  316     -1.47872    2.00000
  317     -1.43653    2.00000
  318     -1.42862    1.99999
  319     -1.33041    1.99996
  320     -1.30067    1.99993
  321     -1.19892    1.99943
  322     -1.15258    1.99855
  323     -1.04695    1.98811
  324     -1.03095    1.98366
  325     -0.99157    1.96444
  326     -0.92497    1.87163
  327     -0.88995    1.75719
  328     -0.85953    1.59504
  329     -0.83701    1.43025
  330     -0.81421    1.22810
  331     -0.78297    0.92002
  332     -0.75175    0.62655
  333     -0.70477    0.30262
  334     -0.65467    0.12286
  335     -0.63637    0.08684
  336     -0.61475    0.05723
  337     -0.57535    0.02644
  338     -0.55105    0.01635
  339     -0.54358    0.01409
  340     -0.49615    0.00548
  341     -0.46970    0.00323
  342     -0.42936    0.00144
  343     -0.35084    0.00030
  344     -0.30174    0.00011
  345     -0.28887    0.00009
  346     -0.24632    0.00004
  347     -0.20360    0.00002
  348     -0.14807    0.00001
  349     -0.07545    0.00000
  350     -0.03399    0.00000
  351      0.02354    0.00000
  352      0.13927    0.00000
  353      0.21241    0.00000
  354      0.29953    0.00000
  355      0.46423    0.00000
  356      0.61150    0.00000
  357      0.72036    0.00000
  358      0.75874    0.00000
  359      0.90990    0.00000
  360      1.09306    0.00000
  361      1.16587    0.00000
  362      1.41550    0.00000
  363      1.55031    0.00000
  364      1.63310    0.00000
  365      1.68231    0.00000
  366      1.75690    0.00000
  367      1.78945    0.00000
  368      1.91028    0.00000
  369      1.96860    0.00000
  370      2.04907    0.00000
  371      2.17216    0.00000
  372      2.30205    0.00000
  373      2.34375    0.00000
  374      2.45560    0.00000
  375      2.51050    0.00000
  376      2.52919    0.00000
  377      2.59964    0.00000
  378      2.66020    0.00000
  379      2.78585    0.00000
  380      2.87110    0.00000
  381      2.89568    0.00000
  382      2.94757    0.00000
  383      3.05171    0.00000
  384      3.11695    0.00000
  385      3.16201    0.00000
  386      3.23432    0.00000
  387      3.29533    0.00000
  388      3.36379    0.00000
  389      3.56596    0.00000
  390      3.79022    0.00000
  391      3.98583    0.00000
  392      4.08779    0.00000
  393      4.72993    0.00000
  394      4.80361    0.00000
  395      5.28637    0.00000
  396      5.49346    0.00000
  397      5.71042    0.00000
  398      5.89854    0.00000
  399      6.00061    0.00000
  400      6.12182    0.00000
  401      6.24610    0.00000

Fermi level: -0.79099

Gap: 0.031 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15249    2.65215
  1 O     0.00000   -0.06126   -1.05253
  2 O     0.45525   -0.01851   -0.66217
  3 O    -0.45525   -0.01851   -0.66217
  4 O     0.00000    0.09142    0.52134
  5 O     0.00000    0.02663   -1.33828
  6 O     0.36498    0.50539   -0.01629
  7 O    -0.36498    0.50539   -0.01629
  8 O     0.00000    0.10791   -0.29278
  9 O     0.00000   -0.13867   -0.53775
 10 O     0.26470    0.49009    0.19646
 11 O    -0.26470    0.49009    0.19646
 12 O     0.00000   -0.01248   -0.44615
 13 O     0.11332    0.04663    0.65468
 14 O    -0.11332    0.04663    0.65468
 15 O     0.00000   -0.57263    0.03509
 16 O     0.00000   -0.48830    0.21211
 17 O    -0.71442    0.01809   -0.74262
 18 O     0.71442    0.01809   -0.74262
 19 O     0.00000   -0.08673    0.16209
 20 O     0.00000   -0.66022    0.39643
 21 O    -1.39754    0.43439   -0.05248
 22 O     1.39754    0.43439   -0.05248
 23 O     0.00000   -0.13600   -0.14295
 24 O     0.00000    0.16134    0.08454
 25 O     0.26116   -0.40932    0.20188
 26 O    -0.26116   -0.40932    0.20188
 27 O     0.00000   -0.04362   -0.49648
 28 O     0.34616   -0.10770    0.53779
 29 O    -0.34616   -0.10770    0.53779
 30 O     0.00000    0.60047    1.69844
 31 O     0.00000    0.40572    1.13732
 32 O     0.42967    0.02295   -0.71172
 33 O    -0.42967    0.02295   -0.71172
 34 O     0.00000   -0.04493   -0.27081
 35 O     0.00000    0.50864   -0.93482
 36 O    -0.07387   -0.92739   -0.05385
 37 O     0.07387   -0.92739   -0.05385
 38 O     0.00000   -0.06674   -0.35119
 39 O     0.00000    0.08380   -0.41704
 40 O     0.39854   -0.01847   -0.10550
 41 O    -0.39854   -0.01847   -0.10550
 42 O     0.00000    0.05680   -0.21233
 43 O     0.10068    0.05324    0.58944
 44 O    -0.10068    0.05324    0.58944
 45 O     0.00000    0.06019    1.30557
 46 O     0.00000   -0.50942    0.79465
 47 O     0.00000    0.51374    0.78829
 48 Pt    0.00000    0.30493   -0.56005
 49 Ir    0.00000   -0.10660   -0.82258
 50 Rh    0.00000   -0.03307    0.66174
 51 Ir    0.00000   -0.23336    0.03571
 52 Pd    0.00000    0.56263    0.51307
 53 Ru    0.00000    0.57985   -1.17500
 54 Pt    0.00000    0.03989   -0.46549
 55 Ru    0.00000    0.12221    0.86555
 56 Rh    0.00000    0.06436    1.38511
 57 Pt    0.00000    0.10292   -0.85371
 58 Ir    0.00000   -0.77404    0.72279
 59 Pt    0.00000    0.15658    0.30580
 60 Ru    0.00000   -0.02534   -0.12329
 61 Ru    0.00000   -0.57185   -1.20167
 62 Rh    0.00000   -0.22005   -1.58604
 63 Ru    0.00000   -0.21721    0.78164
 64 Pt    0.00000   -0.37624   -0.24159
 65 Ir    0.00000    0.08523   -1.02274
 66 Os    0.00000    0.71003    0.54168
 67 Ru    0.00000    0.27927   -0.09472
 68 Pd    0.00000   -0.53444    0.51426
 69 Ru    0.00000   -0.03206   -1.15201
 70 Pd    0.00000    0.09515   -0.28108
 71 Ir    0.00000    0.28920    1.66592

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO         Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.011735   16.617706    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.020033   19.856423    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259   -0.012214   18.900527    ( 0.0000,  0.0000,  0.0000)
  10 O      1.335933    1.709337   17.807301    ( 0.0000,  0.0000,  0.0000)
  11 O      5.174584    1.709337   17.807301    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.018533   22.237608    ( 0.0000,  0.0000,  0.0000)
  13 O      4.558889    1.592074   21.172339    ( 0.0000,  0.0000,  0.0000)
  14 O      1.951629    1.592074   21.172339    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.171188   16.516433    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.168629   19.757707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.198140   19.055658    ( 0.0000,  0.0000,  0.0000)
  25 O      1.337358    4.663905   17.806583    ( 0.0000,  0.0000,  0.0000)
  26 O      5.173160    4.663905   17.806583    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.178505   22.181113    ( 0.0000,  0.0000,  0.0000)
  28 O      4.604355    4.740091   21.152491    ( 0.0000,  0.0000,  0.0000)
  29 O      1.906163    4.740091   21.152491    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.358285   16.426588    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.351724   19.857402    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.375945   18.895190    ( 0.0000,  0.0000,  0.0000)
  40 O      1.399903    7.956022   17.772304    ( 0.0000,  0.0000,  0.0000)
  41 O      5.110615    7.956022   17.772304    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.353855   22.248831    ( 0.0000,  0.0000,  0.0000)
  43 O      4.584532    7.987261   21.142507    ( 0.0000,  0.0000,  0.0000)
  44 O      1.925985    7.987261   21.142507    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.045085   17.846540    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.596560   17.761649    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.018020   21.123043    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.583304   21.139065    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.192389   17.820202    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.767139   17.793894    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.185281   20.930727    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.784577   21.140763    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.318405   17.840808    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.962411   17.797654    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.343420   21.194612    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.979294   21.131429    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:15:22  -0.94         -471.036033           
iter:   2  11:15:28  +0.89  -1.37  -1527.905327           
iter:   3  11:15:33  +0.12  -0.58  -410.357513           
iter:   4  11:15:39  +0.14  -1.50  -428.401588           
iter:   5  11:15:44  -0.54  -1.77  -434.495898           
iter:   6  11:15:50  -1.42  -1.82  -434.992726           
iter:   7  11:15:56  -2.17  -1.87  -435.125031           
iter:   8  11:16:01  -2.71  -1.89  -433.703497           
iter:   9  11:16:07  -3.10  -1.97  -432.883319           
iter:  10  11:16:12  -3.36  -2.18  -432.903453           
iter:  11  11:16:18  -3.69  -2.16  -433.353107           
iter:  12  11:16:23  -4.23  -2.01  -432.651421           
iter:  13  11:16:29  -3.45  -2.25  -432.452552           
iter:  14  11:16:35  -3.62  -2.38  -432.447540           
iter:  15  11:16:40  -3.95  -2.35  -432.332242           
iter:  16  11:16:46  -4.21  -2.61  -432.343906           
iter:  17  11:16:51  -5.03  -2.62  -432.321455           
iter:  18  11:16:57  -4.83  -2.71  -432.316079           
iter:  19  11:17:03  -4.68  -2.78  -432.364115           
iter:  20  11:17:08  -5.05  -2.62  -432.326950           
iter:  21  11:17:14  -5.06  -2.78  -432.306391           
iter:  22  11:17:19  -5.13  -2.97  -432.348105           
iter:  23  11:17:25  -5.22  -2.72  -432.323426           
iter:  24  11:17:31  -5.11  -2.91  -432.303053           
iter:  25  11:17:36  -5.72  -3.23  -432.305306           
iter:  26  11:17:42  -5.63  -3.31  -432.303690           
iter:  27  11:17:47  -5.88  -3.47  -432.302356           
iter:  28  11:17:53  -6.41  -3.35  -432.301854           
iter:  29  11:17:59  -6.29  -3.49  -432.301971           
iter:  30  11:18:04  -5.99  -3.52  -432.301455           
iter:  31  11:18:10  -6.59  -3.43  -432.302366           
iter:  32  11:18:15  -6.25  -3.67  -432.301639           
iter:  33  11:18:21  -6.93  -3.68  -432.301523           
iter:  34  11:18:27  -6.30  -3.62  -432.302794           
iter:  35  11:18:32  -7.13  -3.96  -432.302876           
iter:  36  11:18:38  -7.31  -3.96  -432.302708           
iter:  37  11:18:43  -7.37  -4.04  -432.303133           
iter:  38  11:18:49  -7.51  -3.91  -432.302774           
iter:  39  11:18:55  -7.70  -4.07  -432.302632           

Converged after 39 iterations.

Dipole moment: (0.000000, -6.950321, 0.130473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +48.662097
Potential:     -142.783140
External:        +0.000000
XC:            -332.561566
Entropy (-ST):   -0.483674
Local:           -5.378186
--------------------------
Free energy:   -432.544469
Extrapolated:  -432.302632

Dipole-layer corrected work functions: 6.317039, 5.937318 eV

 Band  Eigenvalues  Occupancy
    0    -75.13491    2.00000
    1    -74.96998    2.00000
    2    -74.84711    2.00000
    3    -74.72351    2.00000
    4    -74.65333    2.00000
    5    -74.57733    2.00000
    6    -74.34346    2.00000
    7    -55.10077    2.00000
    8    -55.06110    2.00000
    9    -55.02911    2.00000
   10    -54.98066    2.00000
   11    -54.90198    2.00000
   12    -54.81985    2.00000
   13    -54.77177    2.00000
   14    -54.68208    2.00000
   15    -54.55240    2.00000
   16    -54.48357    2.00000
   17    -54.32886    2.00000
   18    -54.27836    2.00000
   19    -54.26834    2.00000
   20    -54.04684    2.00000
   21    -53.55056    2.00000
   22    -52.12272    2.00000
   23    -52.11030    2.00000
   24    -52.01990    2.00000
   25    -51.99820    2.00000
   26    -51.88549    2.00000
   27    -51.87418    2.00000
   28    -51.68784    2.00000
   29    -51.53545    2.00000
   30    -51.40209    2.00000
   31    -51.39218    2.00000
   32    -51.30475    2.00000
   33    -51.22582    2.00000
   34    -51.18223    2.00000
   35    -51.18179    2.00000
   36    -51.06076    2.00000
   37    -51.00080    2.00000
   38    -50.97518    2.00000
   39    -50.96632    2.00000
   40    -50.94179    2.00000
   41    -50.88955    2.00000
   42    -50.82502    2.00000
   43    -50.79767    2.00000
   44    -50.77272    2.00000
   45    -50.71054    2.00000
   46    -48.10199    2.00000
   47    -48.08048    2.00000
   48    -48.04354    2.00000
   49    -48.02924    2.00000
   50    -48.02531    2.00000
   51    -47.90187    2.00000
   52    -47.89863    2.00000
   53    -47.87439    2.00000
   54    -47.82749    2.00000
   55    -47.69630    2.00000
   56    -47.38953    2.00000
   57    -47.32875    2.00000
   58    -45.42982    2.00000
   59    -45.16558    2.00000
   60    -45.03065    2.00000
   61    -44.99517    2.00000
   62    -44.96684    2.00000
   63    -44.95261    2.00000
   64    -44.93023    2.00000
   65    -44.91111    2.00000
   66    -44.83716    2.00000
   67    -44.78723    2.00000
   68    -44.77186    2.00000
   69    -44.70975    2.00000
   70    -44.67076    2.00000
   71    -44.56640    2.00000
   72    -44.53502    2.00000
   73    -44.53203    2.00000
   74    -44.48831    2.00000
   75    -44.48614    2.00000
   76    -44.46326    2.00000
   77    -44.25606    2.00000
   78    -44.24971    2.00000
   79    -20.84976    2.00000
   80    -20.59450    2.00000
   81    -20.43828    2.00000
   82    -20.37347    2.00000
   83    -20.29903    2.00000
   84    -20.23361    2.00000
   85    -20.20349    2.00000
   86    -20.14548    2.00000
   87    -20.06197    2.00000
   88    -20.01178    2.00000
   89    -19.99201    2.00000
   90    -19.94667    2.00000
   91    -19.91679    2.00000
   92    -19.90362    2.00000
   93    -19.85960    2.00000
   94    -19.83886    2.00000
   95    -19.78081    2.00000
   96    -19.75793    2.00000
   97    -19.74646    2.00000
   98    -19.71930    2.00000
   99    -19.70709    2.00000
  100    -19.65394    2.00000
  101    -19.62401    2.00000
  102    -19.59380    2.00000
  103    -19.56971    2.00000
  104    -19.55394    2.00000
  105    -19.53454    2.00000
  106    -19.50777    2.00000
  107    -19.45246    2.00000
  108    -19.42916    2.00000
  109    -19.40879    2.00000
  110    -19.36412    2.00000
  111    -19.33869    2.00000
  112    -19.32867    2.00000
  113    -19.30691    2.00000
  114    -19.25949    2.00000
  115    -19.23291    2.00000
  116    -19.20053    2.00000
  117    -19.16351    2.00000
  118    -19.08481    2.00000
  119    -18.99763    2.00000
  120    -18.98927    2.00000
  121    -18.93143    2.00000
  122    -18.79179    2.00000
  123    -18.58129    2.00000
  124    -18.31688    2.00000
  125    -18.25844    2.00000
  126    -18.22786    2.00000
  127     -9.16383    2.00000
  128     -9.11864    2.00000
  129     -8.77265    2.00000
  130     -8.76300    2.00000
  131     -8.70015    2.00000
  132     -8.69297    2.00000
  133     -8.51798    2.00000
  134     -8.42771    2.00000
  135     -8.35768    2.00000
  136     -8.27945    2.00000
  137     -8.26314    2.00000
  138     -8.17437    2.00000
  139     -8.15974    2.00000
  140     -8.06550    2.00000
  141     -8.05164    2.00000
  142     -8.01665    2.00000
  143     -8.01044    2.00000
  144     -7.98470    2.00000
  145     -7.96114    2.00000
  146     -7.92828    2.00000
  147     -7.89452    2.00000
  148     -7.81888    2.00000
  149     -7.81099    2.00000
  150     -7.77261    2.00000
  151     -7.72922    2.00000
  152     -7.68981    2.00000
  153     -7.67637    2.00000
  154     -7.65305    2.00000
  155     -7.64166    2.00000
  156     -7.61551    2.00000
  157     -7.58878    2.00000
  158     -7.54930    2.00000
  159     -7.48964    2.00000
  160     -7.45357    2.00000
  161     -7.40062    2.00000
  162     -7.38305    2.00000
  163     -7.36049    2.00000
  164     -7.31631    2.00000
  165     -7.30450    2.00000
  166     -7.28069    2.00000
  167     -7.18223    2.00000
  168     -7.13162    2.00000
  169     -7.08251    2.00000
  170     -7.03587    2.00000
  171     -7.01329    2.00000
  172     -6.95448    2.00000
  173     -6.91459    2.00000
  174     -6.85472    2.00000
  175     -6.82385    2.00000
  176     -6.77693    2.00000
  177     -6.73045    2.00000
  178     -6.67484    2.00000
  179     -6.64021    2.00000
  180     -6.60181    2.00000
  181     -6.56090    2.00000
  182     -6.53833    2.00000
  183     -6.44301    2.00000
  184     -6.42133    2.00000
  185     -6.36165    2.00000
  186     -6.30002    2.00000
  187     -6.23283    2.00000
  188     -6.20319    2.00000
  189     -6.16236    2.00000
  190     -6.12198    2.00000
  191     -6.08371    2.00000
  192     -6.03588    2.00000
  193     -5.98738    2.00000
  194     -5.95967    2.00000
  195     -5.92184    2.00000
  196     -5.86276    2.00000
  197     -5.84014    2.00000
  198     -5.81442    2.00000
  199     -5.76262    2.00000
  200     -5.73678    2.00000
  201     -5.69461    2.00000
  202     -5.64056    2.00000
  203     -5.63067    2.00000
  204     -5.60938    2.00000
  205     -5.57094    2.00000
  206     -5.53843    2.00000
  207     -5.50905    2.00000
  208     -5.47962    2.00000
  209     -5.44801    2.00000
  210     -5.40868    2.00000
  211     -5.39419    2.00000
  212     -5.33951    2.00000
  213     -5.32663    2.00000
  214     -5.30193    2.00000
  215     -5.27987    2.00000
  216     -5.25669    2.00000
  217     -5.21225    2.00000
  218     -5.18863    2.00000
  219     -5.14407    2.00000
  220     -5.13493    2.00000
  221     -5.10863    2.00000
  222     -5.07254    2.00000
  223     -5.03288    2.00000
  224     -5.00939    2.00000
  225     -4.98755    2.00000
  226     -4.95650    2.00000
  227     -4.92023    2.00000
  228     -4.87140    2.00000
  229     -4.83851    2.00000
  230     -4.83163    2.00000
  231     -4.75472    2.00000
  232     -4.72189    2.00000
  233     -4.70336    2.00000
  234     -4.66595    2.00000
  235     -4.62384    2.00000
  236     -4.57112    2.00000
  237     -4.52141    2.00000
  238     -4.49174    2.00000
  239     -4.40148    2.00000
  240     -4.36139    2.00000
  241     -4.34707    2.00000
  242     -4.29001    2.00000
  243     -4.27205    2.00000
  244     -4.24298    2.00000
  245     -4.17803    2.00000
  246     -4.15337    2.00000
  247     -4.10399    2.00000
  248     -4.09212    2.00000
  249     -4.04331    2.00000
  250     -3.99879    2.00000
  251     -3.97722    2.00000
  252     -3.92992    2.00000
  253     -3.88728    2.00000
  254     -3.84743    2.00000
  255     -3.80646    2.00000
  256     -3.73985    2.00000
  257     -3.67583    2.00000
  258     -3.65706    2.00000
  259     -3.60493    2.00000
  260     -3.56047    2.00000
  261     -3.50934    2.00000
  262     -3.47990    2.00000
  263     -3.40747    2.00000
  264     -3.37002    2.00000
  265     -3.35345    2.00000
  266     -3.26036    2.00000
  267     -3.23504    2.00000
  268     -3.18760    2.00000
  269     -3.14455    2.00000
  270     -3.10441    2.00000
  271     -3.05769    2.00000
  272     -3.01303    2.00000
  273     -2.97735    2.00000
  274     -2.94805    2.00000
  275     -2.93712    2.00000
  276     -2.88833    2.00000
  277     -2.84915    2.00000
  278     -2.81311    2.00000
  279     -2.80102    2.00000
  280     -2.73515    2.00000
  281     -2.71106    2.00000
  282     -2.66865    2.00000
  283     -2.64283    2.00000
  284     -2.58156    2.00000
  285     -2.54024    2.00000
  286     -2.51690    2.00000
  287     -2.49183    2.00000
  288     -2.46544    2.00000
  289     -2.40460    2.00000
  290     -2.36988    2.00000
  291     -2.31817    2.00000
  292     -2.28187    2.00000
  293     -2.26862    2.00000
  294     -2.22808    2.00000
  295     -2.18067    2.00000
  296     -2.16278    2.00000
  297     -2.14679    2.00000
  298     -2.11939    2.00000
  299     -2.09681    2.00000
  300     -2.07279    2.00000
  301     -2.04124    2.00000
  302     -2.01162    2.00000
  303     -2.00074    2.00000
  304     -1.94058    2.00000
  305     -1.90256    2.00000
  306     -1.88938    2.00000
  307     -1.83572    2.00000
  308     -1.79340    2.00000
  309     -1.78153    2.00000
  310     -1.71498    2.00000
  311     -1.68593    2.00000
  312     -1.57434    2.00000
  313     -1.54364    2.00000
  314     -1.49730    2.00000
  315     -1.46741    2.00000
  316     -1.40534    2.00000
  317     -1.39413    2.00000
  318     -1.38019    1.99999
  319     -1.26415    1.99995
  320     -1.25037    1.99993
  321     -1.15748    1.99956
  322     -1.07342    1.99766
  323     -1.01970    1.99317
  324     -0.99592    1.98903
  325     -0.95077    1.97316
  326     -0.91432    1.94515
  327     -0.85706    1.83717
  328     -0.81309    1.64810
  329     -0.78329    1.44139
  330     -0.73711    1.01216
  331     -0.72747    0.91598
  332     -0.68406    0.52358
  333     -0.65521    0.33215
  334     -0.61004    0.14933
  335     -0.59388    0.11037
  336     -0.55889    0.05639
  337     -0.52403    0.02848
  338     -0.51105    0.02204
  339     -0.49413    0.01576
  340     -0.44561    0.00600
  341     -0.38902    0.00194
  342     -0.34960    0.00088
  343     -0.30396    0.00035
  344     -0.26331    0.00016
  345     -0.24264    0.00010
  346     -0.20726    0.00005
  347     -0.12363    0.00001
  348     -0.03861    0.00000
  349     -0.00336    0.00000
  350      0.06941    0.00000
  351      0.11535    0.00000
  352      0.17801    0.00000
  353      0.25370    0.00000
  354      0.31772    0.00000
  355      0.53374    0.00000
  356      0.64089    0.00000
  357      0.70198    0.00000
  358      0.77436    0.00000
  359      0.95275    0.00000
  360      1.13598    0.00000
  361      1.21490    0.00000
  362      1.45113    0.00000
  363      1.48705    0.00000
  364      1.53582    0.00000
  365      1.69802    0.00000
  366      1.80168    0.00000
  367      1.84570    0.00000
  368      1.95716    0.00000
  369      2.00973    0.00000
  370      2.15171    0.00000
  371      2.22060    0.00000
  372      2.24757    0.00000
  373      2.41488    0.00000
  374      2.50808    0.00000
  375      2.59631    0.00000
  376      2.67252    0.00000
  377      2.71035    0.00000
  378      2.77208    0.00000
  379      2.88726    0.00000
  380      2.95100    0.00000
  381      3.05318    0.00000
  382      3.08815    0.00000
  383      3.24680    0.00000
  384      3.30619    0.00000
  385      3.32226    0.00000
  386      3.47712    0.00000
  387      3.57211    0.00000
  388      3.75079    0.00000
  389      3.78264    0.00000
  390      3.92120    0.00000
  391      4.08276    0.00000
  392      4.22904    0.00000
  393      4.85368    0.00000
  394      4.89795    0.00000
  395      5.27601    0.00000
  396      5.44605    0.00000
  397      5.67567    0.00000
  398      5.97094    0.00000
  399      6.08765    0.00000
  400      6.12768    0.00000
  401      6.24068    0.00000

Fermi level: -0.73589

Gap: 0.010 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16151    2.70861
  1 O     0.00000   -0.06163   -1.08628
  2 O     0.45873   -0.02325   -0.66132
  3 O    -0.45873   -0.02325   -0.66132
  4 O     0.00000    0.21612   -1.88050
  5 O     0.00000    0.22731   -0.77902
  6 O     0.38184    0.47594    0.03671
  7 O    -0.38184    0.47594    0.03671
  8 O     0.00000    0.32141    0.74943
  9 O     0.00000    0.28196    0.71894
 10 O    -0.14404    0.04087   -0.00098
 11 O     0.14404    0.04087   -0.00098
 12 O     0.00000    0.26441    1.49597
 13 O    -0.79995    0.09442   -0.20501
 14 O     0.79995    0.09442   -0.20501
 15 O     0.00000   -0.56875    0.05076
 16 O     0.00000   -0.47564    0.20285
 17 O    -0.70734    0.01933   -0.74162
 18 O     0.70734    0.01933   -0.74162
 19 O     0.00000    0.07161   -0.71663
 20 O     0.00000   -0.62520    0.35029
 21 O    -1.38554    0.42871   -0.04311
 22 O     1.38554    0.42871   -0.04311
 23 O     0.00000   -0.03078    0.50733
 24 O     0.00000    0.13646   -1.73699
 25 O    -0.18717   -0.04744   -0.00346
 26 O     0.18717   -0.04744   -0.00346
 27 O     0.00000   -0.13511    0.59460
 28 O    -1.05178   -0.03859   -0.18591
 29 O     1.05178   -0.03859   -0.18591
 30 O     0.00000    0.60703    1.72202
 31 O    -0.00000    0.40521    1.02400
 32 O     0.44033    0.02402   -0.70148
 33 O    -0.44033    0.02402   -0.70148
 34 O     0.00000   -0.18439    0.04444
 35 O     0.00000    0.31832   -0.38951
 36 O    -0.10105   -0.89959   -0.03639
 37 O     0.10105   -0.89959   -0.03639
 38 O     0.00000   -0.08739    0.81611
 39 O     0.00000   -0.43412    0.22645
 40 O    -0.89165   -0.04410   -0.07497
 41 O     0.89165   -0.04410   -0.07497
 42 O     0.00000   -0.06076    1.22078
 43 O    -0.71750    0.03118    0.24384
 44 O     0.71750    0.03118    0.24384
 45 O     0.00000    0.07354    1.32346
 46 O     0.00000   -0.51575    0.80357
 47 O     0.00000    0.51899    0.79283
 48 Pt    0.00000    0.31042   -0.53141
 49 Ir    0.00000   -0.09970   -0.78062
 50 Rh    0.00000   -0.04055    0.82303
 51 Ir    0.00000   -0.35533   -0.01921
 52 Pd    0.00000   -0.37663   -0.58396
 53 Ru    0.00000   -0.18739    0.55646
 54 Pt    0.00000   -0.14759    0.02185
 55 Ru    0.00000   -0.27598   -0.66218
 56 Rh    0.00000    0.07514    1.41088
 57 Pt    0.00000    0.13094   -0.82812
 58 Ir    0.00000   -0.78429    0.37426
 59 Pt    0.00000    0.25732    0.25163
 60 Ru    0.00000   -0.03035    0.19312
 61 Ru    0.00000    0.33161   -0.13882
 62 Rh    0.00000    0.03101    1.95118
 63 Ru   -0.00000    0.70339   -0.64185
 64 Pt    0.00000   -0.38680   -0.22364
 65 Ir    0.00000    0.04295   -1.00347
 66 Os    0.00000    0.68198   -0.15368
 67 Ru    0.00000    0.28111    0.00499
 68 Pd    0.00000    0.37494   -0.52070
 69 Ru    0.00000   -0.06489   -0.39266
 70 Pd    0.00000   -0.01088   -0.30107
 71 Ir    0.00000   -0.60618   -1.89991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
         O         Pd             
          Ru   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
           Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.007565   16.588813    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014220   19.852221    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259   -0.006694   18.945097    ( 0.0000,  0.0000,  0.0000)
  10 O      1.319464    1.678885   17.799150    ( 0.0000,  0.0000,  0.0000)
  11 O      5.191054    1.678885   17.799150    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.016201   22.250954    ( 0.0000,  0.0000,  0.0000)
  13 O      4.548083    1.590466   21.134748    ( 0.0000,  0.0000,  0.0000)
  14 O      1.962435    1.590466   21.134748    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.175676   16.511521    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.174964   19.763980    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.191609   19.061912    ( 0.0000,  0.0000,  0.0000)
  25 O      1.320895    4.691012   17.798342    ( 0.0000,  0.0000,  0.0000)
  26 O      5.189623    4.691012   17.798342    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.180342   22.202402    ( 0.0000,  0.0000,  0.0000)
  28 O      4.580978    4.748040   21.121593    ( 0.0000,  0.0000,  0.0000)
  29 O      1.929540    4.748040   21.121593    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.360321   16.446362    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.355155   19.854957    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.372354   18.938169    ( 0.0000,  0.0000,  0.0000)
  40 O      1.370585    7.957057   17.777385    ( 0.0000,  0.0000,  0.0000)
  41 O      5.139932    7.957057   17.777385    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.354199   22.252656    ( 0.0000,  0.0000,  0.0000)
  43 O      4.570374    7.981930   21.110984    ( 0.0000,  0.0000,  0.0000)
  44 O      1.940143    7.981930   21.110984    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.023331   17.824762    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.580332   17.801380    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.014342   21.152764    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.580667   21.111550    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.191688   17.819862    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.783778   17.829721    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.190775   21.018537    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.789086   21.115194    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.339932   17.820209    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.962487   17.831574    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.344378   21.209008    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.968954   21.083308    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:19:03  -1.53         -447.353079           
iter:   2  11:19:09  +0.37  -1.49  -1179.049151           
iter:   3  11:19:15  -0.41  -0.68  -441.649749           
iter:   4  11:19:20  -0.25  -1.56  -433.007730           
iter:   5  11:19:26  -0.96  -1.87  -433.232126           
iter:   6  11:19:31  -1.55  -2.03  -433.280562           
iter:   7  11:19:37  -2.18  -2.10  -433.320326           
iter:   8  11:19:43  -2.74  -2.09  -432.906540           
iter:   9  11:19:48  -3.28  -2.33  -433.206184           
iter:  10  11:19:54  -4.03  -2.19  -432.979418           
iter:  11  11:19:59  -4.32  -2.29  -432.807216           
iter:  12  11:20:05  -4.82  -2.42  -432.718664           
iter:  13  11:20:11  -4.17  -2.54  -432.643042           
iter:  14  11:20:16  -4.56  -2.72  -432.735377           
iter:  15  11:20:22  -4.48  -2.48  -432.650973           
iter:  16  11:20:27  -4.66  -2.66  -432.610304           
iter:  17  11:20:33  -4.99  -2.91  -432.608130           
iter:  18  11:20:39  -4.97  -2.95  -432.601673           
iter:  19  11:20:44  -5.50  -3.12  -432.601591           
iter:  20  11:20:50  -5.65  -3.08  -432.599709           
iter:  21  11:20:55  -5.87  -3.26  -432.600287           
iter:  22  11:21:01  -5.59  -3.19  -432.601535           
iter:  23  11:21:07  -5.82  -3.30  -432.599177           
iter:  24  11:21:12  -6.39  -3.49  -432.599487           
iter:  25  11:21:18  -6.32  -3.52  -432.597897           
iter:  26  11:21:23  -6.71  -3.82  -432.598539           
iter:  27  11:21:29  -7.05  -3.78  -432.598107           
iter:  28  11:21:35  -7.44  -3.95  -432.598166           
iter:  29  11:21:40  -6.96  -3.98  -432.598064           
iter:  30  11:21:46  -6.96  -4.00  -432.598467           
iter:  31  11:21:51  -7.46  -4.18  -432.598204           

Converged after 31 iterations.

Dipole moment: (0.000000, -5.004036, 0.113112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +30.428813
Potential:     -127.671416
External:        +0.000000
XC:            -329.847336
Entropy (-ST):   -0.486121
Local:           -5.265205
--------------------------
Free energy:   -432.841265
Extrapolated:  -432.598204

Dipole-layer corrected work functions: 6.335359, 6.006164 eV

 Band  Eigenvalues  Occupancy
    0    -75.02390    2.00000
    1    -74.89070    2.00000
    2    -74.79199    2.00000
    3    -74.71198    2.00000
    4    -74.65698    2.00000
    5    -74.56432    2.00000
    6    -74.36932    2.00000
    7    -55.13112    2.00000
    8    -55.09196    2.00000
    9    -55.05614    2.00000
   10    -55.00755    2.00000
   11    -54.93487    2.00000
   12    -54.84636    2.00000
   13    -54.79787    2.00000
   14    -54.70955    2.00000
   15    -54.57710    2.00000
   16    -54.50916    2.00000
   17    -54.35588    2.00000
   18    -54.35451    2.00000
   19    -54.30303    2.00000
   20    -54.10527    2.00000
   21    -53.62911    2.00000
   22    -52.25600    2.00000
   23    -52.25377    2.00000
   24    -52.21639    2.00000
   25    -52.19662    2.00000
   26    -52.06750    2.00000
   27    -52.06400    2.00000
   28    -51.65352    2.00000
   29    -51.64577    2.00000
   30    -51.49936    2.00000
   31    -51.32892    2.00000
   32    -51.32277    2.00000
   33    -51.25065    2.00000
   34    -51.20561    2.00000
   35    -51.15974    2.00000
   36    -51.11178    2.00000
   37    -51.02915    2.00000
   38    -51.00282    2.00000
   39    -50.99053    2.00000
   40    -50.98708    2.00000
   41    -50.91399    2.00000
   42    -50.88281    2.00000
   43    -50.87704    2.00000
   44    -50.82068    2.00000
   45    -50.73586    2.00000
   46    -48.12848    2.00000
   47    -48.10453    2.00000
   48    -48.04977    2.00000
   49    -48.01483    2.00000
   50    -47.96461    2.00000
   51    -47.95616    2.00000
   52    -47.90300    2.00000
   53    -47.89653    2.00000
   54    -47.76384    2.00000
   55    -47.71903    2.00000
   56    -47.40782    2.00000
   57    -47.34218    2.00000
   58    -45.27618    2.00000
   59    -45.09857    2.00000
   60    -44.95643    2.00000
   61    -44.94765    2.00000
   62    -44.93248    2.00000
   63    -44.88273    2.00000
   64    -44.87064    2.00000
   65    -44.81456    2.00000
   66    -44.77633    2.00000
   67    -44.72342    2.00000
   68    -44.70192    2.00000
   69    -44.63859    2.00000
   70    -44.63726    2.00000
   71    -44.57292    2.00000
   72    -44.56035    2.00000
   73    -44.54706    2.00000
   74    -44.49576    2.00000
   75    -44.47920    2.00000
   76    -44.42109    2.00000
   77    -44.28236    2.00000
   78    -44.27694    2.00000
   79    -20.86700    2.00000
   80    -20.61578    2.00000
   81    -20.44228    2.00000
   82    -20.37303    2.00000
   83    -20.31872    2.00000
   84    -20.23534    2.00000
   85    -20.18708    2.00000
   86    -20.14954    2.00000
   87    -20.06688    2.00000
   88    -20.03030    2.00000
   89    -20.01027    2.00000
   90    -19.95239    2.00000
   91    -19.93240    2.00000
   92    -19.91417    2.00000
   93    -19.86652    2.00000
   94    -19.84293    2.00000
   95    -19.77237    2.00000
   96    -19.75847    2.00000
   97    -19.74317    2.00000
   98    -19.72270    2.00000
   99    -19.69556    2.00000
  100    -19.66607    2.00000
  101    -19.61994    2.00000
  102    -19.59844    2.00000
  103    -19.57373    2.00000
  104    -19.56549    2.00000
  105    -19.53128    2.00000
  106    -19.47638    2.00000
  107    -19.45376    2.00000
  108    -19.43878    2.00000
  109    -19.41476    2.00000
  110    -19.37470    2.00000
  111    -19.35738    2.00000
  112    -19.33861    2.00000
  113    -19.30918    2.00000
  114    -19.27819    2.00000
  115    -19.24890    2.00000
  116    -19.24599    2.00000
  117    -19.19228    2.00000
  118    -19.13247    2.00000
  119    -19.06616    2.00000
  120    -19.02348    2.00000
  121    -18.69908    2.00000
  122    -18.64573    2.00000
  123    -18.48352    2.00000
  124    -18.34263    2.00000
  125    -18.28366    2.00000
  126    -18.25315    2.00000
  127     -9.19011    2.00000
  128     -9.14399    2.00000
  129     -8.80985    2.00000
  130     -8.73943    2.00000
  131     -8.72180    2.00000
  132     -8.69249    2.00000
  133     -8.54214    2.00000
  134     -8.39676    2.00000
  135     -8.38195    2.00000
  136     -8.30426    2.00000
  137     -8.26179    2.00000
  138     -8.18601    2.00000
  139     -8.17979    2.00000
  140     -8.07917    2.00000
  141     -8.07253    2.00000
  142     -8.02764    2.00000
  143     -7.99543    2.00000
  144     -7.97565    2.00000
  145     -7.91450    2.00000
  146     -7.90517    2.00000
  147     -7.88336    2.00000
  148     -7.82833    2.00000
  149     -7.79810    2.00000
  150     -7.77727    2.00000
  151     -7.73879    2.00000
  152     -7.68997    2.00000
  153     -7.65878    2.00000
  154     -7.63399    2.00000
  155     -7.61194    2.00000
  156     -7.58879    2.00000
  157     -7.58083    2.00000
  158     -7.50468    2.00000
  159     -7.48070    2.00000
  160     -7.45618    2.00000
  161     -7.41914    2.00000
  162     -7.39156    2.00000
  163     -7.35520    2.00000
  164     -7.32755    2.00000
  165     -7.27386    2.00000
  166     -7.23503    2.00000
  167     -7.18822    2.00000
  168     -7.11803    2.00000
  169     -7.10466    2.00000
  170     -7.05898    2.00000
  171     -7.04375    2.00000
  172     -7.00371    2.00000
  173     -6.96038    2.00000
  174     -6.88101    2.00000
  175     -6.83099    2.00000
  176     -6.76383    2.00000
  177     -6.73729    2.00000
  178     -6.68526    2.00000
  179     -6.64757    2.00000
  180     -6.58843    2.00000
  181     -6.57494    2.00000
  182     -6.52489    2.00000
  183     -6.45792    2.00000
  184     -6.42171    2.00000
  185     -6.35045    2.00000
  186     -6.29177    2.00000
  187     -6.23689    2.00000
  188     -6.19598    2.00000
  189     -6.17797    2.00000
  190     -6.13299    2.00000
  191     -6.08521    2.00000
  192     -6.03390    2.00000
  193     -5.99664    2.00000
  194     -5.94558    2.00000
  195     -5.90900    2.00000
  196     -5.86361    2.00000
  197     -5.84157    2.00000
  198     -5.80178    2.00000
  199     -5.77093    2.00000
  200     -5.72699    2.00000
  201     -5.69812    2.00000
  202     -5.63784    2.00000
  203     -5.62403    2.00000
  204     -5.60977    2.00000
  205     -5.57670    2.00000
  206     -5.55733    2.00000
  207     -5.51555    2.00000
  208     -5.48011    2.00000
  209     -5.45450    2.00000
  210     -5.41534    2.00000
  211     -5.40449    2.00000
  212     -5.35816    2.00000
  213     -5.34061    2.00000
  214     -5.31984    2.00000
  215     -5.29502    2.00000
  216     -5.27701    2.00000
  217     -5.21419    2.00000
  218     -5.18231    2.00000
  219     -5.16622    2.00000
  220     -5.14656    2.00000
  221     -5.09311    2.00000
  222     -5.07494    2.00000
  223     -5.04647    2.00000
  224     -5.02668    2.00000
  225     -5.00384    2.00000
  226     -4.97426    2.00000
  227     -4.92761    2.00000
  228     -4.90265    2.00000
  229     -4.87345    2.00000
  230     -4.84333    2.00000
  231     -4.78010    2.00000
  232     -4.74268    2.00000
  233     -4.71168    2.00000
  234     -4.66966    2.00000
  235     -4.63950    2.00000
  236     -4.58087    2.00000
  237     -4.52185    2.00000
  238     -4.50823    2.00000
  239     -4.39300    2.00000
  240     -4.36226    2.00000
  241     -4.34900    2.00000
  242     -4.31428    2.00000
  243     -4.28037    2.00000
  244     -4.26554    2.00000
  245     -4.19082    2.00000
  246     -4.17849    2.00000
  247     -4.10643    2.00000
  248     -4.04816    2.00000
  249     -4.01896    2.00000
  250     -3.99338    2.00000
  251     -3.96745    2.00000
  252     -3.93871    2.00000
  253     -3.89109    2.00000
  254     -3.82109    2.00000
  255     -3.78317    2.00000
  256     -3.70195    2.00000
  257     -3.67555    2.00000
  258     -3.65147    2.00000
  259     -3.57393    2.00000
  260     -3.55981    2.00000
  261     -3.53093    2.00000
  262     -3.49508    2.00000
  263     -3.40931    2.00000
  264     -3.38189    2.00000
  265     -3.36859    2.00000
  266     -3.27620    2.00000
  267     -3.26569    2.00000
  268     -3.21297    2.00000
  269     -3.18101    2.00000
  270     -3.14182    2.00000
  271     -3.09488    2.00000
  272     -3.04644    2.00000
  273     -3.01812    2.00000
  274     -2.99347    2.00000
  275     -2.98168    2.00000
  276     -2.91871    2.00000
  277     -2.87548    2.00000
  278     -2.85122    2.00000
  279     -2.80980    2.00000
  280     -2.77162    2.00000
  281     -2.72901    2.00000
  282     -2.71022    2.00000
  283     -2.66367    2.00000
  284     -2.61994    2.00000
  285     -2.55818    2.00000
  286     -2.54246    2.00000
  287     -2.51091    2.00000
  288     -2.48862    2.00000
  289     -2.44160    2.00000
  290     -2.41699    2.00000
  291     -2.34503    2.00000
  292     -2.30041    2.00000
  293     -2.26558    2.00000
  294     -2.24982    2.00000
  295     -2.20058    2.00000
  296     -2.17057    2.00000
  297     -2.16683    2.00000
  298     -2.13577    2.00000
  299     -2.10000    2.00000
  300     -2.08204    2.00000
  301     -2.05735    2.00000
  302     -2.03243    2.00000
  303     -1.98752    2.00000
  304     -1.95087    2.00000
  305     -1.91996    2.00000
  306     -1.89075    2.00000
  307     -1.85094    2.00000
  308     -1.83186    2.00000
  309     -1.80038    2.00000
  310     -1.77521    2.00000
  311     -1.71219    2.00000
  312     -1.61314    2.00000
  313     -1.57026    2.00000
  314     -1.52414    2.00000
  315     -1.48466    2.00000
  316     -1.44540    2.00000
  317     -1.41940    2.00000
  318     -1.40673    1.99999
  319     -1.29912    1.99995
  320     -1.27547    1.99993
  321     -1.18497    1.99955
  322     -1.10133    1.99760
  323     -1.03925    1.99171
  324     -1.02312    1.98857
  325     -0.97351    1.96948
  326     -0.92506    1.92153
  327     -0.87632    1.80465
  328     -0.83947    1.63105
  329     -0.81132    1.43149
  330     -0.78053    1.15255
  331     -0.75757    0.92435
  332     -0.71445    0.53239
  333     -0.67754    0.29555
  334     -0.63350    0.13409
  335     -0.61756    0.09930
  336     -0.58449    0.05252
  337     -0.55427    0.02904
  338     -0.53342    0.01923
  339     -0.52176    0.01526
  340     -0.47579    0.00611
  341     -0.43071    0.00249
  342     -0.38846    0.00107
  343     -0.31448    0.00024
  344     -0.27982    0.00012
  345     -0.26783    0.00010
  346     -0.24030    0.00006
  347     -0.16582    0.00001
  348     -0.07113    0.00000
  349     -0.04433    0.00000
  350     -0.00453    0.00000
  351      0.06750    0.00000
  352      0.13777    0.00000
  353      0.22342    0.00000
  354      0.29078    0.00000
  355      0.49937    0.00000
  356      0.65631    0.00000
  357      0.69257    0.00000
  358      0.74808    0.00000
  359      0.93042    0.00000
  360      1.11441    0.00000
  361      1.18944    0.00000
  362      1.44969    0.00000
  363      1.54384    0.00000
  364      1.58725    0.00000
  365      1.65948    0.00000
  366      1.77865    0.00000
  367      1.81907    0.00000
  368      1.93219    0.00000
  369      1.98805    0.00000
  370      2.10497    0.00000
  371      2.20615    0.00000
  372      2.28201    0.00000
  373      2.37645    0.00000
  374      2.48032    0.00000
  375      2.55938    0.00000
  376      2.61746    0.00000
  377      2.64330    0.00000
  378      2.72302    0.00000
  379      2.84710    0.00000
  380      2.91742    0.00000
  381      2.98564    0.00000
  382      3.01245    0.00000
  383      3.15490    0.00000
  384      3.24020    0.00000
  385      3.28175    0.00000
  386      3.36086    0.00000
  387      3.42002    0.00000
  388      3.53106    0.00000
  389      3.66779    0.00000
  390      3.85886    0.00000
  391      4.04355    0.00000
  392      4.15726    0.00000
  393      4.82427    0.00000
  394      4.83494    0.00000
  395      5.27555    0.00000
  396      5.46087    0.00000
  397      5.63068    0.00000
  398      5.94777    0.00000
  399      6.04739    0.00000
  400      6.11371    0.00000
  401      6.25670    0.00000

Fermi level: -0.76515

Gap: 0.023 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15596    2.63344
  1 O     0.00000   -0.06019   -1.07227
  2 O     0.45859   -0.02230   -0.65897
  3 O    -0.45859   -0.02230   -0.65897
  4 O     0.00000    0.14228   -0.72108
  5 O     0.00000    0.14658   -1.00514
  6 O     0.37632    0.49028    0.00951
  7 O    -0.37632    0.49028    0.00951
  8 O     0.00000    0.18326    0.27115
  9 O     0.00000    0.09640    0.10528
 10 O     0.02087    0.24178    0.08832
 11 O    -0.02087    0.24178    0.08832
 12 O     0.00000    0.07970    0.57506
 13 O    -0.35469    0.05825    0.14513
 14 O     0.35469    0.05825    0.14513
 15 O     0.00000   -0.56670    0.04117
 16 O     0.00000   -0.48453    0.20927
 17 O    -0.71266    0.01983   -0.74255
 18 O     0.71266    0.01983   -0.74255
 19 O     0.00000   -0.01575   -0.24276
 20 O     0.00000   -0.64256    0.36337
 21 O    -1.39109    0.43150   -0.05031
 22 O     1.39109    0.43150   -0.05031
 23 O     0.00000   -0.07194    0.24862
 24 O     0.00000    0.13561   -0.63179
 25 O     0.00633   -0.19406    0.09169
 26 O    -0.00633   -0.19406    0.09169
 27 O     0.00000   -0.07762    0.14543
 28 O    -0.40783   -0.04762    0.15229
 29 O     0.40783   -0.04762    0.15229
 30 O     0.00000    0.59903    1.68781
 31 O    -0.00000    0.40565    1.07580
 32 O     0.43825    0.02438   -0.70152
 33 O    -0.43825    0.02438   -0.70152
 34 O     0.00000   -0.11851   -0.07832
 35 O     0.00000    0.39898   -0.61342
 36 O    -0.09136   -0.91278   -0.04719
 37 O     0.09136   -0.91278   -0.04719
 38 O     0.00000   -0.01251    0.31144
 39 O     0.00000   -0.18630   -0.02963
 40 O    -0.33970   -0.02610   -0.09611
 41 O     0.33970   -0.02610   -0.09611
 42 O     0.00000    0.02145    0.55570
 43 O    -0.36682    0.03979    0.44649
 44 O     0.36682    0.03979    0.44649
 45 O     0.00000    0.06809    1.31740
 46 O     0.00000   -0.51589    0.79983
 47 O     0.00000    0.51924    0.78983
 48 Pt    0.00000    0.30763   -0.55013
 49 Ir    0.00000   -0.09942   -0.80187
 50 Rh    0.00000   -0.03538    0.75758
 51 Ir    0.00000   -0.30209    0.00182
 52 Pd    0.00000   -0.00220   -0.09742
 53 Ru    0.00000    0.16903   -0.31408
 54 Pt    0.00000   -0.07765   -0.19513
 55 Ru    0.00000   -0.07945    0.01840
 56 Rh    0.00000    0.07191    1.41316
 57 Pt    0.00000    0.11791   -0.84149
 58 Ir    0.00000   -0.78433    0.52570
 59 Pt    0.00000    0.21271    0.27237
 60 Ru    0.00000   -0.03340    0.03826
 61 Ru    0.00000   -0.09715   -0.66021
 62 Rh    0.00000   -0.05546    0.01301
 63 Ru    0.00000    0.25192   -0.01997
 64 Pt    0.00000   -0.38614   -0.22197
 65 Ir    0.00000    0.06052   -1.01546
 66 Os    0.00000    0.69832    0.17745
 67 Ru    0.00000    0.27874   -0.04870
 68 Pd    0.00000    0.00508   -0.06008
 69 Ru    0.00000   -0.02765   -0.77768
 70 Pd    0.00000    0.03084   -0.31730
 71 Ir    0.00000   -0.19820   -0.35103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  PtO                
       O     O    Ru   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.025477   16.533127    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.037769   19.887294    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259   -0.000082   18.921909    ( 0.0000,  0.0000,  0.0000)
  10 O      1.333766    1.726847   17.813896    ( 0.0000,  0.0000,  0.0000)
  11 O      5.176752    1.726847   17.813896    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.026808   22.304170    ( 0.0000,  0.0000,  0.0000)
  13 O      4.518992    1.597628   21.177262    ( 0.0000,  0.0000,  0.0000)
  14 O      1.991526    1.597628   21.177262    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.170844   16.488659    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.163002   19.786092    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.210257   18.988719    ( 0.0000,  0.0000,  0.0000)
  25 O      1.333683    4.650316   17.813476    ( 0.0000,  0.0000,  0.0000)
  26 O      5.176835    4.650316   17.813476    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.170899   22.203576    ( 0.0000,  0.0000,  0.0000)
  28 O      4.555208    4.736978   21.160036    ( 0.0000,  0.0000,  0.0000)
  29 O      1.955310    4.736978   21.160036    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.346383   16.423122    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.351416   19.893281    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355020   18.900996    ( 0.0000,  0.0000,  0.0000)
  40 O      1.356784    7.953549   17.763690    ( 0.0000,  0.0000,  0.0000)
  41 O      5.153734    7.953549   17.763690    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.355654   22.310078    ( 0.0000,  0.0000,  0.0000)
  43 O      4.543062    7.990353   21.180673    ( 0.0000,  0.0000,  0.0000)
  44 O      1.967455    7.990353   21.180673    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.037139   17.828954    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.607260   17.743802    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.008991   21.110164    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.573464   21.129863    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.188997   17.825331    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.764030   17.739156    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.182061   20.957031    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.813774   21.128491    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.326374   17.827308    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.959781   17.729794    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.345939   21.165278    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.954435   21.073364    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:22:00  -1.38         -438.277953           
iter:   2  11:22:06  -1.17  -1.74  -635.131763           
iter:   3  11:22:11  -1.54  -1.02  -437.535664           
iter:   4  11:22:17  -2.26  -1.79  -433.792880           
iter:   5  11:22:23  -3.11  -2.07  -432.945502           
iter:   6  11:22:28  -3.58  -2.40  -432.905993           
iter:   7  11:22:34  -3.72  -2.45  -432.833706           
iter:   8  11:22:39  -3.93  -2.62  -432.829939           
iter:   9  11:22:45  -4.56  -2.57  -432.854621           
iter:  10  11:22:51  -4.64  -2.57  -432.800244           
iter:  11  11:22:56  -4.31  -2.75  -432.856230           
iter:  12  11:23:02  -4.44  -2.52  -432.793892           
iter:  13  11:23:07  -4.64  -2.81  -432.789186           
iter:  14  11:23:13  -5.05  -2.92  -432.787004           
iter:  15  11:23:19  -5.38  -2.96  -432.782857           
iter:  16  11:23:24  -5.35  -3.11  -432.785177           
iter:  17  11:23:30  -5.69  -3.26  -432.783677           
iter:  18  11:23:35  -5.65  -3.09  -432.782338           
iter:  19  11:23:41  -6.00  -3.47  -432.781969           
iter:  20  11:23:47  -6.31  -3.48  -432.782291           
iter:  21  11:23:52  -6.00  -3.56  -432.782299           
iter:  22  11:23:58  -5.86  -3.63  -432.782050           
iter:  23  11:24:03  -5.93  -3.78  -432.784429           
iter:  24  11:24:09  -6.16  -3.13  -432.781476           
iter:  25  11:24:15  -6.89  -3.99  -432.781319           
iter:  26  11:24:20  -6.91  -3.98  -432.781666           
iter:  27  11:24:26  -7.03  -4.02  -432.781589           
iter:  28  11:24:31  -7.10  -4.11  -432.781992           
iter:  29  11:24:37  -7.13  -3.94  -432.781150           
iter:  30  11:24:42  -7.06  -3.89  -432.781729           
iter:  31  11:24:48  -7.40  -4.11  -432.781729           

Converged after 31 iterations.

Dipole moment: (0.000000, -10.723985, 0.042111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +32.828115
Potential:     -130.373500
External:        +0.000000
XC:            -329.742507
Entropy (-ST):   -0.479386
Local:           -5.254143
--------------------------
Free energy:   -433.021422
Extrapolated:  -432.781729

Dipole-layer corrected work functions: 6.321558, 6.199002 eV

 Band  Eigenvalues  Occupancy
    0    -74.92418    2.00000
    1    -74.87627    2.00000
    2    -74.86241    2.00000
    3    -74.78099    2.00000
    4    -74.72360    2.00000
    5    -74.68132    2.00000
    6    -74.43860    2.00000
    7    -55.18984    2.00000
    8    -55.14784    2.00000
    9    -55.10984    2.00000
   10    -55.06500    2.00000
   11    -54.99075    2.00000
   12    -54.90889    2.00000
   13    -54.86008    2.00000
   14    -54.76452    2.00000
   15    -54.63893    2.00000
   16    -54.57243    2.00000
   17    -54.48622    2.00000
   18    -54.41710    2.00000
   19    -54.36594    2.00000
   20    -54.19413    2.00000
   21    -53.78175    2.00000
   22    -52.17688    2.00000
   23    -52.17324    2.00000
   24    -52.12086    2.00000
   25    -52.08926    2.00000
   26    -51.96874    2.00000
   27    -51.94994    2.00000
   28    -51.74596    2.00000
   29    -51.55791    2.00000
   30    -51.46219    2.00000
   31    -51.39008    2.00000
   32    -51.31658    2.00000
   33    -51.26419    2.00000
   34    -51.20993    2.00000
   35    -51.17947    2.00000
   36    -51.08911    2.00000
   37    -51.05898    2.00000
   38    -51.04912    2.00000
   39    -51.04468    2.00000
   40    -51.02929    2.00000
   41    -50.98453    2.00000
   42    -50.97414    2.00000
   43    -50.93628    2.00000
   44    -50.87678    2.00000
   45    -50.79627    2.00000
   46    -48.22132    2.00000
   47    -48.20867    2.00000
   48    -48.11251    2.00000
   49    -48.10546    2.00000
   50    -48.05481    2.00000
   51    -48.01225    2.00000
   52    -47.96056    2.00000
   53    -47.95665    2.00000
   54    -47.81422    2.00000
   55    -47.78217    2.00000
   56    -47.45710    2.00000
   57    -47.38161    2.00000
   58    -45.21447    2.00000
   59    -45.05996    2.00000
   60    -45.01966    2.00000
   61    -44.99373    2.00000
   62    -44.95583    2.00000
   63    -44.87324    2.00000
   64    -44.86370    2.00000
   65    -44.81505    2.00000
   66    -44.79697    2.00000
   67    -44.74403    2.00000
   68    -44.73448    2.00000
   69    -44.69107    2.00000
   70    -44.67791    2.00000
   71    -44.62897    2.00000
   72    -44.60987    2.00000
   73    -44.60258    2.00000
   74    -44.59663    2.00000
   75    -44.57742    2.00000
   76    -44.56924    2.00000
   77    -44.35072    2.00000
   78    -44.34718    2.00000
   79    -20.95188    2.00000
   80    -20.68910    2.00000
   81    -20.52652    2.00000
   82    -20.42906    2.00000
   83    -20.38118    2.00000
   84    -20.30283    2.00000
   85    -20.27545    2.00000
   86    -20.24226    2.00000
   87    -20.11935    2.00000
   88    -20.09295    2.00000
   89    -20.05844    2.00000
   90    -20.01408    2.00000
   91    -19.99961    2.00000
   92    -19.97652    2.00000
   93    -19.93363    2.00000
   94    -19.91136    2.00000
   95    -19.85164    2.00000
   96    -19.82873    2.00000
   97    -19.81894    2.00000
   98    -19.79409    2.00000
   99    -19.75194    2.00000
  100    -19.72514    2.00000
  101    -19.67998    2.00000
  102    -19.66394    2.00000
  103    -19.64684    2.00000
  104    -19.63501    2.00000
  105    -19.62297    2.00000
  106    -19.55902    2.00000
  107    -19.52097    2.00000
  108    -19.47626    2.00000
  109    -19.45691    2.00000
  110    -19.42716    2.00000
  111    -19.41320    2.00000
  112    -19.38960    2.00000
  113    -19.38315    2.00000
  114    -19.35560    2.00000
  115    -19.29278    2.00000
  116    -19.21974    2.00000
  117    -19.17715    2.00000
  118    -19.11661    2.00000
  119    -19.05906    2.00000
  120    -18.95431    2.00000
  121    -18.64715    2.00000
  122    -18.58135    2.00000
  123    -18.43653    2.00000
  124    -18.40049    2.00000
  125    -18.34006    2.00000
  126    -18.30892    2.00000
  127     -9.25195    2.00000
  128     -9.21283    2.00000
  129     -8.87373    2.00000
  130     -8.85910    2.00000
  131     -8.78325    2.00000
  132     -8.68852    2.00000
  133     -8.61179    2.00000
  134     -8.53575    2.00000
  135     -8.44455    2.00000
  136     -8.35715    2.00000
  137     -8.33902    2.00000
  138     -8.25421    2.00000
  139     -8.16339    2.00000
  140     -8.13517    2.00000
  141     -8.12554    2.00000
  142     -8.10447    2.00000
  143     -8.09056    2.00000
  144     -8.04214    2.00000
  145     -7.95800    2.00000
  146     -7.94476    2.00000
  147     -7.89189    2.00000
  148     -7.85349    2.00000
  149     -7.84582    2.00000
  150     -7.83278    2.00000
  151     -7.79653    2.00000
  152     -7.77998    2.00000
  153     -7.73100    2.00000
  154     -7.68932    2.00000
  155     -7.66693    2.00000
  156     -7.63163    2.00000
  157     -7.58782    2.00000
  158     -7.55227    2.00000
  159     -7.51617    2.00000
  160     -7.50310    2.00000
  161     -7.47564    2.00000
  162     -7.44462    2.00000
  163     -7.41653    2.00000
  164     -7.37578    2.00000
  165     -7.35173    2.00000
  166     -7.28186    2.00000
  167     -7.20099    2.00000
  168     -7.15295    2.00000
  169     -7.12951    2.00000
  170     -7.09773    2.00000
  171     -7.08043    2.00000
  172     -7.03555    2.00000
  173     -6.98327    2.00000
  174     -6.91834    2.00000
  175     -6.85098    2.00000
  176     -6.80810    2.00000
  177     -6.78169    2.00000
  178     -6.75373    2.00000
  179     -6.69258    2.00000
  180     -6.64932    2.00000
  181     -6.63216    2.00000
  182     -6.56353    2.00000
  183     -6.52068    2.00000
  184     -6.45128    2.00000
  185     -6.41816    2.00000
  186     -6.34567    2.00000
  187     -6.27290    2.00000
  188     -6.24102    2.00000
  189     -6.21438    2.00000
  190     -6.17633    2.00000
  191     -6.11719    2.00000
  192     -6.08137    2.00000
  193     -6.03430    2.00000
  194     -5.99804    2.00000
  195     -5.95770    2.00000
  196     -5.92089    2.00000
  197     -5.89539    2.00000
  198     -5.85375    2.00000
  199     -5.81634    2.00000
  200     -5.79311    2.00000
  201     -5.73231    2.00000
  202     -5.68756    2.00000
  203     -5.67746    2.00000
  204     -5.66200    2.00000
  205     -5.60174    2.00000
  206     -5.58331    2.00000
  207     -5.54686    2.00000
  208     -5.52618    2.00000
  209     -5.49277    2.00000
  210     -5.46195    2.00000
  211     -5.43161    2.00000
  212     -5.41185    2.00000
  213     -5.38042    2.00000
  214     -5.35403    2.00000
  215     -5.33876    2.00000
  216     -5.29494    2.00000
  217     -5.25520    2.00000
  218     -5.24086    2.00000
  219     -5.21727    2.00000
  220     -5.18041    2.00000
  221     -5.16125    2.00000
  222     -5.10563    2.00000
  223     -5.07683    2.00000
  224     -5.05095    2.00000
  225     -5.02430    2.00000
  226     -4.98618    2.00000
  227     -4.96234    2.00000
  228     -4.94604    2.00000
  229     -4.92802    2.00000
  230     -4.85961    2.00000
  231     -4.83134    2.00000
  232     -4.80129    2.00000
  233     -4.73699    2.00000
  234     -4.69877    2.00000
  235     -4.68326    2.00000
  236     -4.62015    2.00000
  237     -4.58083    2.00000
  238     -4.56690    2.00000
  239     -4.45072    2.00000
  240     -4.43672    2.00000
  241     -4.36266    2.00000
  242     -4.34514    2.00000
  243     -4.32777    2.00000
  244     -4.29254    2.00000
  245     -4.21914    2.00000
  246     -4.19076    2.00000
  247     -4.15549    2.00000
  248     -4.12373    2.00000
  249     -4.07736    2.00000
  250     -4.03986    2.00000
  251     -4.02073    2.00000
  252     -3.95733    2.00000
  253     -3.94253    2.00000
  254     -3.89189    2.00000
  255     -3.85090    2.00000
  256     -3.74311    2.00000
  257     -3.70238    2.00000
  258     -3.66963    2.00000
  259     -3.62927    2.00000
  260     -3.58992    2.00000
  261     -3.56767    2.00000
  262     -3.51903    2.00000
  263     -3.45925    2.00000
  264     -3.42576    2.00000
  265     -3.39885    2.00000
  266     -3.34236    2.00000
  267     -3.29446    2.00000
  268     -3.26261    2.00000
  269     -3.22334    2.00000
  270     -3.18364    2.00000
  271     -3.14487    2.00000
  272     -3.11396    2.00000
  273     -3.04951    2.00000
  274     -3.03994    2.00000
  275     -3.01540    2.00000
  276     -2.96421    2.00000
  277     -2.92939    2.00000
  278     -2.88869    2.00000
  279     -2.86447    2.00000
  280     -2.81702    2.00000
  281     -2.78686    2.00000
  282     -2.75766    2.00000
  283     -2.66908    2.00000
  284     -2.64890    2.00000
  285     -2.61191    2.00000
  286     -2.57974    2.00000
  287     -2.56527    2.00000
  288     -2.53482    2.00000
  289     -2.48166    2.00000
  290     -2.47234    2.00000
  291     -2.38176    2.00000
  292     -2.35270    2.00000
  293     -2.31233    2.00000
  294     -2.29330    2.00000
  295     -2.25861    2.00000
  296     -2.22847    2.00000
  297     -2.20888    2.00000
  298     -2.19043    2.00000
  299     -2.15918    2.00000
  300     -2.13828    2.00000
  301     -2.08922    2.00000
  302     -2.06826    2.00000
  303     -2.00936    2.00000
  304     -1.98494    2.00000
  305     -1.95316    2.00000
  306     -1.92760    2.00000
  307     -1.89570    2.00000
  308     -1.84949    2.00000
  309     -1.83354    2.00000
  310     -1.79203    2.00000
  311     -1.74579    2.00000
  312     -1.64549    2.00000
  313     -1.62205    2.00000
  314     -1.57830    2.00000
  315     -1.53353    2.00000
  316     -1.47727    2.00000
  317     -1.46094    1.99999
  318     -1.43890    1.99999
  319     -1.34679    1.99994
  320     -1.31884    1.99990
  321     -1.24832    1.99958
  322     -1.20429    1.99899
  323     -1.11202    1.99363
  324     -1.07852    1.98758
  325     -1.03893    1.97280
  326     -0.98822    1.92674
  327     -0.94936    1.84721
  328     -0.89647    1.61524
  329     -0.87725    1.48165
  330     -0.82476    1.00020
  331     -0.81802    0.93285
  332     -0.77689    0.55499
  333     -0.74957    0.36381
  334     -0.69175    0.13078
  335     -0.65791    0.06867
  336     -0.65233    0.06164
  337     -0.60165    0.02282
  338     -0.59056    0.01832
  339     -0.56912    0.01197
  340     -0.54756    0.00779
  341     -0.48015    0.00203
  342     -0.41299    0.00053
  343     -0.35291    0.00016
  344     -0.33174    0.00010
  345     -0.29694    0.00005
  346     -0.26333    0.00003
  347     -0.18552    0.00001
  348     -0.10608    0.00000
  349     -0.06429    0.00000
  350     -0.05368    0.00000
  351      0.02534    0.00000
  352      0.08887    0.00000
  353      0.17530    0.00000
  354      0.22887    0.00000
  355      0.43250    0.00000
  356      0.67782    0.00000
  357      0.69417    0.00000
  358      0.73313    0.00000
  359      0.86897    0.00000
  360      1.09312    0.00000
  361      1.14384    0.00000
  362      1.43620    0.00000
  363      1.54323    0.00000
  364      1.65072    0.00000
  365      1.66110    0.00000
  366      1.74337    0.00000
  367      1.79943    0.00000
  368      1.89490    0.00000
  369      1.93319    0.00000
  370      2.09402    0.00000
  371      2.16168    0.00000
  372      2.21473    0.00000
  373      2.33253    0.00000
  374      2.41600    0.00000
  375      2.48875    0.00000
  376      2.52689    0.00000
  377      2.58795    0.00000
  378      2.67669    0.00000
  379      2.79874    0.00000
  380      2.85106    0.00000
  381      2.87922    0.00000
  382      2.97592    0.00000
  383      3.01892    0.00000
  384      3.07453    0.00000
  385      3.22453    0.00000
  386      3.25889    0.00000
  387      3.39909    0.00000
  388      3.60188    0.00000
  389      3.66435    0.00000
  390      3.82904    0.00000
  391      4.12135    0.00000
  392      4.21445    0.00000
  393      4.76825    0.00000
  394      5.08257    0.00000
  395      5.24236    0.00000
  396      5.57072    0.00000
  397      5.64112    0.00000
  398      5.95668    0.00000
  399      6.09088    0.00000
  400      6.20256    0.00000
  401      6.39254    0.00000

Fermi level: -0.82474

Gap: 0.007 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.14950    2.68862
  1 O     0.00000   -0.08206   -1.14585
  2 O     0.45925   -0.02321   -0.66566
  3 O    -0.45925   -0.02321   -0.66566
  4 O     0.00000    0.03554   -0.36905
  5 O     0.00000    0.17682   -0.95016
  6 O     0.37800    0.47652    0.00756
  7 O    -0.37800    0.47652    0.00756
  8 O     0.00000   -0.14936   -0.29124
  9 O     0.00000    0.19643   -0.38697
 10 O    -0.07321   -0.28989   -0.10211
 11 O     0.07321   -0.28989   -0.10211
 12 O     0.00000   -0.02506   -0.37318
 13 O     0.02508   -0.03576   -0.16156
 14 O    -0.02508   -0.03576   -0.16156
 15 O     0.00000   -0.58391    0.04651
 16 O     0.00000   -0.46359    0.17271
 17 O    -0.70698    0.01736   -0.75243
 18 O     0.70698    0.01736   -0.75243
 19 O     0.00000    0.06467   -0.60303
 20 O     0.00000   -0.61147    0.34570
 21 O    -1.38121    0.42301   -0.03315
 22 O     1.38121    0.42301   -0.03315
 23 O     0.00000    0.02342    0.07014
 24 O     0.00000   -0.20225   -0.26817
 25 O    -0.10781    0.22249   -0.16483
 26 O     0.10781    0.22249   -0.16483
 27 O     0.00000   -0.00473   -0.15510
 28 O    -0.06323    0.09799   -0.04774
 29 O     0.06323    0.09799   -0.04774
 30 O     0.00000    0.60722    1.73537
 31 O    -0.00000    0.40293    0.97837
 32 O     0.44617    0.02458   -0.70143
 33 O    -0.44617    0.02458   -0.70143
 34 O     0.00000   -0.01022   -0.09552
 35 O    -0.00000    0.31561   -0.53516
 36 O    -0.08536   -0.91124   -0.03139
 37 O     0.08536   -0.91124   -0.03139
 38 O     0.00000   -0.03467   -0.35794
 39 O     0.00000   -0.11434   -0.53623
 40 O     0.09045    0.01163    0.02792
 41 O    -0.09045    0.01163    0.02792
 42 O     0.00000   -0.05252   -0.27778
 43 O     0.15416   -0.24886    0.23636
 44 O    -0.15416   -0.24886    0.23636
 45 O     0.00000    0.06963    1.32758
 46 O     0.00000   -0.51540    0.81448
 47 O     0.00000    0.51711    0.80023
 48 Pt    0.00000    0.31487   -0.54402
 49 Ir    0.00000   -0.11182   -0.82343
 50 Rh    0.00000    0.06199    0.37300
 51 Ir    0.00000   -0.32519   -0.03464
 52 Pd    0.00000    0.12103    0.02830
 53 Ru    0.00000   -0.41017    0.59383
 54 Pt    0.00000    0.10326   -0.14557
 55 Ru    0.00000    0.09474    0.84449
 56 Rh    0.00000    0.07627    1.41189
 57 Pt    0.00000    0.12611   -0.83421
 58 Ir    0.00000   -0.81458    0.04638
 59 Pt    0.00000    0.23791    0.25027
 60 Ru    0.00000    0.05657    0.46453
 61 Ru    0.00000    0.48016    0.84802
 62 Rh    0.00000    0.13305    0.33446
 63 Ru    0.00000   -0.30185    0.68972
 64 Pt    0.00000   -0.38954   -0.23014
 65 Ir    0.00000    0.06391   -1.02854
 66 Os    0.00000    0.67943   -0.45818
 67 Ru    0.00000    0.28908   -0.02502
 68 Pd    0.00000   -0.05888   -0.08583
 69 Ru    0.00000    0.00000    0.64851
 70 Pd    0.00000    0.02048   -0.43660
 71 Ir   -0.00000    0.60711    1.11436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.037785   16.467862    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.039731   19.886990    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.019218   18.888239    ( 0.0000,  0.0000,  0.0000)
  10 O      1.333784    1.728407   17.813511    ( 0.0000,  0.0000,  0.0000)
  11 O      5.176734    1.728407   17.813511    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.030938   22.311686    ( 0.0000,  0.0000,  0.0000)
  13 O      4.501702    1.598916   21.183418    ( 0.0000,  0.0000,  0.0000)
  14 O      2.008815    1.598916   21.183418    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.173560   16.430350    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.158914   19.805532    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.205257   18.926795    ( 0.0000,  0.0000,  0.0000)
  25 O      1.330310    4.647469   17.808752    ( 0.0000,  0.0000,  0.0000)
  26 O      5.180208    4.647469   17.808752    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.165359   22.197455    ( 0.0000,  0.0000,  0.0000)
  28 O      4.531022    4.739001   21.173322    ( 0.0000,  0.0000,  0.0000)
  29 O      1.979495    4.739001   21.173322    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.337822   16.406120    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.347377   19.890473    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.335752   18.847723    ( 0.0000,  0.0000,  0.0000)
  40 O      1.349772    7.952520   17.758641    ( 0.0000,  0.0000,  0.0000)
  41 O      5.160746    7.952520   17.758641    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.352628   22.324985    ( 0.0000,  0.0000,  0.0000)
  43 O      4.535692    7.976373   21.232780    ( 0.0000,  0.0000,  0.0000)
  44 O      1.974825    7.976373   21.232780    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.049420   17.828950    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.589628   17.761605    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.012652   21.080072    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.575376   21.195598    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.191457   17.862442    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.791016   17.755340    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187903   20.962019    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.807707   21.180550    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.318640   17.820935    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.958270   17.724495    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.348265   21.110676    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.987557   21.136908    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:24:57  -1.58         -442.406768           
iter:   2  11:25:03  -0.33  -1.61  -880.039098           
iter:   3  11:25:08  -1.07  -0.82  -445.552475           
iter:   4  11:25:14  -1.67  -1.60  -433.180840           
iter:   5  11:25:19  -2.31  -2.23  -433.635577           
iter:   6  11:25:25  -2.88  -2.12  -433.046813           
iter:   7  11:25:30  -2.97  -2.36  -432.925603           
iter:   8  11:25:36  -3.71  -2.41  -432.883471           
iter:   9  11:25:42  -3.82  -2.54  -432.819315           
iter:  10  11:25:47  -4.14  -2.73  -432.836959           
iter:  11  11:25:53  -4.04  -2.67  -432.873883           
iter:  12  11:25:58  -4.59  -2.47  -432.802473           
iter:  13  11:26:04  -4.57  -2.86  -432.794735           
iter:  14  11:26:10  -4.49  -2.97  -432.783814           
iter:  15  11:26:15  -4.92  -3.03  -432.782271           
iter:  16  11:26:21  -5.39  -3.18  -432.782245           
iter:  17  11:26:26  -5.29  -3.15  -432.781641           
iter:  18  11:26:32  -5.58  -3.41  -432.781998           
iter:  19  11:26:38  -5.82  -3.54  -432.786143           
iter:  20  11:26:43  -6.21  -3.43  -432.781259           
iter:  21  11:26:49  -6.15  -3.51  -432.782318           
iter:  22  11:26:54  -6.79  -3.89  -432.781941           
iter:  23  11:27:00  -6.73  -3.83  -432.783302           
iter:  24  11:27:06  -7.17  -3.92  -432.782522           
iter:  25  11:27:11  -6.96  -4.13  -432.782969           
iter:  26  11:27:17  -7.29  -4.18  -432.782469           
iter:  27  11:27:22  -7.39  -4.27  -432.783097           
iter:  28  11:27:28  -7.48  -4.19  -432.782706           

Converged after 28 iterations.

Dipole moment: (0.000000, -14.937697, 0.087932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +37.665295
Potential:     -134.561402
External:        +0.000000
XC:            -330.385736
Entropy (-ST):   -0.466056
Local:           -5.267834
--------------------------
Free energy:   -433.015734
Extrapolated:  -432.782706

Dipole-layer corrected work functions: 6.325001, 6.069089 eV

 Band  Eigenvalues  Occupancy
    0    -74.92626    2.00000
    1    -74.86982    2.00000
    2    -74.83958    2.00000
    3    -74.79874    2.00000
    4    -74.77517    2.00000
    5    -74.68667    2.00000
    6    -74.39838    2.00000
    7    -55.14076    2.00000
    8    -55.09864    2.00000
    9    -55.06016    2.00000
   10    -55.01636    2.00000
   11    -54.93800    2.00000
   12    -54.86721    2.00000
   13    -54.81881    2.00000
   14    -54.71466    2.00000
   15    -54.59810    2.00000
   16    -54.53254    2.00000
   17    -54.43659    2.00000
   18    -54.37728    2.00000
   19    -54.32756    2.00000
   20    -54.14121    2.00000
   21    -53.73875    2.00000
   22    -52.15709    2.00000
   23    -52.14571    2.00000
   24    -52.10718    2.00000
   25    -52.05990    2.00000
   26    -51.94907    2.00000
   27    -51.91268    2.00000
   28    -51.77592    2.00000
   29    -51.58863    2.00000
   30    -51.35347    2.00000
   31    -51.33836    2.00000
   32    -51.27077    2.00000
   33    -51.26872    2.00000
   34    -51.21103    2.00000
   35    -51.14016    2.00000
   36    -51.08460    2.00000
   37    -51.03980    2.00000
   38    -51.01589    2.00000
   39    -51.00093    2.00000
   40    -50.99987    2.00000
   41    -50.99596    2.00000
   42    -50.92721    2.00000
   43    -50.92117    2.00000
   44    -50.82289    2.00000
   45    -50.74859    2.00000
   46    -48.27189    2.00000
   47    -48.23082    2.00000
   48    -48.08133    2.00000
   49    -48.06972    2.00000
   50    -48.03808    2.00000
   51    -47.95318    2.00000
   52    -47.91815    2.00000
   53    -47.83152    2.00000
   54    -47.74002    2.00000
   55    -47.72053    2.00000
   56    -47.43442    2.00000
   57    -47.35849    2.00000
   58    -45.10496    2.00000
   59    -45.04066    2.00000
   60    -44.99249    2.00000
   61    -44.99125    2.00000
   62    -44.94223    2.00000
   63    -44.91410    2.00000
   64    -44.86586    2.00000
   65    -44.84925    2.00000
   66    -44.82794    2.00000
   67    -44.79319    2.00000
   68    -44.73887    2.00000
   69    -44.73697    2.00000
   70    -44.71906    2.00000
   71    -44.64087    2.00000
   72    -44.63823    2.00000
   73    -44.61258    2.00000
   74    -44.60244    2.00000
   75    -44.58796    2.00000
   76    -44.58549    2.00000
   77    -44.31231    2.00000
   78    -44.30694    2.00000
   79    -20.92024    2.00000
   80    -20.65064    2.00000
   81    -20.50965    2.00000
   82    -20.40789    2.00000
   83    -20.33683    2.00000
   84    -20.26308    2.00000
   85    -20.23871    2.00000
   86    -20.20115    2.00000
   87    -20.08282    2.00000
   88    -20.05255    2.00000
   89    -20.04193    2.00000
   90    -19.97743    2.00000
   91    -19.95983    2.00000
   92    -19.92816    2.00000
   93    -19.89328    2.00000
   94    -19.88553    2.00000
   95    -19.81463    2.00000
   96    -19.78859    2.00000
   97    -19.76739    2.00000
   98    -19.74008    2.00000
   99    -19.70510    2.00000
  100    -19.66714    2.00000
  101    -19.63266    2.00000
  102    -19.61695    2.00000
  103    -19.59507    2.00000
  104    -19.57040    2.00000
  105    -19.53974    2.00000
  106    -19.51119    2.00000
  107    -19.48003    2.00000
  108    -19.45169    2.00000
  109    -19.42403    2.00000
  110    -19.38841    2.00000
  111    -19.36928    2.00000
  112    -19.36299    2.00000
  113    -19.34452    2.00000
  114    -19.32747    2.00000
  115    -19.29443    2.00000
  116    -19.25802    2.00000
  117    -19.17552    2.00000
  118    -19.14223    2.00000
  119    -19.11109    2.00000
  120    -18.99519    2.00000
  121    -18.95921    2.00000
  122    -18.79059    2.00000
  123    -18.56566    2.00000
  124    -18.34717    2.00000
  125    -18.28861    2.00000
  126    -18.25798    2.00000
  127     -9.20815    2.00000
  128     -9.17548    2.00000
  129     -8.89044    2.00000
  130     -8.79239    2.00000
  131     -8.73937    2.00000
  132     -8.61142    2.00000
  133     -8.58319    2.00000
  134     -8.56838    2.00000
  135     -8.39956    2.00000
  136     -8.32930    2.00000
  137     -8.30005    2.00000
  138     -8.21882    2.00000
  139     -8.15275    2.00000
  140     -8.10069    2.00000
  141     -8.07077    2.00000
  142     -8.06397    2.00000
  143     -8.05030    2.00000
  144     -8.00568    2.00000
  145     -7.95074    2.00000
  146     -7.90323    2.00000
  147     -7.87701    2.00000
  148     -7.84008    2.00000
  149     -7.80734    2.00000
  150     -7.77649    2.00000
  151     -7.77171    2.00000
  152     -7.73708    2.00000
  153     -7.72062    2.00000
  154     -7.66150    2.00000
  155     -7.62916    2.00000
  156     -7.59462    2.00000
  157     -7.54689    2.00000
  158     -7.51958    2.00000
  159     -7.50962    2.00000
  160     -7.48590    2.00000
  161     -7.46603    2.00000
  162     -7.42666    2.00000
  163     -7.37885    2.00000
  164     -7.33922    2.00000
  165     -7.30829    2.00000
  166     -7.23240    2.00000
  167     -7.18996    2.00000
  168     -7.16467    2.00000
  169     -7.12950    2.00000
  170     -7.07008    2.00000
  171     -7.02522    2.00000
  172     -6.98515    2.00000
  173     -6.95259    2.00000
  174     -6.90447    2.00000
  175     -6.85541    2.00000
  176     -6.78796    2.00000
  177     -6.73298    2.00000
  178     -6.71520    2.00000
  179     -6.68264    2.00000
  180     -6.62764    2.00000
  181     -6.60632    2.00000
  182     -6.54493    2.00000
  183     -6.49365    2.00000
  184     -6.43251    2.00000
  185     -6.40792    2.00000
  186     -6.32783    2.00000
  187     -6.24858    2.00000
  188     -6.21579    2.00000
  189     -6.17110    2.00000
  190     -6.14032    2.00000
  191     -6.07021    2.00000
  192     -6.05727    2.00000
  193     -6.01468    2.00000
  194     -5.98585    2.00000
  195     -5.95819    2.00000
  196     -5.90352    2.00000
  197     -5.87147    2.00000
  198     -5.85607    2.00000
  199     -5.81831    2.00000
  200     -5.76252    2.00000
  201     -5.70573    2.00000
  202     -5.67795    2.00000
  203     -5.65914    2.00000
  204     -5.62088    2.00000
  205     -5.58653    2.00000
  206     -5.56434    2.00000
  207     -5.53959    2.00000
  208     -5.50732    2.00000
  209     -5.48125    2.00000
  210     -5.45093    2.00000
  211     -5.43522    2.00000
  212     -5.39587    2.00000
  213     -5.38034    2.00000
  214     -5.34937    2.00000
  215     -5.32362    2.00000
  216     -5.27192    2.00000
  217     -5.25570    2.00000
  218     -5.23070    2.00000
  219     -5.20638    2.00000
  220     -5.17277    2.00000
  221     -5.15683    2.00000
  222     -5.11726    2.00000
  223     -5.06446    2.00000
  224     -5.04036    2.00000
  225     -4.99165    2.00000
  226     -4.96707    2.00000
  227     -4.95632    2.00000
  228     -4.92478    2.00000
  229     -4.89036    2.00000
  230     -4.84666    2.00000
  231     -4.81430    2.00000
  232     -4.78678    2.00000
  233     -4.72897    2.00000
  234     -4.69063    2.00000
  235     -4.66477    2.00000
  236     -4.60931    2.00000
  237     -4.57558    2.00000
  238     -4.53285    2.00000
  239     -4.44278    2.00000
  240     -4.40411    2.00000
  241     -4.35250    2.00000
  242     -4.32787    2.00000
  243     -4.28933    2.00000
  244     -4.27242    2.00000
  245     -4.22965    2.00000
  246     -4.17894    2.00000
  247     -4.15789    2.00000
  248     -4.12274    2.00000
  249     -4.09959    2.00000
  250     -4.05205    2.00000
  251     -4.02667    2.00000
  252     -3.97164    2.00000
  253     -3.93906    2.00000
  254     -3.90817    2.00000
  255     -3.87290    2.00000
  256     -3.81618    2.00000
  257     -3.76189    2.00000
  258     -3.71024    2.00000
  259     -3.65124    2.00000
  260     -3.58958    2.00000
  261     -3.55913    2.00000
  262     -3.53117    2.00000
  263     -3.43880    2.00000
  264     -3.41668    2.00000
  265     -3.37847    2.00000
  266     -3.30418    2.00000
  267     -3.29536    2.00000
  268     -3.24320    2.00000
  269     -3.21426    2.00000
  270     -3.15114    2.00000
  271     -3.11330    2.00000
  272     -3.07267    2.00000
  273     -3.03691    2.00000
  274     -3.00283    2.00000
  275     -2.98600    2.00000
  276     -2.94472    2.00000
  277     -2.91643    2.00000
  278     -2.88706    2.00000
  279     -2.82892    2.00000
  280     -2.78482    2.00000
  281     -2.76930    2.00000
  282     -2.74107    2.00000
  283     -2.67098    2.00000
  284     -2.62676    2.00000
  285     -2.58838    2.00000
  286     -2.53931    2.00000
  287     -2.53284    2.00000
  288     -2.49235    2.00000
  289     -2.44605    2.00000
  290     -2.42966    2.00000
  291     -2.35279    2.00000
  292     -2.32657    2.00000
  293     -2.29163    2.00000
  294     -2.25063    2.00000
  295     -2.22974    2.00000
  296     -2.19362    2.00000
  297     -2.18721    2.00000
  298     -2.17047    2.00000
  299     -2.14333    2.00000
  300     -2.11323    2.00000
  301     -2.07456    2.00000
  302     -2.05879    2.00000
  303     -1.97057    2.00000
  304     -1.93797    2.00000
  305     -1.93130    2.00000
  306     -1.91419    2.00000
  307     -1.85737    2.00000
  308     -1.82052    2.00000
  309     -1.80704    2.00000
  310     -1.75169    2.00000
  311     -1.70737    2.00000
  312     -1.61108    2.00000
  313     -1.57402    2.00000
  314     -1.53741    2.00000
  315     -1.47923    2.00000
  316     -1.44393    2.00000
  317     -1.42454    1.99999
  318     -1.40707    1.99999
  319     -1.31948    1.99996
  320     -1.28314    1.99991
  321     -1.19279    1.99947
  322     -1.16233    1.99903
  323     -1.09715    1.99643
  324     -1.04843    1.99056
  325     -1.00637    1.97824
  326     -0.96042    1.94634
  327     -0.92344    1.89081
  328     -0.85880    1.65233
  329     -0.83095    1.46279
  330     -0.78357    1.02706
  331     -0.76449    0.83769
  332     -0.72649    0.50417
  333     -0.70755    0.37501
  334     -0.64480    0.12347
  335     -0.61925    0.07594
  336     -0.61458    0.06940
  337     -0.56383    0.02572
  338     -0.55432    0.02132
  339     -0.53082    0.01337
  340     -0.50298    0.00769
  341     -0.43985    0.00218
  342     -0.38151    0.00068
  343     -0.32093    0.00020
  344     -0.29848    0.00013
  345     -0.26433    0.00007
  346     -0.23182    0.00003
  347     -0.14990    0.00001
  348     -0.07046    0.00000
  349     -0.04323    0.00000
  350     -0.02937    0.00000
  351      0.05062    0.00000
  352      0.11722    0.00000
  353      0.20154    0.00000
  354      0.26379    0.00000
  355      0.44786    0.00000
  356      0.69638    0.00000
  357      0.73088    0.00000
  358      0.80374    0.00000
  359      0.90374    0.00000
  360      1.13543    0.00000
  361      1.19127    0.00000
  362      1.39744    0.00000
  363      1.51522    0.00000
  364      1.67391    0.00000
  365      1.74700    0.00000
  366      1.75842    0.00000
  367      1.79862    0.00000
  368      1.89899    0.00000
  369      1.96927    0.00000
  370      2.09659    0.00000
  371      2.16636    0.00000
  372      2.20968    0.00000
  373      2.34251    0.00000
  374      2.43301    0.00000
  375      2.49038    0.00000
  376      2.53346    0.00000
  377      2.62423    0.00000
  378      2.71821    0.00000
  379      2.82186    0.00000
  380      2.87425    0.00000
  381      2.90886    0.00000
  382      2.98391    0.00000
  383      3.02561    0.00000
  384      3.11566    0.00000
  385      3.23343    0.00000
  386      3.29709    0.00000
  387      3.36371    0.00000
  388      3.66061    0.00000
  389      3.72547    0.00000
  390      3.89380    0.00000
  391      4.18923    0.00000
  392      4.24382    0.00000
  393      4.81385    0.00000
  394      5.12814    0.00000
  395      5.29946    0.00000
  396      5.54899    0.00000
  397      5.66209    0.00000
  398      5.98534    0.00000
  399      6.10020    0.00000
  400      6.20260    0.00000
  401      6.31617    0.00000

Fermi level: -0.78086

Gap: 0.019 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.17819    2.66557
  1 O     0.00000   -0.10230   -1.13190
  2 O     0.44887   -0.02779   -0.66359
  3 O    -0.44887   -0.02779   -0.66359
  4 O     0.00000   -0.27662    1.21883
  5 O     0.00000    0.22990   -0.90092
  6 O     0.36285    0.48830   -0.06257
  7 O    -0.36285    0.48830   -0.06257
  8 O     0.00000    0.09935    0.40715
  9 O     0.00000   -0.14720    0.16708
 10 O    -0.12427   -0.27993   -0.03994
 11 O     0.12427   -0.27993   -0.03994
 12 O     0.00000    0.13136    0.54971
 13 O     0.35913    0.03232   -0.13319
 14 O    -0.35913    0.03232   -0.13319
 15 O     0.00000   -0.57877    0.04068
 16 O     0.00000   -0.45913    0.16690
 17 O    -0.71400    0.01924   -0.74699
 18 O     0.71400    0.01924   -0.74699
 19 O     0.00000    0.05879    0.81953
 20 O     0.00000   -0.59885    0.46694
 21 O    -1.36766    0.40370   -0.07858
 22 O     1.36766    0.40370   -0.07858
 23 O     0.00000    0.10228    0.20550
 24 O     0.00000   -0.13743    0.90478
 25 O    -0.11814    0.33134   -0.07037
 26 O     0.11814    0.33134   -0.07037
 27 O    -0.00000    0.19311    0.35000
 28 O     0.31895    0.11516   -0.04115
 29 O    -0.31895    0.11516   -0.04115
 30 O     0.00000    0.64221    1.71232
 31 O     0.00000    0.40453    1.00311
 32 O     0.44284    0.02774   -0.69023
 33 O    -0.44284    0.02774   -0.69023
 34 O     0.00000    0.19307    0.33887
 35 O     0.00000    0.29077   -0.54715
 36 O    -0.07040   -0.90943   -0.05121
 37 O     0.07040   -0.90943   -0.05121
 38 O     0.00000    0.06905    0.49146
 39 O     0.00000    0.37826    0.58006
 40 O     0.20166    0.04900    0.03162
 41 O    -0.20166    0.04900    0.03162
 42 O     0.00000   -0.07876    0.15946
 43 O     0.10943    0.20146    0.23761
 44 O    -0.10943    0.20146    0.23761
 45 O     0.00000    0.06065    1.32697
 46 O     0.00000   -0.51554    0.82325
 47 O     0.00000    0.51906    0.81063
 48 Pt    0.00000    0.32074   -0.53806
 49 Ir    0.00000   -0.09877   -0.85615
 50 Rh    0.00000    0.13190   -0.23916
 51 Ir    0.00000   -0.26322    0.00878
 52 Pd    0.00000   -0.18015    0.01147
 53 Ru    0.00000    0.39446   -1.02050
 54 Pt    0.00000   -0.42489    0.19759
 55 Ru    0.00000   -0.27815   -0.55446
 56 Rh    0.00000    0.07679    1.42024
 57 Pt    0.00000    0.10286   -0.85230
 58 Ir    0.00000   -0.83073   -0.48319
 59 Pt    0.00000    0.15551    0.27621
 60 Ru    0.00000   -0.11555   -0.01890
 61 Ru    0.00000   -0.81846   -0.68181
 62 Rh    0.00000    0.01448   -0.15348
 63 Ru   -0.00000    0.43594   -0.24829
 64 Pt    0.00000   -0.40085   -0.21799
 65 Ir    0.00000    0.08192   -1.04705
 66 Os    0.00000    0.66033   -0.72036
 67 Ru    0.00000    0.29226   -0.02987
 68 Pd    0.00000    0.10773    0.07594
 69 Ru    0.00000    0.26231   -0.44027
 70 Pd    0.00000   -0.03158   -0.11596
 71 Ir    0.00000   -0.81986   -0.70384

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.031550   16.500922    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.038737   19.887144    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.009441   18.905295    ( 0.0000,  0.0000,  0.0000)
  10 O      1.333774    1.727617   17.813706    ( 0.0000,  0.0000,  0.0000)
  11 O      5.176743    1.727617   17.813706    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.028846   22.307878    ( 0.0000,  0.0000,  0.0000)
  13 O      4.510460    1.598263   21.180299    ( 0.0000,  0.0000,  0.0000)
  14 O      2.000057    1.598263   21.180299    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.172184   16.459887    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.160985   19.795684    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.207790   18.958163    ( 0.0000,  0.0000,  0.0000)
  25 O      1.332019    4.648911   17.811145    ( 0.0000,  0.0000,  0.0000)
  26 O      5.178499    4.648911   17.811145    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.168166   22.200556    ( 0.0000,  0.0000,  0.0000)
  28 O      4.543274    4.737976   21.166592    ( 0.0000,  0.0000,  0.0000)
  29 O      1.967244    4.737976   21.166592    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.342159   16.414732    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.349423   19.891896    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.345512   18.874709    ( 0.0000,  0.0000,  0.0000)
  40 O      1.353324    7.953042   17.761199    ( 0.0000,  0.0000,  0.0000)
  41 O      5.157194    7.953042   17.761199    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.354161   22.317434    ( 0.0000,  0.0000,  0.0000)
  43 O      4.539426    7.983455   21.206385    ( 0.0000,  0.0000,  0.0000)
  44 O      1.971092    7.983455   21.206385    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.043199   17.828952    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.598559   17.752587    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.010798   21.095315    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.574408   21.162300    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.190211   17.843644    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.777346   17.747142    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.184944   20.959492    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.810780   21.154179    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.322557   17.824163    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.959036   17.727179    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.347087   21.138335    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970779   21.104720    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:27:37  -2.18         -433.455568           
iter:   2  11:27:42  -2.28  -2.24  -455.594837           
iter:   3  11:27:48  -2.73  -1.44  -433.706842           
iter:   4  11:27:54  -3.41  -2.15  -432.955842           
iter:   5  11:27:59  -4.21  -2.63  -432.964305           
iter:   6  11:28:05  -4.16  -2.57  -432.914147           
iter:   7  11:28:10  -4.83  -2.86  -432.901968           
iter:   8  11:28:16  -4.60  -2.97  -432.984745           
iter:   9  11:28:21  -4.76  -2.59  -432.907983           
iter:  10  11:28:27  -4.89  -2.78  -432.897052           
iter:  11  11:28:33  -4.93  -3.10  -432.898956           
iter:  12  11:28:38  -4.94  -3.08  -432.895893           
iter:  13  11:28:44  -5.40  -3.19  -432.890164           
iter:  14  11:28:49  -5.75  -3.50  -432.890840           
iter:  15  11:28:55  -5.92  -3.48  -432.888923           
iter:  16  11:29:00  -6.36  -3.76  -432.889404           
iter:  17  11:29:06  -6.46  -3.73  -432.888214           
iter:  18  11:29:12  -6.54  -3.71  -432.889477           
iter:  19  11:29:17  -6.51  -3.80  -432.889448           
iter:  20  11:29:23  -6.85  -3.90  -432.889030           
iter:  21  11:29:28  -7.16  -4.15  -432.889101           
iter:  22  11:29:34  -7.39  -4.20  -432.888699           
iter:  23  11:29:40  -7.69  -4.35  -432.888942           

Converged after 23 iterations.

Dipole moment: (0.000000, -12.812695, 0.065437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +34.125819
Potential:     -131.579652
External:        +0.000000
XC:            -329.947009
Entropy (-ST):   -0.472311
Local:           -5.251945
--------------------------
Free energy:   -433.125098
Extrapolated:  -432.888942

Dipole-layer corrected work functions: 6.323508, 6.133062 eV

 Band  Eigenvalues  Occupancy
    0    -74.89774    2.00000
    1    -74.88115    2.00000
    2    -74.86409    2.00000
    3    -74.78505    2.00000
    4    -74.74414    2.00000
    5    -74.68298    2.00000
    6    -74.41697    2.00000
    7    -55.16504    2.00000
    8    -55.12303    2.00000
    9    -55.08517    2.00000
   10    -55.04070    2.00000
   11    -54.96433    2.00000
   12    -54.88812    2.00000
   13    -54.83952    2.00000
   14    -54.73985    2.00000
   15    -54.61876    2.00000
   16    -54.55266    2.00000
   17    -54.46325    2.00000
   18    -54.39704    2.00000
   19    -54.34659    2.00000
   20    -54.16861    2.00000
   21    -53.76200    2.00000
   22    -52.16756    2.00000
   23    -52.16095    2.00000
   24    -52.11409    2.00000
   25    -52.07547    2.00000
   26    -51.95922    2.00000
   27    -51.93190    2.00000
   28    -51.76498    2.00000
   29    -51.57680    2.00000
   30    -51.40656    2.00000
   31    -51.36421    2.00000
   32    -51.29212    2.00000
   33    -51.23764    2.00000
   34    -51.21980    2.00000
   35    -51.16853    2.00000
   36    -51.06449    2.00000
   37    -51.06111    2.00000
   38    -51.02997    2.00000
   39    -51.02286    2.00000
   40    -51.00316    2.00000
   41    -50.97631    2.00000
   42    -50.96489    2.00000
   43    -50.94761    2.00000
   44    -50.85024    2.00000
   45    -50.77238    2.00000
   46    -48.23961    2.00000
   47    -48.21951    2.00000
   48    -48.09157    2.00000
   49    -48.07205    2.00000
   50    -48.06514    2.00000
   51    -47.95401    2.00000
   52    -47.93949    2.00000
   53    -47.92204    2.00000
   54    -47.76552    2.00000
   55    -47.76159    2.00000
   56    -47.44522    2.00000
   57    -47.36958    2.00000
   58    -45.15996    2.00000
   59    -45.04853    2.00000
   60    -44.99006    2.00000
   61    -44.97945    2.00000
   62    -44.93194    2.00000
   63    -44.92414    2.00000
   64    -44.86262    2.00000
   65    -44.81867    2.00000
   66    -44.78043    2.00000
   67    -44.77833    2.00000
   68    -44.74058    2.00000
   69    -44.71510    2.00000
   70    -44.68727    2.00000
   71    -44.63056    2.00000
   72    -44.61903    2.00000
   73    -44.60675    2.00000
   74    -44.60099    2.00000
   75    -44.58711    2.00000
   76    -44.58071    2.00000
   77    -44.33021    2.00000
   78    -44.32575    2.00000
   79    -20.93418    2.00000
   80    -20.66879    2.00000
   81    -20.51439    2.00000
   82    -20.41440    2.00000
   83    -20.35664    2.00000
   84    -20.28100    2.00000
   85    -20.25462    2.00000
   86    -20.21912    2.00000
   87    -20.09873    2.00000
   88    -20.07190    2.00000
   89    -20.04802    2.00000
   90    -19.98912    2.00000
   91    -19.97961    2.00000
   92    -19.94751    2.00000
   93    -19.91172    2.00000
   94    -19.89632    2.00000
   95    -19.82632    2.00000
   96    -19.80706    2.00000
   97    -19.78550    2.00000
   98    -19.75585    2.00000
   99    -19.72667    2.00000
  100    -19.69197    2.00000
  101    -19.65274    2.00000
  102    -19.63642    2.00000
  103    -19.61499    2.00000
  104    -19.59012    2.00000
  105    -19.57240    2.00000
  106    -19.52859    2.00000
  107    -19.49906    2.00000
  108    -19.46325    2.00000
  109    -19.42934    2.00000
  110    -19.40561    2.00000
  111    -19.39202    2.00000
  112    -19.36801    2.00000
  113    -19.36165    2.00000
  114    -19.33553    2.00000
  115    -19.27621    2.00000
  116    -19.25651    2.00000
  117    -19.19376    2.00000
  118    -19.11408    2.00000
  119    -19.08454    2.00000
  120    -19.02338    2.00000
  121    -18.81305    2.00000
  122    -18.68360    2.00000
  123    -18.52848    2.00000
  124    -18.37417    2.00000
  125    -18.31462    2.00000
  126    -18.28378    2.00000
  127     -9.23001    2.00000
  128     -9.19337    2.00000
  129     -8.87668    2.00000
  130     -8.82470    2.00000
  131     -8.76133    2.00000
  132     -8.65142    2.00000
  133     -8.59317    2.00000
  134     -8.55024    2.00000
  135     -8.42194    2.00000
  136     -8.33702    2.00000
  137     -8.32340    2.00000
  138     -8.23492    2.00000
  139     -8.15389    2.00000
  140     -8.11260    2.00000
  141     -8.09724    2.00000
  142     -8.08263    2.00000
  143     -8.07348    2.00000
  144     -8.02214    2.00000
  145     -7.94708    2.00000
  146     -7.92263    2.00000
  147     -7.88084    2.00000
  148     -7.84502    2.00000
  149     -7.81935    2.00000
  150     -7.80104    2.00000
  151     -7.77806    2.00000
  152     -7.75664    2.00000
  153     -7.72332    2.00000
  154     -7.67211    2.00000
  155     -7.64604    2.00000
  156     -7.61014    2.00000
  157     -7.56100    2.00000
  158     -7.53324    2.00000
  159     -7.50218    2.00000
  160     -7.48445    2.00000
  161     -7.47109    2.00000
  162     -7.43203    2.00000
  163     -7.38908    2.00000
  164     -7.35303    2.00000
  165     -7.33709    2.00000
  166     -7.25020    2.00000
  167     -7.19148    2.00000
  168     -7.15555    2.00000
  169     -7.12551    2.00000
  170     -7.07592    2.00000
  171     -7.05213    2.00000
  172     -7.00984    2.00000
  173     -6.96653    2.00000
  174     -6.90463    2.00000
  175     -6.85113    2.00000
  176     -6.79593    2.00000
  177     -6.75578    2.00000
  178     -6.73048    2.00000
  179     -6.68633    2.00000
  180     -6.63585    2.00000
  181     -6.61803    2.00000
  182     -6.55028    2.00000
  183     -6.50385    2.00000
  184     -6.43968    2.00000
  185     -6.41149    2.00000
  186     -6.33532    2.00000
  187     -6.25105    2.00000
  188     -6.22766    2.00000
  189     -6.18986    2.00000
  190     -6.15889    2.00000
  191     -6.09241    2.00000
  192     -6.06954    2.00000
  193     -6.02282    2.00000
  194     -5.98444    2.00000
  195     -5.95434    2.00000
  196     -5.91197    2.00000
  197     -5.88272    2.00000
  198     -5.85533    2.00000
  199     -5.82102    2.00000
  200     -5.77691    2.00000
  201     -5.71813    2.00000
  202     -5.67547    2.00000
  203     -5.67055    2.00000
  204     -5.63972    2.00000
  205     -5.58920    2.00000
  206     -5.57040    2.00000
  207     -5.53956    2.00000
  208     -5.51310    2.00000
  209     -5.48526    2.00000
  210     -5.45671    2.00000
  211     -5.43166    2.00000
  212     -5.39907    2.00000
  213     -5.38202    2.00000
  214     -5.34904    2.00000
  215     -5.33451    2.00000
  216     -5.29062    2.00000
  217     -5.25304    2.00000
  218     -5.23354    2.00000
  219     -5.21201    2.00000
  220     -5.17555    2.00000
  221     -5.15852    2.00000
  222     -5.10668    2.00000
  223     -5.06901    2.00000
  224     -5.04380    2.00000
  225     -5.00543    2.00000
  226     -4.97681    2.00000
  227     -4.95057    2.00000
  228     -4.94705    2.00000
  229     -4.91383    2.00000
  230     -4.85120    2.00000
  231     -4.82310    2.00000
  232     -4.79453    2.00000
  233     -4.73010    2.00000
  234     -4.69602    2.00000
  235     -4.67779    2.00000
  236     -4.61379    2.00000
  237     -4.57780    2.00000
  238     -4.55013    2.00000
  239     -4.43785    2.00000
  240     -4.41868    2.00000
  241     -4.35279    2.00000
  242     -4.34222    2.00000
  243     -4.31086    2.00000
  244     -4.28325    2.00000
  245     -4.21779    2.00000
  246     -4.17472    2.00000
  247     -4.13763    2.00000
  248     -4.11792    2.00000
  249     -4.08217    2.00000
  250     -4.05099    2.00000
  251     -4.02987    2.00000
  252     -3.96314    2.00000
  253     -3.94901    2.00000
  254     -3.88864    2.00000
  255     -3.86643    2.00000
  256     -3.76178    2.00000
  257     -3.74626    2.00000
  258     -3.69200    2.00000
  259     -3.63690    2.00000
  260     -3.59778    2.00000
  261     -3.56364    2.00000
  262     -3.53186    2.00000
  263     -3.45283    2.00000
  264     -3.40983    2.00000
  265     -3.40492    2.00000
  266     -3.32139    2.00000
  267     -3.29134    2.00000
  268     -3.25750    2.00000
  269     -3.22602    2.00000
  270     -3.16865    2.00000
  271     -3.12990    2.00000
  272     -3.09528    2.00000
  273     -3.04342    2.00000
  274     -3.02279    2.00000
  275     -3.00317    2.00000
  276     -2.95682    2.00000
  277     -2.91186    2.00000
  278     -2.89785    2.00000
  279     -2.85141    2.00000
  280     -2.80165    2.00000
  281     -2.77810    2.00000
  282     -2.75518    2.00000
  283     -2.66964    2.00000
  284     -2.63788    2.00000
  285     -2.60343    2.00000
  286     -2.55980    2.00000
  287     -2.54969    2.00000
  288     -2.51398    2.00000
  289     -2.46046    2.00000
  290     -2.45272    2.00000
  291     -2.36456    2.00000
  292     -2.34111    2.00000
  293     -2.30211    2.00000
  294     -2.27044    2.00000
  295     -2.24263    2.00000
  296     -2.20948    2.00000
  297     -2.19486    2.00000
  298     -2.18126    2.00000
  299     -2.15664    2.00000
  300     -2.12520    2.00000
  301     -2.07936    2.00000
  302     -2.06638    2.00000
  303     -1.98551    2.00000
  304     -1.96104    2.00000
  305     -1.94038    2.00000
  306     -1.92796    2.00000
  307     -1.88033    2.00000
  308     -1.83611    2.00000
  309     -1.82515    2.00000
  310     -1.77456    2.00000
  311     -1.72963    2.00000
  312     -1.62701    2.00000
  313     -1.60021    2.00000
  314     -1.55962    2.00000
  315     -1.50651    2.00000
  316     -1.45977    2.00000
  317     -1.44123    1.99999
  318     -1.42515    1.99999
  319     -1.33180    1.99995
  320     -1.30348    1.99991
  321     -1.21295    1.99945
  322     -1.19103    1.99915
  323     -1.10442    1.99520
  324     -1.06117    1.98864
  325     -1.02214    1.97537
  326     -0.97548    1.93855
  327     -0.93744    1.87295
  328     -0.87830    1.63750
  329     -0.85358    1.46740
  330     -0.80339    1.00487
  331     -0.79124    0.88388
  332     -0.75206    0.53122
  333     -0.73001    0.37757
  334     -0.66727    0.12445
  335     -0.63773    0.07089
  336     -0.63386    0.06579
  337     -0.58314    0.02437
  338     -0.57209    0.01958
  339     -0.54948    0.01251
  340     -0.52514    0.00770
  341     -0.46072    0.00213
  342     -0.39767    0.00060
  343     -0.33674    0.00018
  344     -0.31397    0.00011
  345     -0.28108    0.00006
  346     -0.24652    0.00003
  347     -0.16712    0.00001
  348     -0.08746    0.00000
  349     -0.05385    0.00000
  350     -0.04344    0.00000
  351      0.03633    0.00000
  352      0.10316    0.00000
  353      0.18880    0.00000
  354      0.24496    0.00000
  355      0.44178    0.00000
  356      0.69418    0.00000
  357      0.71159    0.00000
  358      0.77092    0.00000
  359      0.88755    0.00000
  360      1.11684    0.00000
  361      1.17031    0.00000
  362      1.42465    0.00000
  363      1.52793    0.00000
  364      1.66143    0.00000
  365      1.70859    0.00000
  366      1.75508    0.00000
  367      1.79801    0.00000
  368      1.89652    0.00000
  369      1.95039    0.00000
  370      2.09974    0.00000
  371      2.17791    0.00000
  372      2.20342    0.00000
  373      2.34059    0.00000
  374      2.43013    0.00000
  375      2.48989    0.00000
  376      2.52866    0.00000
  377      2.60490    0.00000
  378      2.69799    0.00000
  379      2.81721    0.00000
  380      2.86074    0.00000
  381      2.89301    0.00000
  382      2.99802    0.00000
  383      3.00749    0.00000
  384      3.09456    0.00000
  385      3.23164    0.00000
  386      3.27133    0.00000
  387      3.38090    0.00000
  388      3.63255    0.00000
  389      3.69285    0.00000
  390      3.86094    0.00000
  391      4.15536    0.00000
  392      4.23168    0.00000
  393      4.79088    0.00000
  394      5.10851    0.00000
  395      5.27397    0.00000
  396      5.56128    0.00000
  397      5.64992    0.00000
  398      5.97121    0.00000
  399      6.09491    0.00000
  400      6.19563    0.00000
  401      6.31741    0.00000

Fermi level: -0.80291

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16452    2.67114
  1 O     0.00000   -0.09140   -1.13444
  2 O     0.45485   -0.02582   -0.66389
  3 O    -0.45485   -0.02582   -0.66389
  4 O     0.00000   -0.13249    0.41225
  5 O     0.00000    0.20660   -0.92154
  6 O     0.37393    0.48250   -0.03280
  7 O    -0.37393    0.48250   -0.03280
  8 O     0.00000   -0.03340    0.06024
  9 O     0.00000    0.03582   -0.13544
 10 O    -0.10071   -0.28858   -0.07578
 11 O     0.10071   -0.28858   -0.07578
 12 O     0.00000    0.04523    0.04762
 13 O     0.19740   -0.00524   -0.15547
 14 O    -0.19740   -0.00524   -0.15547
 15 O     0.00000   -0.58034    0.04188
 16 O     0.00000   -0.46220    0.17555
 17 O    -0.70941    0.01867   -0.74852
 18 O     0.70941    0.01867   -0.74852
 19 O     0.00000    0.06367    0.10988
 20 O     0.00000   -0.60467    0.41151
 21 O    -1.37320    0.41467   -0.05956
 22 O     1.37320    0.41467   -0.05956
 23 O     0.00000    0.05761    0.14430
 24 O     0.00000   -0.17257    0.34025
 25 O    -0.11611    0.27632   -0.12165
 26 O     0.11611    0.27632   -0.12165
 27 O     0.00000    0.08671    0.06125
 28 O     0.13122    0.10941   -0.05205
 29 O    -0.13122    0.10941   -0.05205
 30 O     0.00000    0.62387    1.71912
 31 O     0.00000    0.40264    0.99022
 32 O     0.44501    0.02620   -0.69472
 33 O    -0.44501    0.02620   -0.69472
 34 O     0.00000    0.09108    0.11905
 35 O     0.00000    0.29848   -0.53980
 36 O    -0.07918   -0.91196   -0.04180
 37 O     0.07918   -0.91196   -0.04180
 38 O     0.00000    0.04666    0.09976
 39 O     0.00000    0.09992   -0.00237
 40 O     0.15304    0.03497    0.03671
 41 O    -0.15304    0.03497    0.03671
 42 O     0.00000   -0.06708   -0.06925
 43 O     0.13596   -0.02583    0.17378
 44 O    -0.13596   -0.02583    0.17378
 45 O     0.00000    0.06548    1.33249
 46 O     0.00000   -0.51494    0.82263
 47 O     0.00000    0.51755    0.81012
 48 Pt    0.00000    0.31779   -0.54212
 49 Ir    0.00000   -0.10598   -0.83640
 50 Rh    0.00000    0.09672    0.10172
 51 Ir    0.00000   -0.29800   -0.01398
 52 Pd    0.00000   -0.02385    0.02330
 53 Ru    0.00000   -0.04060   -0.17644
 54 Pt    0.00000   -0.15250   -0.02456
 55 Ru    0.00000   -0.08862    0.17480
 56 Rh    0.00000    0.07680    1.41693
 57 Pt    0.00000    0.11621   -0.84126
 58 Ir    0.00000   -0.82164   -0.18116
 59 Pt    0.00000    0.20088    0.26315
 60 Ru    0.00000   -0.02383    0.22937
 61 Ru    0.00000   -0.11188    0.14116
 62 Rh    0.00000    0.07971    0.06394
 63 Ru    0.00000    0.07281    0.22771
 64 Pt    0.00000   -0.39572   -0.22337
 65 Ir    0.00000    0.07201   -1.03618
 66 Os    0.00000    0.67175   -0.58342
 67 Ru    0.00000    0.28911   -0.03275
 68 Pd    0.00000    0.02189   -0.00535
 69 Ru    0.00000    0.13967    0.13010
 70 Pd    0.00000   -0.00630   -0.32299
 71 Ir    0.00000   -0.09833    0.20217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
           Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.020572   16.524214    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.036354   19.895857    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.017206   18.892126    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322079    1.697495   17.805636    ( 0.0000,  0.0000,  0.0000)
  11 O      5.188439    1.697495   17.805636    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.034440   22.320178    ( 0.0000,  0.0000,  0.0000)
  13 O      4.524122    1.598108   21.162443    ( 0.0000,  0.0000,  0.0000)
  14 O      1.986396    1.598108   21.162443    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.179342   16.460064    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.166433   19.815481    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.189972   18.978823    ( 0.0000,  0.0000,  0.0000)
  25 O      1.318215    4.677528   17.797891    ( 0.0000,  0.0000,  0.0000)
  26 O      5.192303    4.677528   17.797891    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.175714   22.209730    ( 0.0000,  0.0000,  0.0000)
  28 O      4.547492    4.749629   21.160872    ( 0.0000,  0.0000,  0.0000)
  29 O      1.963026    4.749629   21.160872    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.349432   16.425658    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.353834   19.904793    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.350921   18.870582    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362125    7.956313   17.764076    ( 0.0000,  0.0000,  0.0000)
  41 O      5.148392    7.956313   17.764076    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.347033   22.317654    ( 0.0000,  0.0000,  0.0000)
  43 O      4.548109    7.978736   21.230622    ( 0.0000,  0.0000,  0.0000)
  44 O      1.962408    7.978736   21.230622    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.039439   17.827631    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.590458   17.741266    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.004824   21.090410    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.564690   21.184685    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.187974   17.872409    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.772071   17.764591    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.194343   20.976856    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.820037   21.180030    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.326674   17.819430    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.972668   17.739369    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.346752   21.097832    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.962600   21.122980    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:29:48  -2.07         -433.632781           
iter:   2  11:29:54  -2.02  -2.13  -467.031479           
iter:   3  11:30:00  -2.36  -1.40  -433.117532           
iter:   4  11:30:05  -3.42  -2.48  -433.002743           
iter:   5  11:30:11  -4.14  -2.63  -433.008222           
iter:   6  11:30:16  -4.43  -2.65  -432.969141           
iter:   7  11:30:22  -4.57  -2.87  -432.960375           
iter:   8  11:30:28  -4.51  -2.95  -432.961070           
iter:   9  11:30:33  -4.65  -2.94  -432.996111           
iter:  10  11:30:39  -4.93  -2.62  -432.948726           
iter:  11  11:30:44  -4.99  -3.18  -432.965704           
iter:  12  11:30:50  -5.23  -2.93  -432.945725           
iter:  13  11:30:56  -5.13  -3.29  -432.943720           
iter:  14  11:31:01  -5.60  -3.46  -432.944305           
iter:  15  11:31:07  -5.89  -3.61  -432.943841           
iter:  16  11:31:12  -6.28  -3.63  -432.944200           
iter:  17  11:31:18  -6.25  -3.70  -432.947458           
iter:  18  11:31:24  -6.56  -3.47  -432.944187           
iter:  19  11:31:29  -6.89  -3.81  -432.943935           
iter:  20  11:31:35  -6.53  -3.79  -432.945196           
iter:  21  11:31:40  -6.68  -3.87  -432.944863           
iter:  22  11:31:46  -6.99  -4.06  -432.944786           
iter:  23  11:31:52  -7.30  -4.15  -432.944996           
iter:  24  11:31:57  -7.61  -4.09  -432.944640           

Converged after 24 iterations.

Dipole moment: (0.000000, -11.744031, 0.084117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +33.151816
Potential:     -130.693625
External:        +0.000000
XC:            -329.927302
Entropy (-ST):   -0.466823
Local:           -5.242117
--------------------------
Free energy:   -433.178051
Extrapolated:  -432.944640

Dipole-layer corrected work functions: 6.321529, 6.076718 eV

 Band  Eigenvalues  Occupancy
    0    -74.93711    2.00000
    1    -74.91975    2.00000
    2    -74.91801    2.00000
    3    -74.73499    2.00000
    4    -74.68810    2.00000
    5    -74.62294    2.00000
    6    -74.39564    2.00000
    7    -55.14257    2.00000
    8    -55.10089    2.00000
    9    -55.06624    2.00000
   10    -55.02064    2.00000
   11    -54.94181    2.00000
   12    -54.86900    2.00000
   13    -54.82129    2.00000
   14    -54.72002    2.00000
   15    -54.60007    2.00000
   16    -54.53441    2.00000
   17    -54.38674    2.00000
   18    -54.37901    2.00000
   19    -54.33060    2.00000
   20    -54.10898    2.00000
   21    -53.68545    2.00000
   22    -52.19674    2.00000
   23    -52.19268    2.00000
   24    -52.17341    2.00000
   25    -52.14372    2.00000
   26    -52.02148    2.00000
   27    -52.00335    2.00000
   28    -51.77462    2.00000
   29    -51.60219    2.00000
   30    -51.38451    2.00000
   31    -51.34248    2.00000
   32    -51.27162    2.00000
   33    -51.21903    2.00000
   34    -51.19764    2.00000
   35    -51.16400    2.00000
   36    -51.05819    2.00000
   37    -51.04368    2.00000
   38    -51.03914    2.00000
   39    -51.01005    2.00000
   40    -51.00142    2.00000
   41    -50.94562    2.00000
   42    -50.94357    2.00000
   43    -50.92852    2.00000
   44    -50.83039    2.00000
   45    -50.75301    2.00000
   46    -48.19143    2.00000
   47    -48.18200    2.00000
   48    -48.06975    2.00000
   49    -48.04697    2.00000
   50    -48.02270    2.00000
   51    -47.92571    2.00000
   52    -47.91886    2.00000
   53    -47.91672    2.00000
   54    -47.76854    2.00000
   55    -47.74008    2.00000
   56    -47.42362    2.00000
   57    -47.35116    2.00000
   58    -45.20351    2.00000
   59    -45.02002    2.00000
   60    -44.98221    2.00000
   61    -44.97716    2.00000
   62    -44.94433    2.00000
   63    -44.90764    2.00000
   64    -44.87720    2.00000
   65    -44.84039    2.00000
   66    -44.81502    2.00000
   67    -44.81154    2.00000
   68    -44.78673    2.00000
   69    -44.75161    2.00000
   70    -44.66687    2.00000
   71    -44.60739    2.00000
   72    -44.58413    2.00000
   73    -44.57759    2.00000
   74    -44.54831    2.00000
   75    -44.53397    2.00000
   76    -44.48781    2.00000
   77    -44.31152    2.00000
   78    -44.30435    2.00000
   79    -20.90413    2.00000
   80    -20.64419    2.00000
   81    -20.47929    2.00000
   82    -20.38428    2.00000
   83    -20.33016    2.00000
   84    -20.25641    2.00000
   85    -20.22165    2.00000
   86    -20.19070    2.00000
   87    -20.08424    2.00000
   88    -20.05168    2.00000
   89    -20.02140    2.00000
   90    -19.97277    2.00000
   91    -19.96079    2.00000
   92    -19.91787    2.00000
   93    -19.89230    2.00000
   94    -19.87807    2.00000
   95    -19.79671    2.00000
   96    -19.78209    2.00000
   97    -19.75711    2.00000
   98    -19.73917    2.00000
   99    -19.70691    2.00000
  100    -19.68252    2.00000
  101    -19.63749    2.00000
  102    -19.61830    2.00000
  103    -19.59270    2.00000
  104    -19.56570    2.00000
  105    -19.53094    2.00000
  106    -19.50807    2.00000
  107    -19.47885    2.00000
  108    -19.44491    2.00000
  109    -19.42123    2.00000
  110    -19.38181    2.00000
  111    -19.37312    2.00000
  112    -19.35100    2.00000
  113    -19.33368    2.00000
  114    -19.31654    2.00000
  115    -19.27605    2.00000
  116    -19.26300    2.00000
  117    -19.19529    2.00000
  118    -19.12302    2.00000
  119    -19.11028    2.00000
  120    -19.03495    2.00000
  121    -18.84981    2.00000
  122    -18.76602    2.00000
  123    -18.57901    2.00000
  124    -18.35382    2.00000
  125    -18.29558    2.00000
  126    -18.26502    2.00000
  127     -9.21031    2.00000
  128     -9.16961    2.00000
  129     -8.83262    2.00000
  130     -8.78920    2.00000
  131     -8.74126    2.00000
  132     -8.64286    2.00000
  133     -8.57060    2.00000
  134     -8.51704    2.00000
  135     -8.40094    2.00000
  136     -8.30114    2.00000
  137     -8.29128    2.00000
  138     -8.20917    2.00000
  139     -8.12103    2.00000
  140     -8.08257    2.00000
  141     -8.07153    2.00000
  142     -8.05766    2.00000
  143     -8.02412    2.00000
  144     -7.99970    2.00000
  145     -7.94345    2.00000
  146     -7.90799    2.00000
  147     -7.85660    2.00000
  148     -7.82803    2.00000
  149     -7.82220    2.00000
  150     -7.79144    2.00000
  151     -7.75290    2.00000
  152     -7.73411    2.00000
  153     -7.69856    2.00000
  154     -7.64707    2.00000
  155     -7.62434    2.00000
  156     -7.59128    2.00000
  157     -7.56213    2.00000
  158     -7.52049    2.00000
  159     -7.50841    2.00000
  160     -7.46660    2.00000
  161     -7.44391    2.00000
  162     -7.40674    2.00000
  163     -7.37279    2.00000
  164     -7.34077    2.00000
  165     -7.31207    2.00000
  166     -7.25822    2.00000
  167     -7.19955    2.00000
  168     -7.15648    2.00000
  169     -7.13532    2.00000
  170     -7.07803    2.00000
  171     -7.03829    2.00000
  172     -7.01538    2.00000
  173     -6.96520    2.00000
  174     -6.89107    2.00000
  175     -6.84050    2.00000
  176     -6.77199    2.00000
  177     -6.73321    2.00000
  178     -6.70996    2.00000
  179     -6.67254    2.00000
  180     -6.62379    2.00000
  181     -6.60261    2.00000
  182     -6.54268    2.00000
  183     -6.49489    2.00000
  184     -6.42206    2.00000
  185     -6.40440    2.00000
  186     -6.32196    2.00000
  187     -6.23731    2.00000
  188     -6.22139    2.00000
  189     -6.17120    2.00000
  190     -6.13792    2.00000
  191     -6.08571    2.00000
  192     -6.06058    2.00000
  193     -6.01427    2.00000
  194     -5.96962    2.00000
  195     -5.94835    2.00000
  196     -5.89606    2.00000
  197     -5.86669    2.00000
  198     -5.84363    2.00000
  199     -5.80657    2.00000
  200     -5.75452    2.00000
  201     -5.70840    2.00000
  202     -5.66155    2.00000
  203     -5.65755    2.00000
  204     -5.62104    2.00000
  205     -5.57688    2.00000
  206     -5.55827    2.00000
  207     -5.52705    2.00000
  208     -5.50036    2.00000
  209     -5.47860    2.00000
  210     -5.43838    2.00000
  211     -5.41694    2.00000
  212     -5.37838    2.00000
  213     -5.36850    2.00000
  214     -5.34111    2.00000
  215     -5.32176    2.00000
  216     -5.27895    2.00000
  217     -5.23456    2.00000
  218     -5.21757    2.00000
  219     -5.19620    2.00000
  220     -5.16054    2.00000
  221     -5.14824    2.00000
  222     -5.09298    2.00000
  223     -5.05188    2.00000
  224     -5.03123    2.00000
  225     -4.99926    2.00000
  226     -4.97127    2.00000
  227     -4.95278    2.00000
  228     -4.92976    2.00000
  229     -4.89525    2.00000
  230     -4.84375    2.00000
  231     -4.80741    2.00000
  232     -4.77709    2.00000
  233     -4.73204    2.00000
  234     -4.67973    2.00000
  235     -4.66790    2.00000
  236     -4.61630    2.00000
  237     -4.56910    2.00000
  238     -4.54318    2.00000
  239     -4.43629    2.00000
  240     -4.39817    2.00000
  241     -4.35544    2.00000
  242     -4.32898    2.00000
  243     -4.29517    2.00000
  244     -4.27902    2.00000
  245     -4.22601    2.00000
  246     -4.16257    2.00000
  247     -4.12837    2.00000
  248     -4.10933    2.00000
  249     -4.07267    2.00000
  250     -4.04986    2.00000
  251     -4.02117    2.00000
  252     -3.95851    2.00000
  253     -3.93700    2.00000
  254     -3.89414    2.00000
  255     -3.86389    2.00000
  256     -3.77522    2.00000
  257     -3.75736    2.00000
  258     -3.69464    2.00000
  259     -3.63508    2.00000
  260     -3.59396    2.00000
  261     -3.56297    2.00000
  262     -3.53298    2.00000
  263     -3.44761    2.00000
  264     -3.41324    2.00000
  265     -3.39205    2.00000
  266     -3.31413    2.00000
  267     -3.27853    2.00000
  268     -3.25374    2.00000
  269     -3.21898    2.00000
  270     -3.16029    2.00000
  271     -3.11722    2.00000
  272     -3.08715    2.00000
  273     -3.03005    2.00000
  274     -3.01483    2.00000
  275     -2.99526    2.00000
  276     -2.94399    2.00000
  277     -2.91100    2.00000
  278     -2.88846    2.00000
  279     -2.83893    2.00000
  280     -2.78432    2.00000
  281     -2.75713    2.00000
  282     -2.72937    2.00000
  283     -2.67007    2.00000
  284     -2.64335    2.00000
  285     -2.58357    2.00000
  286     -2.54691    2.00000
  287     -2.53052    2.00000
  288     -2.50437    2.00000
  289     -2.46024    2.00000
  290     -2.43500    2.00000
  291     -2.34602    2.00000
  292     -2.32238    2.00000
  293     -2.28939    2.00000
  294     -2.25761    2.00000
  295     -2.22518    2.00000
  296     -2.19313    2.00000
  297     -2.18481    2.00000
  298     -2.16706    2.00000
  299     -2.14629    2.00000
  300     -2.11501    2.00000
  301     -2.07238    2.00000
  302     -2.06061    2.00000
  303     -1.96367    2.00000
  304     -1.94565    2.00000
  305     -1.92957    2.00000
  306     -1.92251    2.00000
  307     -1.85659    2.00000
  308     -1.82940    2.00000
  309     -1.81201    2.00000
  310     -1.75908    2.00000
  311     -1.72039    2.00000
  312     -1.61343    2.00000
  313     -1.58482    2.00000
  314     -1.54194    2.00000
  315     -1.49057    2.00000
  316     -1.45972    2.00000
  317     -1.43780    2.00000
  318     -1.41691    1.99999
  319     -1.31287    1.99995
  320     -1.28526    1.99991
  321     -1.19711    1.99950
  322     -1.18326    1.99934
  323     -1.08998    1.99571
  324     -1.04663    1.98983
  325     -1.00809    1.97814
  326     -0.96046    1.94432
  327     -0.91921    1.87730
  328     -0.86030    1.64976
  329     -0.83242    1.45905
  330     -0.78466    1.01842
  331     -0.76910    0.86367
  332     -0.73383    0.54592
  333     -0.70675    0.35857
  334     -0.64728    0.12469
  335     -0.62173    0.07672
  336     -0.59795    0.04838
  337     -0.56713    0.02642
  338     -0.55167    0.01946
  339     -0.53340    0.01354
  340     -0.50811    0.00819
  341     -0.43975    0.00209
  342     -0.38136    0.00065
  343     -0.32792    0.00022
  344     -0.29917    0.00013
  345     -0.26932    0.00007
  346     -0.22844    0.00003
  347     -0.15024    0.00001
  348     -0.07880    0.00000
  349     -0.05580    0.00000
  350     -0.03722    0.00000
  351      0.04280    0.00000
  352      0.10341    0.00000
  353      0.18189    0.00000
  354      0.26019    0.00000
  355      0.46648    0.00000
  356      0.70180    0.00000
  357      0.72854    0.00000
  358      0.73751    0.00000
  359      0.90485    0.00000
  360      1.13254    0.00000
  361      1.18223    0.00000
  362      1.42832    0.00000
  363      1.53246    0.00000
  364      1.66197    0.00000
  365      1.67378    0.00000
  366      1.77114    0.00000
  367      1.81567    0.00000
  368      1.91308    0.00000
  369      1.96796    0.00000
  370      2.13269    0.00000
  371      2.19298    0.00000
  372      2.21548    0.00000
  373      2.34981    0.00000
  374      2.44624    0.00000
  375      2.51816    0.00000
  376      2.55011    0.00000
  377      2.62180    0.00000
  378      2.72254    0.00000
  379      2.84484    0.00000
  380      2.89401    0.00000
  381      2.91346    0.00000
  382      3.02874    0.00000
  383      3.05812    0.00000
  384      3.11484    0.00000
  385      3.26102    0.00000
  386      3.29696    0.00000
  387      3.40283    0.00000
  388      3.53775    0.00000
  389      3.67655    0.00000
  390      3.86483    0.00000
  391      4.15051    0.00000
  392      4.21478    0.00000
  393      4.80951    0.00000
  394      5.08276    0.00000
  395      5.28497    0.00000
  396      5.53560    0.00000
  397      5.65694    0.00000
  398      5.97852    0.00000
  399      6.09420    0.00000
  400      6.19705    0.00000
  401      6.30038    0.00000

Fermi level: -0.78281

Gap: 0.016 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.17759    2.66035
  1 O     0.00000   -0.07003   -1.11721
  2 O     0.45579   -0.02328   -0.65905
  3 O    -0.45579   -0.02328   -0.65905
  4 O     0.00000   -0.01511   -0.23671
  5 O     0.00000    0.16923   -0.94288
  6 O     0.37848    0.47745   -0.01308
  7 O    -0.37848    0.47745   -0.01308
  8 O     0.00000   -0.11824    0.15681
  9 O     0.00000   -0.00837    0.17193
 10 O    -0.01842    0.06505    0.02230
 11 O     0.01842    0.06505    0.02230
 12 O     0.00000   -0.04569    0.24844
 13 O    -0.04147   -0.11126   -0.05652
 14 O     0.04147   -0.11126   -0.05652
 15 O     0.00000   -0.57828    0.03812
 16 O     0.00000   -0.48218    0.16544
 17 O    -0.71014    0.01747   -0.74407
 18 O     0.71014    0.01747   -0.74407
 19 O     0.00000   -0.03141    0.17462
 20 O     0.00000   -0.62463    0.48775
 21 O    -1.37972    0.42800   -0.05599
 22 O     1.37972    0.42800   -0.05599
 23 O     0.00000    0.04505   -0.03238
 24 O     0.00000    0.06912    0.02057
 25 O     0.02088   -0.14627    0.09162
 26 O    -0.02088   -0.14627    0.09162
 27 O     0.00000    0.02159    0.20473
 28 O     0.07185   -0.01246   -0.00604
 29 O    -0.07185   -0.01246   -0.00604
 30 O     0.00000    0.63568    1.70402
 31 O    -0.00000    0.40326    1.01102
 32 O     0.44290    0.02818   -0.69203
 33 O    -0.44290    0.02818   -0.69203
 34 O     0.00000   -0.00752   -0.04073
 35 O     0.00000    0.33599   -0.58993
 36 O    -0.07935   -0.91367   -0.04655
 37 O     0.07935   -0.91367   -0.04655
 38 O     0.00000   -0.01077    0.02595
 39 O     0.00000    0.02408    0.19615
 40 O    -0.10636    0.05594    0.04037
 41 O     0.10636    0.05594    0.04037
 42 O     0.00000    0.02379    0.35402
 43 O    -0.11927   -0.07975    0.31068
 44 O     0.11927   -0.07975    0.31068
 45 O     0.00000    0.06208    1.33069
 46 O     0.00000   -0.51388    0.81831
 47 O     0.00000    0.51817    0.80864
 48 Pt    0.00000    0.31839   -0.53396
 49 Ir    0.00000   -0.10090   -0.83033
 50 Rh    0.00000    0.01350    0.25461
 51 Ir    0.00000   -0.21240    0.03115
 52 Pd    0.00000   -0.17873    0.11364
 53 Ru    0.00000    0.13585    0.15233
 54 Pt    0.00000    0.29432    0.01383
 55 Ru    0.00000    0.15384   -0.16736
 56 Rh    0.00000    0.07393    1.41257
 57 Pt    0.00000    0.11584   -0.84118
 58 Ir    0.00000   -0.73538   -0.16181
 59 Pt    0.00000    0.12178    0.30537
 60 Ru    0.00000    0.08289   -0.19447
 61 Ru    0.00000    0.10209   -0.25472
 62 Rh    0.00000   -0.18374   -0.09818
 63 Ru    0.00000   -0.21689   -0.19363
 64 Pt    0.00000   -0.40241   -0.21237
 65 Ir    0.00000    0.06278   -1.02780
 66 Os    0.00000    0.67383   -0.34396
 67 Ru    0.00000    0.29495   -0.02899
 68 Pd    0.00000    0.20700    0.13013
 69 Ru    0.00000   -0.19661   -0.13997
 70 Pd    0.00000    0.17726   -0.04991
 71 Ir   -0.00000    0.26601   -0.14175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.014270   16.519509    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.025484   19.911001    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.020780   18.892315    ( 0.0000,  0.0000,  0.0000)
  10 O      1.316000    1.688559   17.803412    ( 0.0000,  0.0000,  0.0000)
  11 O      5.194518    1.688559   17.803412    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.033679   22.341502    ( 0.0000,  0.0000,  0.0000)
  13 O      4.529507    1.589277   21.151678    ( 0.0000,  0.0000,  0.0000)
  14 O      1.981011    1.589277   21.151678    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.180411   16.471372    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.172287   19.822197    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.185774   18.989645    ( 0.0000,  0.0000,  0.0000)
  25 O      1.313975    4.679302   17.798128    ( 0.0000,  0.0000,  0.0000)
  26 O      5.196543    4.679302   17.798128    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.181079   22.227152    ( 0.0000,  0.0000,  0.0000)
  28 O      4.557768    4.754274   21.159995    ( 0.0000,  0.0000,  0.0000)
  29 O      1.952749    4.754274   21.159995    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.352427   16.425650    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.354714   19.911326    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355524   18.876691    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362166    7.962276   17.768466    ( 0.0000,  0.0000,  0.0000)
  41 O      5.148352    7.962276   17.768466    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.344947   22.342529    ( 0.0000,  0.0000,  0.0000)
  43 O      4.546047    7.969392   21.270180    ( 0.0000,  0.0000,  0.0000)
  44 O      1.964471    7.969392   21.270180    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.026315   17.838066    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.595893   17.747554    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.011217   21.085754    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.572590   21.189581    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.193716   17.874123    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.778594   17.756008    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.185134   20.971293    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.805528   21.183725    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.342487   17.828664    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.964290   17.736387    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.360200   21.070737    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.983511   21.131502    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:32:06  -2.26         -436.869854           
iter:   2  11:32:12  -1.10  -1.79  -652.355335           
iter:   3  11:32:17  -1.49  -1.00  -436.307738           
iter:   4  11:32:23  -2.26  -1.87  -433.191032           
iter:   5  11:32:28  -2.98  -2.40  -433.042783           
iter:   6  11:32:34  -3.64  -2.60  -433.031066           
iter:   7  11:32:40  -3.96  -2.66  -432.993001           
iter:   8  11:32:45  -4.13  -2.83  -433.075047           
iter:   9  11:32:51  -4.99  -2.56  -433.025920           
iter:  10  11:32:56  -5.00  -2.67  -432.982833           
iter:  11  11:33:02  -4.72  -2.90  -432.970247           
iter:  12  11:33:07  -5.06  -3.04  -432.974771           
iter:  13  11:33:13  -5.23  -3.07  -432.968448           
iter:  14  11:33:19  -5.35  -3.27  -432.964996           
iter:  15  11:33:24  -5.50  -3.26  -432.964006           
iter:  16  11:33:30  -5.96  -3.61  -432.967651           
iter:  17  11:33:35  -6.00  -3.39  -432.963852           
iter:  18  11:33:41  -6.52  -3.71  -432.963748           
iter:  19  11:33:47  -6.60  -3.69  -432.964289           
iter:  20  11:33:52  -6.60  -3.93  -432.963892           
iter:  21  11:33:58  -7.27  -3.87  -432.963893           
iter:  22  11:34:03  -6.55  -3.91  -432.964903           
iter:  23  11:34:09  -7.29  -3.94  -432.964117           
iter:  24  11:34:14  -7.29  -4.18  -432.964127           
iter:  25  11:34:20  -7.45  -4.25  -432.964490           

Converged after 25 iterations.

Dipole moment: (0.000000, -10.606208, 0.056993) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +29.557388
Potential:     -127.796260
External:        +0.000000
XC:            -329.258166
Entropy (-ST):   -0.465331
Local:           -5.234786
--------------------------
Free energy:   -433.197155
Extrapolated:  -432.964490

Dipole-layer corrected work functions: 6.323425, 6.157555 eV

 Band  Eigenvalues  Occupancy
    0    -74.94223    2.00000
    1    -74.92622    2.00000
    2    -74.89992    2.00000
    3    -74.74806    2.00000
    4    -74.67529    2.00000
    5    -74.64474    2.00000
    6    -74.42501    2.00000
    7    -55.16938    2.00000
    8    -55.12868    2.00000
    9    -55.09328    2.00000
   10    -55.04810    2.00000
   11    -54.96915    2.00000
   12    -54.89741    2.00000
   13    -54.84979    2.00000
   14    -54.74764    2.00000
   15    -54.62774    2.00000
   16    -54.56261    2.00000
   17    -54.40701    2.00000
   18    -54.37131    2.00000
   19    -54.35840    2.00000
   20    -54.10395    2.00000
   21    -53.69566    2.00000
   22    -52.23606    2.00000
   23    -52.21357    2.00000
   24    -52.20232    2.00000
   25    -52.18622    2.00000
   26    -52.06989    2.00000
   27    -52.03861    2.00000
   28    -51.79397    2.00000
   29    -51.62365    2.00000
   30    -51.37064    2.00000
   31    -51.34936    2.00000
   32    -51.30095    2.00000
   33    -51.25029    2.00000
   34    -51.20150    2.00000
   35    -51.13801    2.00000
   36    -51.12559    2.00000
   37    -51.07263    2.00000
   38    -51.05139    2.00000
   39    -51.04220    2.00000
   40    -51.02965    2.00000
   41    -50.95775    2.00000
   42    -50.95403    2.00000
   43    -50.91975    2.00000
   44    -50.85803    2.00000
   45    -50.78141    2.00000
   46    -48.21957    2.00000
   47    -48.21136    2.00000
   48    -48.09827    2.00000
   49    -48.05337    2.00000
   50    -48.03458    2.00000
   51    -47.94642    2.00000
   52    -47.94633    2.00000
   53    -47.94455    2.00000
   54    -47.77320    2.00000
   55    -47.76778    2.00000
   56    -47.44435    2.00000
   57    -47.37037    2.00000
   58    -45.22214    2.00000
   59    -45.06037    2.00000
   60    -44.98967    2.00000
   61    -44.97315    2.00000
   62    -44.91193    2.00000
   63    -44.90515    2.00000
   64    -44.85421    2.00000
   65    -44.83609    2.00000
   66    -44.82321    2.00000
   67    -44.80638    2.00000
   68    -44.78397    2.00000
   69    -44.75164    2.00000
   70    -44.66631    2.00000
   71    -44.61525    2.00000
   72    -44.59801    2.00000
   73    -44.59216    2.00000
   74    -44.57489    2.00000
   75    -44.51803    2.00000
   76    -44.50049    2.00000
   77    -44.33926    2.00000
   78    -44.33200    2.00000
   79    -20.93097    2.00000
   80    -20.67135    2.00000
   81    -20.50982    2.00000
   82    -20.40313    2.00000
   83    -20.34449    2.00000
   84    -20.28142    2.00000
   85    -20.24003    2.00000
   86    -20.19379    2.00000
   87    -20.10758    2.00000
   88    -20.07700    2.00000
   89    -20.04318    2.00000
   90    -19.99125    2.00000
   91    -19.98595    2.00000
   92    -19.93205    2.00000
   93    -19.91571    2.00000
   94    -19.88655    2.00000
   95    -19.82371    2.00000
   96    -19.80402    2.00000
   97    -19.77658    2.00000
   98    -19.74258    2.00000
   99    -19.72601    2.00000
  100    -19.68982    2.00000
  101    -19.66207    2.00000
  102    -19.64546    2.00000
  103    -19.61934    2.00000
  104    -19.57617    2.00000
  105    -19.54576    2.00000
  106    -19.51145    2.00000
  107    -19.50441    2.00000
  108    -19.46163    2.00000
  109    -19.42963    2.00000
  110    -19.40495    2.00000
  111    -19.38006    2.00000
  112    -19.34736    2.00000
  113    -19.33719    2.00000
  114    -19.32328    2.00000
  115    -19.30351    2.00000
  116    -19.27247    2.00000
  117    -19.17799    2.00000
  118    -19.14232    2.00000
  119    -19.11174    2.00000
  120    -19.10147    2.00000
  121    -18.82836    2.00000
  122    -18.68750    2.00000
  123    -18.49996    2.00000
  124    -18.38340    2.00000
  125    -18.32352    2.00000
  126    -18.29252    2.00000
  127     -9.23813    2.00000
  128     -9.19527    2.00000
  129     -8.86406    2.00000
  130     -8.80634    2.00000
  131     -8.76900    2.00000
  132     -8.59665    2.00000
  133     -8.59380    2.00000
  134     -8.53254    2.00000
  135     -8.42817    2.00000
  136     -8.31927    2.00000
  137     -8.30195    2.00000
  138     -8.23386    2.00000
  139     -8.14475    2.00000
  140     -8.09728    2.00000
  141     -8.08805    2.00000
  142     -8.07296    2.00000
  143     -8.03319    2.00000
  144     -8.02023    2.00000
  145     -7.95861    2.00000
  146     -7.93647    2.00000
  147     -7.87992    2.00000
  148     -7.84587    2.00000
  149     -7.81654    2.00000
  150     -7.79421    2.00000
  151     -7.77025    2.00000
  152     -7.73988    2.00000
  153     -7.71616    2.00000
  154     -7.66878    2.00000
  155     -7.64228    2.00000
  156     -7.60423    2.00000
  157     -7.55364    2.00000
  158     -7.53722    2.00000
  159     -7.52696    2.00000
  160     -7.47122    2.00000
  161     -7.43983    2.00000
  162     -7.42734    2.00000
  163     -7.38034    2.00000
  164     -7.33746    2.00000
  165     -7.31781    2.00000
  166     -7.27295    2.00000
  167     -7.21622    2.00000
  168     -7.16157    2.00000
  169     -7.12413    2.00000
  170     -7.10488    2.00000
  171     -7.05261    2.00000
  172     -7.03203    2.00000
  173     -6.98337    2.00000
  174     -6.91607    2.00000
  175     -6.86137    2.00000
  176     -6.79133    2.00000
  177     -6.75112    2.00000
  178     -6.73301    2.00000
  179     -6.69253    2.00000
  180     -6.64879    2.00000
  181     -6.62629    2.00000
  182     -6.56122    2.00000
  183     -6.51326    2.00000
  184     -6.43494    2.00000
  185     -6.42052    2.00000
  186     -6.31482    2.00000
  187     -6.26057    2.00000
  188     -6.24012    2.00000
  189     -6.19230    2.00000
  190     -6.15106    2.00000
  191     -6.08765    2.00000
  192     -6.05491    2.00000
  193     -6.03578    2.00000
  194     -5.98656    2.00000
  195     -5.94816    2.00000
  196     -5.91185    2.00000
  197     -5.88231    2.00000
  198     -5.84320    2.00000
  199     -5.82541    2.00000
  200     -5.77602    2.00000
  201     -5.72245    2.00000
  202     -5.67866    2.00000
  203     -5.67656    2.00000
  204     -5.63765    2.00000
  205     -5.59209    2.00000
  206     -5.57064    2.00000
  207     -5.54330    2.00000
  208     -5.51518    2.00000
  209     -5.50214    2.00000
  210     -5.45779    2.00000
  211     -5.43329    2.00000
  212     -5.39992    2.00000
  213     -5.38047    2.00000
  214     -5.35802    2.00000
  215     -5.34836    2.00000
  216     -5.28413    2.00000
  217     -5.24826    2.00000
  218     -5.23771    2.00000
  219     -5.21075    2.00000
  220     -5.17491    2.00000
  221     -5.15840    2.00000
  222     -5.11277    2.00000
  223     -5.07327    2.00000
  224     -5.04543    2.00000
  225     -5.01313    2.00000
  226     -4.98568    2.00000
  227     -4.97317    2.00000
  228     -4.93924    2.00000
  229     -4.91747    2.00000
  230     -4.86089    2.00000
  231     -4.82980    2.00000
  232     -4.79885    2.00000
  233     -4.74728    2.00000
  234     -4.69610    2.00000
  235     -4.67713    2.00000
  236     -4.62018    2.00000
  237     -4.58414    2.00000
  238     -4.56102    2.00000
  239     -4.44706    2.00000
  240     -4.41950    2.00000
  241     -4.37159    2.00000
  242     -4.34395    2.00000
  243     -4.31414    2.00000
  244     -4.27834    2.00000
  245     -4.24342    2.00000
  246     -4.17375    2.00000
  247     -4.14991    2.00000
  248     -4.11549    2.00000
  249     -4.08731    2.00000
  250     -4.04691    2.00000
  251     -4.01363    2.00000
  252     -3.96628    2.00000
  253     -3.96203    2.00000
  254     -3.89618    2.00000
  255     -3.88666    2.00000
  256     -3.78371    2.00000
  257     -3.75440    2.00000
  258     -3.69024    2.00000
  259     -3.64296    2.00000
  260     -3.61014    2.00000
  261     -3.57438    2.00000
  262     -3.54406    2.00000
  263     -3.46497    2.00000
  264     -3.42113    2.00000
  265     -3.40357    2.00000
  266     -3.33161    2.00000
  267     -3.30161    2.00000
  268     -3.25944    2.00000
  269     -3.23061    2.00000
  270     -3.18416    2.00000
  271     -3.13947    2.00000
  272     -3.10916    2.00000
  273     -3.05013    2.00000
  274     -3.03438    2.00000
  275     -3.02316    2.00000
  276     -2.96604    2.00000
  277     -2.93416    2.00000
  278     -2.91118    2.00000
  279     -2.84861    2.00000
  280     -2.80490    2.00000
  281     -2.77145    2.00000
  282     -2.73157    2.00000
  283     -2.67418    2.00000
  284     -2.65677    2.00000
  285     -2.60245    2.00000
  286     -2.56350    2.00000
  287     -2.54706    2.00000
  288     -2.52612    2.00000
  289     -2.47429    2.00000
  290     -2.45886    2.00000
  291     -2.36361    2.00000
  292     -2.33606    2.00000
  293     -2.29346    2.00000
  294     -2.27200    2.00000
  295     -2.24045    2.00000
  296     -2.21898    2.00000
  297     -2.19641    2.00000
  298     -2.18740    2.00000
  299     -2.16995    2.00000
  300     -2.13446    2.00000
  301     -2.08791    2.00000
  302     -2.08177    2.00000
  303     -1.98523    2.00000
  304     -1.96633    2.00000
  305     -1.94575    2.00000
  306     -1.93539    2.00000
  307     -1.87878    2.00000
  308     -1.83589    2.00000
  309     -1.81727    2.00000
  310     -1.77169    2.00000
  311     -1.74208    2.00000
  312     -1.63157    2.00000
  313     -1.60760    2.00000
  314     -1.56719    2.00000
  315     -1.51086    2.00000
  316     -1.48440    2.00000
  317     -1.46014    2.00000
  318     -1.43845    1.99999
  319     -1.33626    1.99995
  320     -1.30956    1.99991
  321     -1.21619    1.99940
  322     -1.19682    1.99912
  323     -1.10812    1.99483
  324     -1.06712    1.98829
  325     -1.03403    1.97743
  326     -0.98701    1.94319
  327     -0.94540    1.87409
  328     -0.88765    1.64845
  329     -0.85702    1.43520
  330     -0.81177    1.01380
  331     -0.80034    0.89984
  332     -0.76655    0.58770
  333     -0.73224    0.34646
  334     -0.67500    0.12505
  335     -0.64586    0.07180
  336     -0.60763    0.03408
  337     -0.58568    0.02210
  338     -0.57514    0.01794
  339     -0.55060    0.01102
  340     -0.53109    0.00747
  341     -0.46440    0.00197
  342     -0.39893    0.00053
  343     -0.34923    0.00020
  344     -0.32150    0.00011
  345     -0.29514    0.00007
  346     -0.23684    0.00002
  347     -0.16278    0.00000
  348     -0.09577    0.00000
  349     -0.06432    0.00000
  350     -0.05283    0.00000
  351      0.01904    0.00000
  352      0.07852    0.00000
  353      0.15857    0.00000
  354      0.23173    0.00000
  355      0.44136    0.00000
  356      0.68398    0.00000
  357      0.70321    0.00000
  358      0.72650    0.00000
  359      0.87661    0.00000
  360      1.10988    0.00000
  361      1.16013    0.00000
  362      1.40935    0.00000
  363      1.51391    0.00000
  364      1.62687    0.00000
  365      1.64876    0.00000
  366      1.74505    0.00000
  367      1.79895    0.00000
  368      1.88918    0.00000
  369      1.94355    0.00000
  370      2.10559    0.00000
  371      2.17157    0.00000
  372      2.20962    0.00000
  373      2.32032    0.00000
  374      2.42649    0.00000
  375      2.50004    0.00000
  376      2.54460    0.00000
  377      2.59354    0.00000
  378      2.69153    0.00000
  379      2.81912    0.00000
  380      2.87317    0.00000
  381      2.88803    0.00000
  382      3.00042    0.00000
  383      3.04256    0.00000
  384      3.09654    0.00000
  385      3.23460    0.00000
  386      3.27037    0.00000
  387      3.37994    0.00000
  388      3.49159    0.00000
  389      3.63065    0.00000
  390      3.83408    0.00000
  391      4.12521    0.00000
  392      4.22353    0.00000
  393      4.78174    0.00000
  394      5.10743    0.00000
  395      5.26807    0.00000
  396      5.55719    0.00000
  397      5.63711    0.00000
  398      5.95982    0.00000
  399      6.08094    0.00000
  400      6.21801    0.00000
  401      6.31553    0.00000

Fermi level: -0.81039

Gap: 0.011 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16920    2.67006
  1 O     0.00000   -0.06519   -1.13565
  2 O     0.45421   -0.02164   -0.66336
  3 O    -0.45421   -0.02164   -0.66336
  4 O     0.00000    0.10284   -0.13052
  5 O     0.00000    0.14028   -0.90624
  6 O     0.38154    0.47736   -0.00154
  7 O    -0.38154    0.47736   -0.00154
  8 O     0.00000    0.03683    0.01401
  9 O     0.00000   -0.07277    0.21507
 10 O     0.05294    0.19487    0.07324
 11 O    -0.05294    0.19487    0.07324
 12 O     0.00000    0.15802    0.10569
 13 O    -0.03687    0.17500   -0.03051
 14 O     0.03687    0.17500   -0.03051
 15 O     0.00000   -0.57729    0.03694
 16 O     0.00000   -0.47817    0.16863
 17 O    -0.71099    0.01759   -0.75068
 18 O     0.71099    0.01759   -0.75068
 19 O     0.00000   -0.01384   -0.02524
 20 O     0.00000   -0.61534    0.50408
 21 O    -1.38033    0.42841   -0.04579
 22 O     1.38033    0.42841   -0.04579
 23 O     0.00000    0.04129   -0.06326
 24 O     0.00000    0.14333   -0.27535
 25 O     0.11217   -0.02664    0.09596
 26 O    -0.11217   -0.02664    0.09596
 27 O     0.00000   -0.06711    0.18926
 28 O    -0.16985   -0.16424   -0.09476
 29 O     0.16985   -0.16424   -0.09476
 30 O     0.00000    0.63378    1.70031
 31 O    -0.00000    0.40127    1.00258
 32 O     0.44073    0.02640   -0.69812
 33 O    -0.44073    0.02640   -0.69812
 34 O     0.00000   -0.03669   -0.03307
 35 O     0.00000    0.39654   -0.53222
 36 O    -0.07088   -0.91034   -0.04202
 37 O     0.07088   -0.91034   -0.04202
 38 O     0.00000    0.15482    0.09514
 39 O     0.00000   -0.02860    0.09908
 40 O    -0.10005   -0.04665    0.05590
 41 O     0.10005   -0.04665    0.05590
 42 O     0.00000   -0.06678   -0.11775
 43 O    -0.15827    0.38078    0.21584
 44 O     0.15827    0.38078    0.21584
 45 O     0.00000    0.06280    1.32851
 46 O     0.00000   -0.51246    0.81695
 47 O     0.00000    0.51793    0.80585
 48 Pt    0.00000    0.31608   -0.54141
 49 Ir    0.00000   -0.11408   -0.83976
 50 Rh    0.00000    0.00361    0.25509
 51 Ir    0.00000   -0.23066    0.06898
 52 Pd    0.00000    0.10470    0.02148
 53 Ru    0.00000   -0.14326    0.04042
 54 Pt    0.00000   -0.64153    0.12962
 55 Ru    0.00000   -0.16635   -0.07976
 56 Rh    0.00000    0.07492    1.40635
 57 Pt    0.00000    0.12080   -0.84252
 58 Ir    0.00000   -0.75195   -0.03495
 59 Pt    0.00000    0.13275    0.32387
 60 Ru    0.00000   -0.17099   -0.20892
 61 Ru    0.00000   -0.15704    0.03867
 62 Rh    0.00000    0.19100    0.07989
 63 Ru    0.00000    0.46605    0.09648
 64 Pt    0.00000   -0.40133   -0.22218
 65 Ir    0.00000    0.06807   -1.03438
 66 Os    0.00000    0.68372   -0.41175
 67 Ru    0.00000    0.28225   -0.03197
 68 Pd    0.00000   -0.09991    0.06888
 69 Ru    0.00000    0.19046   -0.07321
 70 Pd    0.00000   -0.10711    0.11483
 71 Ir    0.00000   -0.72695    0.18109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.016556   16.521216    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.029427   19.905508    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.019484   18.892247    ( 0.0000,  0.0000,  0.0000)
  10 O      1.318205    1.691800   17.804219    ( 0.0000,  0.0000,  0.0000)
  11 O      5.192313    1.691800   17.804219    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.033955   22.333767    ( 0.0000,  0.0000,  0.0000)
  13 O      4.527554    1.592480   21.155583    ( 0.0000,  0.0000,  0.0000)
  14 O      1.982964    1.592480   21.155583    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.180023   16.467271    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.170164   19.819761    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.187297   18.985720    ( 0.0000,  0.0000,  0.0000)
  25 O      1.315513    4.678658   17.798042    ( 0.0000,  0.0000,  0.0000)
  26 O      5.195005    4.678658   17.798042    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.179133   22.220832    ( 0.0000,  0.0000,  0.0000)
  28 O      4.554041    4.752589   21.160313    ( 0.0000,  0.0000,  0.0000)
  29 O      1.956477    4.752589   21.160313    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.351340   16.425653    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.354395   19.908956    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.353855   18.874475    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362151    7.960113   17.766874    ( 0.0000,  0.0000,  0.0000)
  41 O      5.148367    7.960113   17.766874    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.345704   22.333506    ( 0.0000,  0.0000,  0.0000)
  43 O      4.546795    7.972782   21.255831    ( 0.0000,  0.0000,  0.0000)
  44 O      1.963723    7.972782   21.255831    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.031076   17.834281    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.593922   17.745273    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259    0.005399   21.087443    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.569724   21.187805    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.191633   17.873501    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.776228   17.759121    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.188474   20.973311    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.810791   21.182385    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.336751   17.825315    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.967329   17.737468    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.355322   21.080565    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.975926   21.128411    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:34:29  -3.17         -433.037526           
iter:   2  11:34:34  -2.86  -2.62  -439.878612           
iter:   3  11:34:40  -3.25  -1.70  -433.052772           
iter:   4  11:34:46  -4.29  -2.68  -433.000914           
iter:   5  11:34:51  -4.95  -2.89  -432.983933           
iter:   6  11:34:57  -5.08  -3.09  -432.974990           
iter:   7  11:35:02  -5.72  -3.25  -432.975964           
iter:   8  11:35:08  -5.48  -3.38  -432.977217           
iter:   9  11:35:14  -5.61  -3.33  -432.972598           
iter:  10  11:35:19  -6.12  -3.47  -432.972394           
iter:  11  11:35:25  -5.91  -3.49  -432.975444           
iter:  12  11:35:30  -5.97  -3.52  -432.973239           
iter:  13  11:35:36  -6.53  -3.97  -432.972797           
iter:  14  11:35:42  -6.79  -4.01  -432.972869           
iter:  15  11:35:47  -7.10  -4.17  -432.972769           
iter:  16  11:35:53  -7.17  -4.19  -432.972725           
iter:  17  11:35:58  -7.09  -4.22  -432.974119           
iter:  18  11:36:04  -7.27  -3.80  -432.972691           
iter:  19  11:36:10  -7.37  -4.24  -432.973194           
iter:  20  11:36:15  -7.74  -4.30  -432.973065           

Converged after 20 iterations.

Dipole moment: (0.000000, -11.024817, 0.067444) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +30.775079
Potential:     -128.779125
External:        +0.000000
XC:            -329.495516
Entropy (-ST):   -0.465823
Local:           -5.240592
--------------------------
Free energy:   -433.205976
Extrapolated:  -432.973065

Dipole-layer corrected work functions: 6.322132, 6.125847 eV

 Band  Eigenvalues  Occupancy
    0    -74.93308    2.00000
    1    -74.92306    2.00000
    2    -74.91183    2.00000
    3    -74.74295    2.00000
    4    -74.67970    2.00000
    5    -74.63643    2.00000
    6    -74.41322    2.00000
    7    -55.15882    2.00000
    8    -55.11781    2.00000
    9    -55.08262    2.00000
   10    -55.03728    2.00000
   11    -54.95843    2.00000
   12    -54.88566    2.00000
   13    -54.83796    2.00000
   14    -54.73680    2.00000
   15    -54.61624    2.00000
   16    -54.55085    2.00000
   17    -54.39537    2.00000
   18    -54.37606    2.00000
   19    -54.34688    2.00000
   20    -54.10456    2.00000
   21    -53.69113    2.00000
   22    -52.22019    2.00000
   23    -52.20171    2.00000
   24    -52.19148    2.00000
   25    -52.17652    2.00000
   26    -52.04560    2.00000
   27    -52.03203    2.00000
   28    -51.78717    2.00000
   29    -51.61591    2.00000
   30    -51.36152    2.00000
   31    -51.35897    2.00000
   32    -51.28881    2.00000
   33    -51.23819    2.00000
   34    -51.19896    2.00000
   35    -51.14558    2.00000
   36    -51.10073    2.00000
   37    -51.06128    2.00000
   38    -51.04591    2.00000
   39    -51.02977    2.00000
   40    -51.01802    2.00000
   41    -50.94920    2.00000
   42    -50.94575    2.00000
   43    -50.92764    2.00000
   44    -50.84660    2.00000
   45    -50.76962    2.00000
   46    -48.20851    2.00000
   47    -48.19994    2.00000
   48    -48.08666    2.00000
   49    -48.04141    2.00000
   50    -48.03836    2.00000
   51    -47.93792    2.00000
   52    -47.93558    2.00000
   53    -47.93315    2.00000
   54    -47.77098    2.00000
   55    -47.75634    2.00000
   56    -47.43584    2.00000
   57    -47.36246    2.00000
   58    -45.21518    2.00000
   59    -45.04449    2.00000
   60    -44.98647    2.00000
   61    -44.97307    2.00000
   62    -44.92003    2.00000
   63    -44.90568    2.00000
   64    -44.86195    2.00000
   65    -44.82876    2.00000
   66    -44.82003    2.00000
   67    -44.80382    2.00000
   68    -44.79689    2.00000
   69    -44.75124    2.00000
   70    -44.66531    2.00000
   71    -44.60284    2.00000
   72    -44.60031    2.00000
   73    -44.58799    2.00000
   74    -44.56534    2.00000
   75    -44.52359    2.00000
   76    -44.49498    2.00000
   77    -44.32829    2.00000
   78    -44.32066    2.00000
   79    -20.92051    2.00000
   80    -20.66049    2.00000
   81    -20.49770    2.00000
   82    -20.39508    2.00000
   83    -20.33792    2.00000
   84    -20.27126    2.00000
   85    -20.23077    2.00000
   86    -20.19241    2.00000
   87    -20.09817    2.00000
   88    -20.06685    2.00000
   89    -20.03447    2.00000
   90    -19.98414    2.00000
   91    -19.97577    2.00000
   92    -19.92548    2.00000
   93    -19.90579    2.00000
   94    -19.88338    2.00000
   95    -19.81262    2.00000
   96    -19.79496    2.00000
   97    -19.76766    2.00000
   98    -19.73746    2.00000
   99    -19.71851    2.00000
  100    -19.68683    2.00000
  101    -19.65276    2.00000
  102    -19.63478    2.00000
  103    -19.60852    2.00000
  104    -19.57148    2.00000
  105    -19.53934    2.00000
  106    -19.50940    2.00000
  107    -19.49488    2.00000
  108    -19.45519    2.00000
  109    -19.42363    2.00000
  110    -19.39441    2.00000
  111    -19.37522    2.00000
  112    -19.34173    2.00000
  113    -19.33920    2.00000
  114    -19.32609    2.00000
  115    -19.29518    2.00000
  116    -19.26834    2.00000
  117    -19.18247    2.00000
  118    -19.13580    2.00000
  119    -19.11315    2.00000
  120    -19.07817    2.00000
  121    -18.82787    2.00000
  122    -18.70935    2.00000
  123    -18.53982    2.00000
  124    -18.37149    2.00000
  125    -18.31218    2.00000
  126    -18.28135    2.00000
  127     -9.22675    2.00000
  128     -9.18543    2.00000
  129     -8.85159    2.00000
  130     -8.79899    2.00000
  131     -8.75765    2.00000
  132     -8.61040    2.00000
  133     -8.58601    2.00000
  134     -8.52639    2.00000
  135     -8.41703    2.00000
  136     -8.31127    2.00000
  137     -8.29713    2.00000
  138     -8.22418    2.00000
  139     -8.13506    2.00000
  140     -8.08928    2.00000
  141     -8.08292    2.00000
  142     -8.06625    2.00000
  143     -8.02848    2.00000
  144     -8.01222    2.00000
  145     -7.95233    2.00000
  146     -7.92535    2.00000
  147     -7.87064    2.00000
  148     -7.83758    2.00000
  149     -7.81801    2.00000
  150     -7.79043    2.00000
  151     -7.76308    2.00000
  152     -7.73705    2.00000
  153     -7.70944    2.00000
  154     -7.65985    2.00000
  155     -7.63492    2.00000
  156     -7.59855    2.00000
  157     -7.55527    2.00000
  158     -7.52940    2.00000
  159     -7.52012    2.00000
  160     -7.46752    2.00000
  161     -7.44085    2.00000
  162     -7.41884    2.00000
  163     -7.37495    2.00000
  164     -7.33395    2.00000
  165     -7.31877    2.00000
  166     -7.26870    2.00000
  167     -7.20855    2.00000
  168     -7.15825    2.00000
  169     -7.12658    2.00000
  170     -7.09686    2.00000
  171     -7.04565    2.00000
  172     -7.02607    2.00000
  173     -6.97613    2.00000
  174     -6.90587    2.00000
  175     -6.85293    2.00000
  176     -6.78302    2.00000
  177     -6.74327    2.00000
  178     -6.72385    2.00000
  179     -6.68426    2.00000
  180     -6.63836    2.00000
  181     -6.61687    2.00000
  182     -6.55296    2.00000
  183     -6.50633    2.00000
  184     -6.42875    2.00000
  185     -6.41462    2.00000
  186     -6.31561    2.00000
  187     -6.25062    2.00000
  188     -6.23182    2.00000
  189     -6.18324    2.00000
  190     -6.14458    2.00000
  191     -6.08266    2.00000
  192     -6.05837    2.00000
  193     -6.02699    2.00000
  194     -5.97786    2.00000
  195     -5.94877    2.00000
  196     -5.90524    2.00000
  197     -5.87579    2.00000
  198     -5.84157    2.00000
  199     -5.81828    2.00000
  200     -5.76715    2.00000
  201     -5.71653    2.00000
  202     -5.67079    2.00000
  203     -5.66877    2.00000
  204     -5.63058    2.00000
  205     -5.58340    2.00000
  206     -5.56696    2.00000
  207     -5.53567    2.00000
  208     -5.50797    2.00000
  209     -5.49543    2.00000
  210     -5.44944    2.00000
  211     -5.42655    2.00000
  212     -5.39136    2.00000
  213     -5.37523    2.00000
  214     -5.35100    2.00000
  215     -5.33853    2.00000
  216     -5.28184    2.00000
  217     -5.24157    2.00000
  218     -5.22971    2.00000
  219     -5.20527    2.00000
  220     -5.16773    2.00000
  221     -5.15549    2.00000
  222     -5.10480    2.00000
  223     -5.06481    2.00000
  224     -5.03922    2.00000
  225     -5.00738    2.00000
  226     -4.97967    2.00000
  227     -4.96599    2.00000
  228     -4.93606    2.00000
  229     -4.90971    2.00000
  230     -4.85390    2.00000
  231     -4.82113    2.00000
  232     -4.79003    2.00000
  233     -4.74052    2.00000
  234     -4.68928    2.00000
  235     -4.67260    2.00000
  236     -4.61891    2.00000
  237     -4.57834    2.00000
  238     -4.55405    2.00000
  239     -4.44138    2.00000
  240     -4.41021    2.00000
  241     -4.36504    2.00000
  242     -4.33738    2.00000
  243     -4.30623    2.00000
  244     -4.27901    2.00000
  245     -4.23589    2.00000
  246     -4.16761    2.00000
  247     -4.14154    2.00000
  248     -4.11093    2.00000
  249     -4.08042    2.00000
  250     -4.04687    2.00000
  251     -4.01631    2.00000
  252     -3.96165    2.00000
  253     -3.95297    2.00000
  254     -3.89226    2.00000
  255     -3.88096    2.00000
  256     -3.77741    2.00000
  257     -3.75654    2.00000
  258     -3.69316    2.00000
  259     -3.63869    2.00000
  260     -3.60326    2.00000
  261     -3.56943    2.00000
  262     -3.53937    2.00000
  263     -3.45832    2.00000
  264     -3.41653    2.00000
  265     -3.40067    2.00000
  266     -3.32395    2.00000
  267     -3.29266    2.00000
  268     -3.25523    2.00000
  269     -3.22724    2.00000
  270     -3.17465    2.00000
  271     -3.13048    2.00000
  272     -3.10058    2.00000
  273     -3.04159    2.00000
  274     -3.02660    2.00000
  275     -3.01376    2.00000
  276     -2.95739    2.00000
  277     -2.92488    2.00000
  278     -2.90215    2.00000
  279     -2.84520    2.00000
  280     -2.79660    2.00000
  281     -2.76591    2.00000
  282     -2.73061    2.00000
  283     -2.67134    2.00000
  284     -2.65213    2.00000
  285     -2.59465    2.00000
  286     -2.55656    2.00000
  287     -2.54059    2.00000
  288     -2.51755    2.00000
  289     -2.46869    2.00000
  290     -2.44933    2.00000
  291     -2.35572    2.00000
  292     -2.32915    2.00000
  293     -2.29161    2.00000
  294     -2.26519    2.00000
  295     -2.23485    2.00000
  296     -2.20898    2.00000
  297     -2.19172    2.00000
  298     -2.18005    2.00000
  299     -2.16072    2.00000
  300     -2.12647    2.00000
  301     -2.08200    2.00000
  302     -2.07355    2.00000
  303     -1.97654    2.00000
  304     -1.95762    2.00000
  305     -1.93860    2.00000
  306     -1.93271    2.00000
  307     -1.87035    2.00000
  308     -1.83268    2.00000
  309     -1.81520    2.00000
  310     -1.76672    2.00000
  311     -1.73411    2.00000
  312     -1.62413    2.00000
  313     -1.59861    2.00000
  314     -1.55738    2.00000
  315     -1.50291    2.00000
  316     -1.47522    2.00000
  317     -1.45135    2.00000
  318     -1.42995    1.99999
  319     -1.32688    1.99995
  320     -1.29989    1.99991
  321     -1.20800    1.99943
  322     -1.19167    1.99922
  323     -1.10096    1.99520
  324     -1.05894    1.98891
  325     -1.02367    1.97767
  326     -0.97659    1.94373
  327     -0.93514    1.87560
  328     -0.87681    1.64886
  329     -0.84728    1.44469
  330     -0.80086    1.01378
  331     -0.78818    0.88751
  332     -0.75382    0.57269
  333     -0.72195    0.35001
  334     -0.66415    0.12516
  335     -0.63644    0.07388
  336     -0.60334    0.03880
  337     -0.57764    0.02339
  338     -0.56650    0.01876
  339     -0.54413    0.01204
  340     -0.52234    0.00780
  341     -0.45466    0.00202
  342     -0.39184    0.00058
  343     -0.34092    0.00021
  344     -0.31270    0.00012
  345     -0.28492    0.00007
  346     -0.23268    0.00002
  347     -0.15803    0.00001
  348     -0.08800    0.00000
  349     -0.06055    0.00000
  350     -0.04732    0.00000
  351      0.02852    0.00000
  352      0.08784    0.00000
  353      0.16708    0.00000
  354      0.24219    0.00000
  355      0.45124    0.00000
  356      0.69151    0.00000
  357      0.71366    0.00000
  358      0.73146    0.00000
  359      0.88766    0.00000
  360      1.11887    0.00000
  361      1.16889    0.00000
  362      1.41717    0.00000
  363      1.52152    0.00000
  364      1.64193    0.00000
  365      1.65877    0.00000
  366      1.75574    0.00000
  367      1.80559    0.00000
  368      1.89871    0.00000
  369      1.95340    0.00000
  370      2.11592    0.00000
  371      2.18103    0.00000
  372      2.21209    0.00000
  373      2.33177    0.00000
  374      2.43514    0.00000
  375      2.50867    0.00000
  376      2.54631    0.00000
  377      2.60474    0.00000
  378      2.70352    0.00000
  379      2.82960    0.00000
  380      2.88219    0.00000
  381      2.89796    0.00000
  382      3.01151    0.00000
  383      3.05037    0.00000
  384      3.10258    0.00000
  385      3.24488    0.00000
  386      3.28059    0.00000
  387      3.38858    0.00000
  388      3.50849    0.00000
  389      3.64782    0.00000
  390      3.84625    0.00000
  391      4.13545    0.00000
  392      4.22056    0.00000
  393      4.79318    0.00000
  394      5.09887    0.00000
  395      5.27476    0.00000
  396      5.54840    0.00000
  397      5.64562    0.00000
  398      5.96776    0.00000
  399      6.08614    0.00000
  400      6.20136    0.00000
  401      6.31053    0.00000

Fermi level: -0.79948

Gap: 0.013 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.17111    2.65835
  1 O     0.00000   -0.06709   -1.12788
  2 O     0.45626   -0.02251   -0.65917
  3 O    -0.45626   -0.02251   -0.65917
  4 O     0.00000    0.06620   -0.17195
  5 O     0.00000    0.14920   -0.92210
  6 O     0.37927    0.47766   -0.00492
  7 O    -0.37927    0.47766   -0.00492
  8 O     0.00000   -0.02832    0.06556
  9 O     0.00000   -0.06081    0.20474
 10 O     0.03168    0.15683    0.05447
 11 O    -0.03168    0.15683    0.05447
 12 O     0.00000    0.08874    0.15375
 13 O    -0.03739    0.07027   -0.04177
 14 O     0.03739    0.07027   -0.04177
 15 O     0.00000   -0.57742    0.03505
 16 O     0.00000   -0.48021    0.16801
 17 O    -0.70989    0.01775   -0.74464
 18 O     0.70989    0.01775   -0.74464
 19 O     0.00000   -0.02475    0.05003
 20 O     0.00000   -0.62076    0.49600
 21 O    -1.38008    0.42840   -0.05035
 22 O     1.38008    0.42840   -0.05035
 23 O     0.00000    0.03962   -0.05059
 24 O     0.00000    0.12510   -0.17314
 25 O     0.08910   -0.07654    0.09790
 26 O    -0.08910   -0.07654    0.09790
 27 O     0.00000   -0.04030    0.18223
 28 O    -0.08505   -0.11132   -0.07329
 29 O     0.08505   -0.11132   -0.07329
 30 O     0.00000    0.63286    1.69837
 31 O    -0.00000    0.40267    1.00747
 32 O     0.44310    0.02716   -0.69434
 33 O    -0.44310    0.02716   -0.69434
 34 O     0.00000   -0.02662   -0.03614
 35 O     0.00000    0.37804   -0.55456
 36 O    -0.07320   -0.91178   -0.04649
 37 O     0.07320   -0.91178   -0.04649
 38 O     0.00000    0.10135    0.07336
 39 O     0.00000   -0.00604    0.14122
 40 O    -0.10248   -0.01222    0.05686
 41 O     0.10248   -0.01222    0.05686
 42 O     0.00000   -0.03387    0.03830
 43 O    -0.14646    0.21711    0.24295
 44 O     0.14646    0.21711    0.24295
 45 O     0.00000    0.06199    1.33041
 46 O     0.00000   -0.51320    0.81879
 47 O     0.00000    0.51896    0.80742
 48 Pt    0.00000    0.31689   -0.53945
 49 Ir    0.00000   -0.10878   -0.83381
 50 Rh    0.00000    0.00884    0.25384
 51 Ir    0.00000   -0.22359    0.05083
 52 Pd    0.00000   -0.01437    0.06422
 53 Ru    0.00000   -0.03353    0.07988
 54 Pt    0.00000   -0.29651    0.04967
 55 Ru    0.00000   -0.04696   -0.11084
 56 Rh    0.00000    0.07485    1.41212
 57 Pt    0.00000    0.11856   -0.83933
 58 Ir    0.00000   -0.74776   -0.08483
 59 Pt    0.00000    0.12898    0.31144
 60 Ru    0.00000   -0.07376   -0.20122
 61 Ru    0.00000   -0.06454   -0.07083
 62 Rh    0.00000    0.05178   -0.00331
 63 Ru    0.00000    0.20968   -0.01392
 64 Pt    0.00000   -0.40262   -0.21383
 65 Ir    0.00000    0.06611   -1.03037
 66 Os    0.00000    0.68042   -0.39249
 67 Ru    0.00000    0.28652   -0.03175
 68 Pd    0.00000    0.02772    0.10013
 69 Ru    0.00000    0.04132   -0.08685
 70 Pd    0.00000    0.00853    0.01249
 71 Ir    0.00000   -0.35369    0.03344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.018123   16.500779    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.016059   19.924279    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.018288   18.901443    ( 0.0000,  0.0000,  0.0000)
  10 O      1.317094    1.699758   17.807414    ( 0.0000,  0.0000,  0.0000)
  11 O      5.193423    1.699758   17.807414    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.042782   22.363601    ( 0.0000,  0.0000,  0.0000)
  13 O      4.531116    1.591599   21.144705    ( 0.0000,  0.0000,  0.0000)
  14 O      1.979402    1.591599   21.144705    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.178873   16.476474    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.179016   19.821613    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.194113   18.974490    ( 0.0000,  0.0000,  0.0000)
  25 O      1.321394    4.672162   17.806907    ( 0.0000,  0.0000,  0.0000)
  26 O      5.189123    4.672162   17.806907    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.179876   22.250784    ( 0.0000,  0.0000,  0.0000)
  28 O      4.557492    4.745830   21.155910    ( 0.0000,  0.0000,  0.0000)
  29 O      1.953026    4.745830   21.155910    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.351241   16.418444    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.364839   19.920154    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.356824   18.881398    ( 0.0000,  0.0000,  0.0000)
  40 O      1.357591    7.964317   17.776251    ( 0.0000,  0.0000,  0.0000)
  41 O      5.152926    7.964317   17.776251    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.339324   22.356456    ( 0.0000,  0.0000,  0.0000)
  43 O      4.534362    7.984476   21.324371    ( 0.0000,  0.0000,  0.0000)
  44 O      1.976156    7.984476   21.324371    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.021974   17.853326    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592537   17.759504    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.009619   21.081957    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.572737   21.194649    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.189888   17.861340    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.778285   17.749619    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.186814   20.959593    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.816071   21.196305    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.350291   17.845342    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.964810   17.729117    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.368068   21.048664    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.965976   21.158072    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:36:24  -2.09         -439.173337           
iter:   2  11:36:30  -0.86  -1.69  -755.629487           
iter:   3  11:36:35  -1.29  -0.90  -439.051686           
iter:   4  11:36:41  -1.98  -1.73  -433.784600           
iter:   5  11:36:46  -2.80  -2.14  -433.160035           
iter:   6  11:36:52  -3.26  -2.50  -433.083765           
iter:   7  11:36:58  -3.66  -2.62  -433.080255           
iter:   8  11:37:03  -4.01  -2.59  -433.169544           
iter:   9  11:37:09  -4.39  -2.48  -433.125360           
iter:  10  11:37:14  -5.04  -2.53  -433.059004           
iter:  11  11:37:20  -4.85  -2.68  -433.048031           
iter:  12  11:37:25  -4.64  -2.74  -433.073147           
iter:  13  11:37:31  -4.87  -2.66  -433.033652           
iter:  14  11:37:36  -4.78  -2.85  -433.011190           
iter:  15  11:37:42  -5.48  -3.23  -433.008614           
iter:  16  11:37:48  -5.80  -3.39  -433.008882           
iter:  17  11:37:53  -5.98  -3.41  -433.007762           
iter:  18  11:37:59  -6.12  -3.57  -433.007137           
iter:  19  11:38:04  -6.27  -3.64  -433.010462           
iter:  20  11:38:10  -6.49  -3.37  -433.007735           
iter:  21  11:38:15  -6.44  -3.71  -433.007126           
iter:  22  11:38:21  -6.80  -3.69  -433.007313           
iter:  23  11:38:27  -6.71  -3.89  -433.007260           
iter:  24  11:38:32  -6.98  -3.77  -433.007175           
iter:  25  11:38:38  -6.70  -3.81  -433.007594           
iter:  26  11:38:43  -7.31  -4.16  -433.007444           
iter:  27  11:38:49  -7.68  -4.29  -433.007486           

Converged after 27 iterations.

Dipole moment: (0.000000, -9.308877, 0.046053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +27.971394
Potential:     -126.730282
External:        +0.000000
XC:            -328.790670
Entropy (-ST):   -0.455725
Local:           -5.230065
--------------------------
Free energy:   -433.235348
Extrapolated:  -433.007486

Dipole-layer corrected work functions: 6.339591, 6.205562 eV

 Band  Eigenvalues  Occupancy
    0    -74.94518    2.00000
    1    -74.91255    2.00000
    2    -74.90134    2.00000
    3    -74.77089    2.00000
    4    -74.70905    2.00000
    5    -74.68557    2.00000
    6    -74.44894    2.00000
    7    -55.19015    2.00000
    8    -55.15161    2.00000
    9    -55.11228    2.00000
   10    -55.06793    2.00000
   11    -54.99124    2.00000
   12    -54.91678    2.00000
   13    -54.86859    2.00000
   14    -54.76697    2.00000
   15    -54.64726    2.00000
   16    -54.58156    2.00000
   17    -54.42665    2.00000
   18    -54.38938    2.00000
   19    -54.37674    2.00000
   20    -54.12333    2.00000
   21    -53.73876    2.00000
   22    -52.21567    2.00000
   23    -52.19565    2.00000
   24    -52.18105    2.00000
   25    -52.16595    2.00000
   26    -52.05276    2.00000
   27    -52.01733    2.00000
   28    -51.75041    2.00000
   29    -51.58084    2.00000
   30    -51.38992    2.00000
   31    -51.31962    2.00000
   32    -51.27124    2.00000
   33    -51.26307    2.00000
   34    -51.21333    2.00000
   35    -51.13938    2.00000
   36    -51.10595    2.00000
   37    -51.09366    2.00000
   38    -51.06572    2.00000
   39    -51.06175    2.00000
   40    -51.04815    2.00000
   41    -50.97541    2.00000
   42    -50.97023    2.00000
   43    -50.87587    2.00000
   44    -50.84361    2.00000
   45    -50.79836    2.00000
   46    -48.26387    2.00000
   47    -48.24642    2.00000
   48    -48.11790    2.00000
   49    -48.09129    2.00000
   50    -48.04194    2.00000
   51    -47.97708    2.00000
   52    -47.96467    2.00000
   53    -47.96250    2.00000
   54    -47.79431    2.00000
   55    -47.78698    2.00000
   56    -47.46988    2.00000
   57    -47.39506    2.00000
   58    -45.20389    2.00000
   59    -45.06630    2.00000
   60    -45.01408    2.00000
   61    -44.99373    2.00000
   62    -44.95521    2.00000
   63    -44.90300    2.00000
   64    -44.86654    2.00000
   65    -44.85057    2.00000
   66    -44.81118    2.00000
   67    -44.79543    2.00000
   68    -44.79204    2.00000
   69    -44.73666    2.00000
   70    -44.67517    2.00000
   71    -44.64127    2.00000
   72    -44.61718    2.00000
   73    -44.61118    2.00000
   74    -44.60663    2.00000
   75    -44.55462    2.00000
   76    -44.55207    2.00000
   77    -44.36160    2.00000
   78    -44.35332    2.00000
   79    -20.95302    2.00000
   80    -20.69188    2.00000
   81    -20.53446    2.00000
   82    -20.42148    2.00000
   83    -20.35673    2.00000
   84    -20.30025    2.00000
   85    -20.25778    2.00000
   86    -20.19376    2.00000
   87    -20.12503    2.00000
   88    -20.09611    2.00000
   89    -20.06232    2.00000
   90    -20.00507    2.00000
   91    -20.00385    2.00000
   92    -19.93714    2.00000
   93    -19.92795    2.00000
   94    -19.87392    2.00000
   95    -19.84033    2.00000
   96    -19.82428    2.00000
   97    -19.78877    2.00000
   98    -19.76078    2.00000
   99    -19.73967    2.00000
  100    -19.69018    2.00000
  101    -19.66707    2.00000
  102    -19.63995    2.00000
  103    -19.63671    2.00000
  104    -19.59274    2.00000
  105    -19.55983    2.00000
  106    -19.54116    2.00000
  107    -19.52524    2.00000
  108    -19.47466    2.00000
  109    -19.42415    2.00000
  110    -19.42042    2.00000
  111    -19.37731    2.00000
  112    -19.35596    2.00000
  113    -19.34262    2.00000
  114    -19.33456    2.00000
  115    -19.28448    2.00000
  116    -19.27071    2.00000
  117    -19.17912    2.00000
  118    -19.14250    2.00000
  119    -19.13093    2.00000
  120    -19.06540    2.00000
  121    -18.77611    2.00000
  122    -18.69449    2.00000
  123    -18.52468    2.00000
  124    -18.40200    2.00000
  125    -18.34175    2.00000
  126    -18.31057    2.00000
  127     -9.25746    2.00000
  128     -9.21678    2.00000
  129     -8.89159    2.00000
  130     -8.82102    2.00000
  131     -8.78817    2.00000
  132     -8.61627    2.00000
  133     -8.58047    2.00000
  134     -8.54952    2.00000
  135     -8.44715    2.00000
  136     -8.33378    2.00000
  137     -8.31697    2.00000
  138     -8.25607    2.00000
  139     -8.16715    2.00000
  140     -8.11642    2.00000
  141     -8.08503    2.00000
  142     -8.05793    2.00000
  143     -8.05007    2.00000
  144     -8.03330    2.00000
  145     -7.98091    2.00000
  146     -7.95611    2.00000
  147     -7.90100    2.00000
  148     -7.86740    2.00000
  149     -7.81724    2.00000
  150     -7.79100    2.00000
  151     -7.77818    2.00000
  152     -7.75185    2.00000
  153     -7.72789    2.00000
  154     -7.68489    2.00000
  155     -7.64993    2.00000
  156     -7.61729    2.00000
  157     -7.55481    2.00000
  158     -7.53412    2.00000
  159     -7.52826    2.00000
  160     -7.47308    2.00000
  161     -7.44760    2.00000
  162     -7.40514    2.00000
  163     -7.38373    2.00000
  164     -7.34485    2.00000
  165     -7.30594    2.00000
  166     -7.28874    2.00000
  167     -7.22166    2.00000
  168     -7.13718    2.00000
  169     -7.10845    2.00000
  170     -7.08351    2.00000
  171     -7.05681    2.00000
  172     -7.03530    2.00000
  173     -6.98961    2.00000
  174     -6.93449    2.00000
  175     -6.87756    2.00000
  176     -6.80726    2.00000
  177     -6.76268    2.00000
  178     -6.74878    2.00000
  179     -6.70575    2.00000
  180     -6.66613    2.00000
  181     -6.64528    2.00000
  182     -6.57377    2.00000
  183     -6.52533    2.00000
  184     -6.44482    2.00000
  185     -6.41934    2.00000
  186     -6.32164    2.00000
  187     -6.26677    2.00000
  188     -6.24023    2.00000
  189     -6.20254    2.00000
  190     -6.15458    2.00000
  191     -6.09915    2.00000
  192     -6.05051    2.00000
  193     -6.04303    2.00000
  194     -6.00103    2.00000
  195     -5.95053    2.00000
  196     -5.92171    2.00000
  197     -5.88939    2.00000
  198     -5.86063    2.00000
  199     -5.82657    2.00000
  200     -5.79139    2.00000
  201     -5.73529    2.00000
  202     -5.69393    2.00000
  203     -5.68641    2.00000
  204     -5.64725    2.00000
  205     -5.60652    2.00000
  206     -5.56974    2.00000
  207     -5.55569    2.00000
  208     -5.53042    2.00000
  209     -5.50657    2.00000
  210     -5.47141    2.00000
  211     -5.44681    2.00000
  212     -5.41890    2.00000
  213     -5.40032    2.00000
  214     -5.36896    2.00000
  215     -5.35245    2.00000
  216     -5.29842    2.00000
  217     -5.26481    2.00000
  218     -5.25729    2.00000
  219     -5.21758    2.00000
  220     -5.19447    2.00000
  221     -5.16992    2.00000
  222     -5.13786    2.00000
  223     -5.08392    2.00000
  224     -5.06139    2.00000
  225     -5.01777    2.00000
  226     -4.99365    2.00000
  227     -4.97932    2.00000
  228     -4.94651    2.00000
  229     -4.92073    2.00000
  230     -4.86674    2.00000
  231     -4.83748    2.00000
  232     -4.80564    2.00000
  233     -4.75259    2.00000
  234     -4.70264    2.00000
  235     -4.67813    2.00000
  236     -4.62918    2.00000
  237     -4.59864    2.00000
  238     -4.56896    2.00000
  239     -4.46226    2.00000
  240     -4.43633    2.00000
  241     -4.36686    2.00000
  242     -4.35381    2.00000
  243     -4.32541    2.00000
  244     -4.27590    2.00000
  245     -4.25176    2.00000
  246     -4.18152    2.00000
  247     -4.15163    2.00000
  248     -4.12499    2.00000
  249     -4.09378    2.00000
  250     -4.05522    2.00000
  251     -4.00177    2.00000
  252     -3.97359    2.00000
  253     -3.96949    2.00000
  254     -3.91795    2.00000
  255     -3.89507    2.00000
  256     -3.80170    2.00000
  257     -3.75568    2.00000
  258     -3.71253    2.00000
  259     -3.65057    2.00000
  260     -3.62114    2.00000
  261     -3.59116    2.00000
  262     -3.55545    2.00000
  263     -3.47172    2.00000
  264     -3.43350    2.00000
  265     -3.41260    2.00000
  266     -3.34321    2.00000
  267     -3.30692    2.00000
  268     -3.26926    2.00000
  269     -3.24899    2.00000
  270     -3.20033    2.00000
  271     -3.15454    2.00000
  272     -3.12243    2.00000
  273     -3.06541    2.00000
  274     -3.04999    2.00000
  275     -3.02833    2.00000
  276     -2.98054    2.00000
  277     -2.95100    2.00000
  278     -2.92805    2.00000
  279     -2.86760    2.00000
  280     -2.82152    2.00000
  281     -2.78148    2.00000
  282     -2.72282    2.00000
  283     -2.68359    2.00000
  284     -2.65372    2.00000
  285     -2.61622    2.00000
  286     -2.57578    2.00000
  287     -2.55008    2.00000
  288     -2.53771    2.00000
  289     -2.49886    2.00000
  290     -2.47055    2.00000
  291     -2.38144    2.00000
  292     -2.35408    2.00000
  293     -2.30044    2.00000
  294     -2.28775    2.00000
  295     -2.25880    2.00000
  296     -2.23862    2.00000
  297     -2.21428    2.00000
  298     -2.19298    2.00000
  299     -2.18239    2.00000
  300     -2.15156    2.00000
  301     -2.09903    2.00000
  302     -2.09234    2.00000
  303     -2.00386    2.00000
  304     -1.96897    2.00000
  305     -1.94686    2.00000
  306     -1.92656    2.00000
  307     -1.88905    2.00000
  308     -1.83388    2.00000
  309     -1.81052    2.00000
  310     -1.78071    2.00000
  311     -1.74952    2.00000
  312     -1.64817    2.00000
  313     -1.62256    2.00000
  314     -1.58405    2.00000
  315     -1.52609    2.00000
  316     -1.48929    2.00000
  317     -1.47581    2.00000
  318     -1.45474    1.99999
  319     -1.35602    1.99995
  320     -1.32657    1.99990
  321     -1.22842    1.99930
  322     -1.19744    1.99870
  323     -1.12955    1.99494
  324     -1.08089    1.98667
  325     -1.05332    1.97697
  326     -1.00696    1.94279
  327     -0.97030    1.88449
  328     -0.91184    1.67036
  329     -0.87835    1.44349
  330     -0.83168    1.00980
  331     -0.81906    0.88416
  332     -0.79074    0.62041
  333     -0.74867    0.32480
  334     -0.69532    0.12506
  335     -0.66051    0.06436
  336     -0.61044    0.02414
  337     -0.59808    0.01890
  338     -0.58021    0.01326
  339     -0.55636    0.00825
  340     -0.54624    0.00674
  341     -0.48072    0.00182
  342     -0.40861    0.00043
  343     -0.36035    0.00016
  344     -0.33178    0.00009
  345     -0.31185    0.00006
  346     -0.24640    0.00002
  347     -0.16572    0.00000
  348     -0.11178    0.00000
  349     -0.07702    0.00000
  350     -0.05512    0.00000
  351     -0.00016    0.00000
  352      0.06178    0.00000
  353      0.14360    0.00000
  354      0.21016    0.00000
  355      0.41729    0.00000
  356      0.66869    0.00000
  357      0.68527    0.00000
  358      0.72054    0.00000
  359      0.85364    0.00000
  360      1.09155    0.00000
  361      1.14488    0.00000
  362      1.39723    0.00000
  363      1.50346    0.00000
  364      1.62263    0.00000
  365      1.63269    0.00000
  366      1.72708    0.00000
  367      1.78227    0.00000
  368      1.87317    0.00000
  369      1.92503    0.00000
  370      2.08054    0.00000
  371      2.15481    0.00000
  372      2.20098    0.00000
  373      2.30000    0.00000
  374      2.40530    0.00000
  375      2.47513    0.00000
  376      2.51793    0.00000
  377      2.57240    0.00000
  378      2.66953    0.00000
  379      2.79514    0.00000
  380      2.84563    0.00000
  381      2.86908    0.00000
  382      2.97600    0.00000
  383      3.00878    0.00000
  384      3.07942    0.00000
  385      3.20116    0.00000
  386      3.23429    0.00000
  387      3.33473    0.00000
  388      3.50431    0.00000
  389      3.61348    0.00000
  390      3.81993    0.00000
  391      4.11874    0.00000
  392      4.23932    0.00000
  393      4.76036    0.00000
  394      5.13430    0.00000
  395      5.25189    0.00000
  396      5.55524    0.00000
  397      5.58719    0.00000
  398      5.93966    0.00000
  399      6.05648    0.00000
  400      6.19438    0.00000
  401      6.29817    0.00000

Fermi level: -0.83070

Gap: 0.013 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15965    2.64461
  1 O     0.00000   -0.07425   -1.14189
  2 O     0.45809   -0.02360   -0.66431
  3 O    -0.45809   -0.02360   -0.66431
  4 O     0.00000    0.05887    0.38438
  5 O     0.00000    0.13862   -0.81756
  6 O     0.38100    0.48529   -0.00739
  7 O    -0.38100    0.48529   -0.00739
  8 O     0.00000   -0.01446    0.15659
  9 O     0.00000   -0.04329    0.17249
 10 O     0.07859   -0.02754    0.05728
 11 O    -0.07859   -0.02754    0.05728
 12 O     0.00000    0.13792   -0.08920
 13 O    -0.04689    0.03963   -0.08331
 14 O     0.04689    0.03963   -0.08331
 15 O     0.00000   -0.58075    0.03996
 16 O     0.00000   -0.47447    0.17491
 17 O    -0.70981    0.01787   -0.75448
 18 O     0.70981    0.01787   -0.75448
 19 O     0.00000   -0.02828   -0.11355
 20 O     0.00000   -0.61440    0.48569
 21 O    -1.38050    0.42644   -0.04343
 22 O     1.38050    0.42644   -0.04343
 23 O     0.00000   -0.04894   -0.04047
 24 O     0.00000   -0.02317   -0.02761
 25 O    -0.00059    0.08500   -0.00308
 26 O     0.00059    0.08500   -0.00308
 27 O     0.00000   -0.06207   -0.09780
 28 O    -0.11146   -0.01573   -0.11709
 29 O     0.11146   -0.01573   -0.11709
 30 O     0.00000    0.61548    1.69901
 31 O    -0.00000    0.39957    0.99140
 32 O     0.44639    0.02726   -0.70159
 33 O    -0.44639    0.02726   -0.70159
 34 O     0.00000   -0.01484    0.13391
 35 O     0.00000    0.40902   -0.40690
 36 O    -0.05905   -0.90913   -0.04383
 37 O     0.05905   -0.90913   -0.04383
 38 O     0.00000    0.08189    0.25704
 39 O     0.00000   -0.00283    0.02202
 40 O     0.07663   -0.05276    0.05807
 41 O    -0.07663   -0.05276    0.05807
 42 O     0.00000   -0.11671    0.01620
 43 O     0.03961   -0.08282    0.00321
 44 O    -0.03961   -0.08282    0.00321
 45 O     0.00000    0.06529    1.32934
 46 O     0.00000   -0.51411    0.82294
 47 O     0.00000    0.51708    0.80850
 48 Pt    0.00000    0.31574   -0.54496
 49 Ir    0.00000   -0.11994   -0.84754
 50 Rh    0.00000    0.04365    0.09266
 51 Ir    0.00000   -0.28982    0.05314
 52 Pd    0.00000    0.30691   -0.10511
 53 Ru    0.00000    0.01195   -0.29871
 54 Pt    0.00000    0.18222    0.11449
 55 Ru    0.00000   -0.05811    0.05415
 56 Rh    0.00000    0.07693    1.41826
 57 Pt    0.00000    0.12631   -0.84600
 58 Ir    0.00000   -0.77622    0.02275
 59 Pt    0.00000    0.18486    0.31148
 60 Ru    0.00000    0.04411    0.15187
 61 Ru    0.00000   -0.09197    0.11376
 62 Rh    0.00000    0.02297    0.08403
 63 Ru    0.00000   -0.04474   -0.01029
 64 Pt    0.00000   -0.40177   -0.21961
 65 Ir    0.00000    0.07257   -1.04125
 66 Os    0.00000    0.68534   -0.53764
 67 Ru    0.00000    0.28178   -0.01314
 68 Pd    0.00000   -0.32140   -0.17248
 69 Ru    0.00000    0.17328   -0.05590
 70 Pd    0.00000   -0.13471    0.25738
 71 Ir   -0.00000    0.17583   -0.02633

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.017628   16.507239    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.020284   19.918346    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.018666   18.898536    ( 0.0000,  0.0000,  0.0000)
  10 O      1.317445    1.697242   17.806404    ( 0.0000,  0.0000,  0.0000)
  11 O      5.193072    1.697242   17.806404    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.039992   22.354171    ( 0.0000,  0.0000,  0.0000)
  13 O      4.529990    1.591878   21.148143    ( 0.0000,  0.0000,  0.0000)
  14 O      1.980528    1.591878   21.148143    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.179237   16.473565    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.176218   19.821028    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.191958   18.978040    ( 0.0000,  0.0000,  0.0000)
  25 O      1.319535    4.674215   17.804105    ( 0.0000,  0.0000,  0.0000)
  26 O      5.190982    4.674215   17.804105    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.179641   22.241317    ( 0.0000,  0.0000,  0.0000)
  28 O      4.556401    4.747967   21.157302    ( 0.0000,  0.0000,  0.0000)
  29 O      1.954117    4.747967   21.157302    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.351272   16.420722    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.361538   19.916615    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355886   18.879210    ( 0.0000,  0.0000,  0.0000)
  40 O      1.359033    7.962988   17.773288    ( 0.0000,  0.0000,  0.0000)
  41 O      5.151485    7.962988   17.773288    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.341341   22.349202    ( 0.0000,  0.0000,  0.0000)
  43 O      4.538291    7.980780   21.302708    ( 0.0000,  0.0000,  0.0000)
  44 O      1.972226    7.980780   21.302708    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.024851   17.847306    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592974   17.755006    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.004873   21.083691    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.571784   21.192486    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.190440   17.865184    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.777635   17.752622    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187339   20.963928    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.814402   21.191905    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.346011   17.839012    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.965606   17.731757    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.364039   21.058747    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.969121   21.148697    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:38:58  -3.07         -434.131423           
iter:   2  11:39:03  -1.74  -2.06  -510.966687           
iter:   3  11:39:09  -2.16  -1.20  -434.866167           
iter:   4  11:39:14  -2.90  -1.98  -433.091563           
iter:   5  11:39:20  -4.08  -2.71  -433.029864           
iter:   6  11:39:26  -4.89  -3.01  -433.023592           
iter:   7  11:39:31  -4.80  -3.12  -433.022380           
iter:   8  11:39:37  -5.13  -3.13  -433.025805           
iter:   9  11:39:42  -5.70  -2.92  -433.014272           
iter:  10  11:39:48  -5.74  -3.29  -433.013429           
iter:  11  11:39:53  -5.98  -3.40  -433.012819           
iter:  12  11:39:59  -5.99  -3.36  -433.012186           
iter:  13  11:40:05  -6.09  -3.50  -433.011989           
iter:  14  11:40:10  -6.13  -3.69  -433.011867           
iter:  15  11:40:16  -5.95  -3.61  -433.013920           
iter:  16  11:40:21  -6.61  -3.64  -433.011973           
iter:  17  11:40:27  -7.06  -3.93  -433.012098           
iter:  18  11:40:33  -7.44  -4.02  -433.012121           

Converged after 18 iterations.

Dipole moment: (0.000000, -9.857001, 0.047827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +28.579569
Potential:     -127.125990
External:        +0.000000
XC:            -328.994756
Entropy (-ST):   -0.458933
Local:           -5.241477
--------------------------
Free energy:   -433.241587
Extrapolated:  -433.012121

Dipole-layer corrected work functions: 6.324045, 6.184853 eV

 Band  Eigenvalues  Occupancy
    0    -74.94151    2.00000
    1    -74.91281    2.00000
    2    -74.90765    2.00000
    3    -74.76183    2.00000
    4    -74.69950    2.00000
    5    -74.66970    2.00000
    6    -74.43812    2.00000
    7    -55.17965    2.00000
    8    -55.14043    2.00000
    9    -55.10098    2.00000
   10    -55.05537    2.00000
   11    -54.98026    2.00000
   12    -54.90505    2.00000
   13    -54.85718    2.00000
   14    -54.75554    2.00000
   15    -54.63570    2.00000
   16    -54.57022    2.00000
   17    -54.41456    2.00000
   18    -54.38685    2.00000
   19    -54.36524    2.00000
   20    -54.11853    2.00000
   21    -53.72521    2.00000
   22    -52.21664    2.00000
   23    -52.19524    2.00000
   24    -52.18585    2.00000
   25    -52.16932    2.00000
   26    -52.05043    2.00000
   27    -52.02150    2.00000
   28    -51.76513    2.00000
   29    -51.59473    2.00000
   30    -51.37777    2.00000
   31    -51.30829    2.00000
   32    -51.29340    2.00000
   33    -51.25999    2.00000
   34    -51.20788    2.00000
   35    -51.12848    2.00000
   36    -51.11773    2.00000
   37    -51.08251    2.00000
   38    -51.05876    2.00000
   39    -51.05084    2.00000
   40    -51.03744    2.00000
   41    -50.96558    2.00000
   42    -50.96295    2.00000
   43    -50.86824    2.00000
   44    -50.86588    2.00000
   45    -50.78934    2.00000
   46    -48.24530    2.00000
   47    -48.23123    2.00000
   48    -48.10661    2.00000
   49    -48.07465    2.00000
   50    -48.04193    2.00000
   51    -47.96393    2.00000
   52    -47.95508    2.00000
   53    -47.95144    2.00000
   54    -47.78665    2.00000
   55    -47.77547    2.00000
   56    -47.45880    2.00000
   57    -47.38460    2.00000
   58    -45.20704    2.00000
   59    -45.05980    2.00000
   60    -45.00534    2.00000
   61    -44.98783    2.00000
   62    -44.93949    2.00000
   63    -44.90733    2.00000
   64    -44.85706    2.00000
   65    -44.85051    2.00000
   66    -44.80918    2.00000
   67    -44.80259    2.00000
   68    -44.79607    2.00000
   69    -44.73924    2.00000
   70    -44.67256    2.00000
   71    -44.62946    2.00000
   72    -44.60899    2.00000
   73    -44.60458    2.00000
   74    -44.59548    2.00000
   75    -44.54370    2.00000
   76    -44.53394    2.00000
   77    -44.35170    2.00000
   78    -44.34317    2.00000
   79    -20.94136    2.00000
   80    -20.68040    2.00000
   81    -20.52128    2.00000
   82    -20.41171    2.00000
   83    -20.34935    2.00000
   84    -20.28962    2.00000
   85    -20.24773    2.00000
   86    -20.19403    2.00000
   87    -20.11513    2.00000
   88    -20.08568    2.00000
   89    -20.05193    2.00000
   90    -19.99734    2.00000
   91    -19.99379    2.00000
   92    -19.92935    2.00000
   93    -19.92194    2.00000
   94    -19.87884    2.00000
   95    -19.83017    2.00000
   96    -19.81391    2.00000
   97    -19.78068    2.00000
   98    -19.75157    2.00000
   99    -19.73161    2.00000
  100    -19.68804    2.00000
  101    -19.65869    2.00000
  102    -19.64273    2.00000
  103    -19.62680    2.00000
  104    -19.58324    2.00000
  105    -19.55357    2.00000
  106    -19.52969    2.00000
  107    -19.51491    2.00000
  108    -19.46922    2.00000
  109    -19.42345    2.00000
  110    -19.41245    2.00000
  111    -19.37612    2.00000
  112    -19.35001    2.00000
  113    -19.33869    2.00000
  114    -19.33385    2.00000
  115    -19.29105    2.00000
  116    -19.27066    2.00000
  117    -19.17614    2.00000
  118    -19.14116    2.00000
  119    -19.11816    2.00000
  120    -19.08140    2.00000
  121    -18.78821    2.00000
  122    -18.69993    2.00000
  123    -18.53528    2.00000
  124    -18.39044    2.00000
  125    -18.33059    2.00000
  126    -18.29950    2.00000
  127     -9.24623    2.00000
  128     -9.20581    2.00000
  129     -8.87743    2.00000
  130     -8.81277    2.00000
  131     -8.77704    2.00000
  132     -8.60578    2.00000
  133     -8.59090    2.00000
  134     -8.54134    2.00000
  135     -8.43614    2.00000
  136     -8.32529    2.00000
  137     -8.31037    2.00000
  138     -8.24502    2.00000
  139     -8.15558    2.00000
  140     -8.10545    2.00000
  141     -8.07915    2.00000
  142     -8.06260    2.00000
  143     -8.04572    2.00000
  144     -8.02690    2.00000
  145     -7.97098    2.00000
  146     -7.94543    2.00000
  147     -7.89022    2.00000
  148     -7.85673    2.00000
  149     -7.81112    2.00000
  150     -7.79032    2.00000
  151     -7.77732    2.00000
  152     -7.74567    2.00000
  153     -7.72210    2.00000
  154     -7.67561    2.00000
  155     -7.64452    2.00000
  156     -7.61061    2.00000
  157     -7.54636    2.00000
  158     -7.53594    2.00000
  159     -7.52853    2.00000
  160     -7.47051    2.00000
  161     -7.43767    2.00000
  162     -7.41614    2.00000
  163     -7.37956    2.00000
  164     -7.33688    2.00000
  165     -7.31447    2.00000
  166     -7.28211    2.00000
  167     -7.21677    2.00000
  168     -7.14079    2.00000
  169     -7.11111    2.00000
  170     -7.09513    2.00000
  171     -7.05254    2.00000
  172     -7.03230    2.00000
  173     -6.98504    2.00000
  174     -6.92431    2.00000
  175     -6.86888    2.00000
  176     -6.79870    2.00000
  177     -6.75528    2.00000
  178     -6.74027    2.00000
  179     -6.69789    2.00000
  180     -6.65645    2.00000
  181     -6.63574    2.00000
  182     -6.56636    2.00000
  183     -6.51879    2.00000
  184     -6.43838    2.00000
  185     -6.41851    2.00000
  186     -6.31930    2.00000
  187     -6.26097    2.00000
  188     -6.23602    2.00000
  189     -6.19503    2.00000
  190     -6.15129    2.00000
  191     -6.09208    2.00000
  192     -6.04886    2.00000
  193     -6.04109    2.00000
  194     -5.99241    2.00000
  195     -5.94872    2.00000
  196     -5.91672    2.00000
  197     -5.88439    2.00000
  198     -5.85353    2.00000
  199     -5.82327    2.00000
  200     -5.78334    2.00000
  201     -5.72838    2.00000
  202     -5.68543    2.00000
  203     -5.68063    2.00000
  204     -5.64133    2.00000
  205     -5.59509    2.00000
  206     -5.56867    2.00000
  207     -5.55054    2.00000
  208     -5.52171    2.00000
  209     -5.50253    2.00000
  210     -5.46422    2.00000
  211     -5.43936    2.00000
  212     -5.40888    2.00000
  213     -5.39235    2.00000
  214     -5.36277    2.00000
  215     -5.34848    2.00000
  216     -5.29241    2.00000
  217     -5.25531    2.00000
  218     -5.24820    2.00000
  219     -5.21411    2.00000
  220     -5.18494    2.00000
  221     -5.16470    2.00000
  222     -5.12873    2.00000
  223     -5.07746    2.00000
  224     -5.05302    2.00000
  225     -5.01363    2.00000
  226     -4.98860    2.00000
  227     -4.97440    2.00000
  228     -4.94368    2.00000
  229     -4.91948    2.00000
  230     -4.86190    2.00000
  231     -4.83206    2.00000
  232     -4.79976    2.00000
  233     -4.74832    2.00000
  234     -4.69676    2.00000
  235     -4.67819    2.00000
  236     -4.62608    2.00000
  237     -4.59168    2.00000
  238     -4.56382    2.00000
  239     -4.45459    2.00000
  240     -4.42728    2.00000
  241     -4.36483    2.00000
  242     -4.34805    2.00000
  243     -4.31816    2.00000
  244     -4.27694    2.00000
  245     -4.24654    2.00000
  246     -4.17587    2.00000
  247     -4.14747    2.00000
  248     -4.11927    2.00000
  249     -4.08842    2.00000
  250     -4.05086    2.00000
  251     -4.00394    2.00000
  252     -3.96990    2.00000
  253     -3.96633    2.00000
  254     -3.90963    2.00000
  255     -3.89205    2.00000
  256     -3.79362    2.00000
  257     -3.75577    2.00000
  258     -3.70681    2.00000
  259     -3.64583    2.00000
  260     -3.61452    2.00000
  261     -3.58371    2.00000
  262     -3.55024    2.00000
  263     -3.46725    2.00000
  264     -3.42700    2.00000
  265     -3.40919    2.00000
  266     -3.33623    2.00000
  267     -3.30200    2.00000
  268     -3.26449    2.00000
  269     -3.24190    2.00000
  270     -3.19125    2.00000
  271     -3.14613    2.00000
  272     -3.11470    2.00000
  273     -3.05676    2.00000
  274     -3.04285    2.00000
  275     -3.02354    2.00000
  276     -2.97229    2.00000
  277     -2.94334    2.00000
  278     -2.91961    2.00000
  279     -2.85955    2.00000
  280     -2.81259    2.00000
  281     -2.77556    2.00000
  282     -2.72631    2.00000
  283     -2.67972    2.00000
  284     -2.65427    2.00000
  285     -2.60811    2.00000
  286     -2.56802    2.00000
  287     -2.54786    2.00000
  288     -2.53173    2.00000
  289     -2.48925    2.00000
  290     -2.46319    2.00000
  291     -2.37232    2.00000
  292     -2.34492    2.00000
  293     -2.29385    2.00000
  294     -2.28345    2.00000
  295     -2.25037    2.00000
  296     -2.22842    2.00000
  297     -2.20509    2.00000
  298     -2.18932    2.00000
  299     -2.17664    2.00000
  300     -2.14290    2.00000
  301     -2.09078    2.00000
  302     -2.08788    2.00000
  303     -1.99441    2.00000
  304     -1.96392    2.00000
  305     -1.94472    2.00000
  306     -1.92764    2.00000
  307     -1.88347    2.00000
  308     -1.83188    2.00000
  309     -1.81185    2.00000
  310     -1.77818    2.00000
  311     -1.74587    2.00000
  312     -1.63984    2.00000
  313     -1.61458    2.00000
  314     -1.57507    2.00000
  315     -1.51793    2.00000
  316     -1.48348    2.00000
  317     -1.46875    2.00000
  318     -1.44621    1.99999
  319     -1.34588    1.99995
  320     -1.31745    1.99990
  321     -1.22152    1.99935
  322     -1.19530    1.99890
  323     -1.11972    1.99502
  324     -1.07330    1.98744
  325     -1.04308    1.97713
  326     -0.99651    1.94298
  327     -0.95838    1.88160
  328     -0.89973    1.66205
  329     -0.86788    1.44457
  330     -0.82120    1.01108
  331     -0.80846    0.88427
  332     -0.77892    0.61011
  333     -0.73921    0.33110
  334     -0.68494    0.12559
  335     -0.65199    0.06701
  336     -0.60566    0.02708
  337     -0.59104    0.02028
  338     -0.57616    0.01510
  339     -0.55222    0.00938
  340     -0.54038    0.00741
  341     -0.47166    0.00188
  342     -0.40254    0.00047
  343     -0.35363    0.00018
  344     -0.32601    0.00010
  345     -0.30268    0.00006
  346     -0.24106    0.00002
  347     -0.16258    0.00000
  348     -0.10296    0.00000
  349     -0.07027    0.00000
  350     -0.05475    0.00000
  351      0.00891    0.00000
  352      0.06988    0.00000
  353      0.15107    0.00000
  354      0.22038    0.00000
  355      0.42878    0.00000
  356      0.67730    0.00000
  357      0.69554    0.00000
  358      0.72402    0.00000
  359      0.86501    0.00000
  360      1.10123    0.00000
  361      1.15337    0.00000
  362      1.40416    0.00000
  363      1.50992    0.00000
  364      1.62956    0.00000
  365      1.64184    0.00000
  366      1.73711    0.00000
  367      1.79022    0.00000
  368      1.88193    0.00000
  369      1.93513    0.00000
  370      2.09267    0.00000
  371      2.16411    0.00000
  372      2.20493    0.00000
  373      2.31047    0.00000
  374      2.41528    0.00000
  375      2.48654    0.00000
  376      2.52755    0.00000
  377      2.58355    0.00000
  378      2.68103    0.00000
  379      2.80739    0.00000
  380      2.85945    0.00000
  381      2.87911    0.00000
  382      2.98808    0.00000
  383      3.02146    0.00000
  384      3.08702    0.00000
  385      3.21667    0.00000
  386      3.24803    0.00000
  387      3.35218    0.00000
  388      3.50528    0.00000
  389      3.62519    0.00000
  390      3.83042    0.00000
  391      4.12541    0.00000
  392      4.23596    0.00000
  393      4.77404    0.00000
  394      5.12797    0.00000
  395      5.26496    0.00000
  396      5.56650    0.00000
  397      5.63126    0.00000
  398      5.97904    0.00000
  399      6.08707    0.00000
  400      6.21300    0.00000
  401      6.32294    0.00000

Fermi level: -0.82009

Gap: 0.013 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16009    2.63692
  1 O     0.00000   -0.07097   -1.14023
  2 O     0.45469   -0.02144   -0.65653
  3 O    -0.45469   -0.02144   -0.65653
  4 O     0.00000    0.05895    0.19336
  5 O     0.00000    0.14308   -0.85684
  6 O     0.38050    0.48139   -0.00899
  7 O    -0.38050    0.48139   -0.00899
  8 O     0.00000   -0.02518    0.12737
  9 O     0.00000   -0.03815    0.21213
 10 O     0.06507    0.04270    0.05518
 11 O    -0.06507    0.04270    0.05518
 12 O     0.00000    0.11201   -0.00875
 13 O    -0.03554    0.05523   -0.07686
 14 O     0.03554    0.05523   -0.07686
 15 O     0.00000   -0.58033    0.03023
 16 O     0.00000   -0.47782    0.17123
 17 O    -0.71039    0.01629   -0.74724
 18 O     0.71039    0.01629   -0.74724
 19 O     0.00000   -0.02450   -0.04801
 20 O     0.00000   -0.62022    0.49354
 21 O    -1.38115    0.42793   -0.04824
 22 O     1.38115    0.42793   -0.04824
 23 O     0.00000   -0.01745   -0.03755
 24 O     0.00000    0.02278   -0.08222
 25 O     0.03574    0.02118    0.03493
 26 O    -0.03574    0.02118    0.03493
 27 O     0.00000   -0.05170   -0.00033
 28 O    -0.09613   -0.05628   -0.10485
 29 O     0.09613   -0.05628   -0.10485
 30 O     0.00000    0.62017    1.69608
 31 O    -0.00000    0.40076    0.99370
 32 O     0.44226    0.02711   -0.69760
 33 O    -0.44226    0.02711   -0.69760
 34 O     0.00000   -0.01598    0.07797
 35 O     0.00000    0.40002   -0.45905
 36 O    -0.06498   -0.90973   -0.04357
 37 O     0.06498   -0.90973   -0.04357
 38 O     0.00000    0.09274    0.19230
 39 O     0.00000   -0.00961    0.10060
 40 O     0.01150   -0.03751    0.05862
 41 O    -0.01150   -0.03751    0.05862
 42 O     0.00000   -0.07720    0.02574
 43 O    -0.02483    0.03013    0.13553
 44 O     0.02483    0.03013    0.13553
 45 O     0.00000    0.06446    1.33750
 46 O     0.00000   -0.51697    0.82797
 47 O     0.00000    0.52031    0.81344
 48 Pt    0.00000    0.31494   -0.54550
 49 Ir    0.00000   -0.11539   -0.83977
 50 Rh    0.00000    0.03215    0.16440
 51 Ir    0.00000   -0.26875    0.04973
 52 Pd    0.00000    0.18188   -0.03207
 53 Ru    0.00000    0.02270   -0.15779
 54 Pt    0.00000   -0.00574    0.14900
 55 Ru    0.00000   -0.05196   -0.01138
 56 Rh    0.00000    0.07486    1.41069
 57 Pt    0.00000    0.12180   -0.83770
 58 Ir    0.00000   -0.76647   -0.01949
 59 Pt    0.00000    0.16800    0.30510
 60 Ru    0.00000   -0.00609    0.02307
 61 Ru    0.00000   -0.11065    0.05377
 62 Rh    0.00000    0.03998    0.06279
 63 Ru    0.00000    0.03769   -0.01788
 64 Pt    0.00000   -0.40153   -0.21766
 65 Ir    0.00000    0.07214   -1.03493
 66 Os    0.00000    0.68386   -0.48138
 67 Ru    0.00000    0.28370   -0.02158
 68 Pd    0.00000   -0.18119   -0.06062
 69 Ru    0.00000    0.12146   -0.07583
 70 Pd    0.00000   -0.07914    0.20485
 71 Ir    0.00000   -0.00747    0.00574

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.024406   16.514661    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.006722   19.944796    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.015229   18.924158    ( 0.0000,  0.0000,  0.0000)
  10 O      1.323822    1.705180   17.813667    ( 0.0000,  0.0000,  0.0000)
  11 O      5.186696    1.705180   17.813667    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.055669   22.369590    ( 0.0000,  0.0000,  0.0000)
  13 O      4.528676    1.594241   21.132714    ( 0.0000,  0.0000,  0.0000)
  14 O      1.981841    1.594241   21.132714    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.175678   16.472256    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.179652   19.817370    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.196934   18.962876    ( 0.0000,  0.0000,  0.0000)
  25 O      1.326342    4.671299   17.812702    ( 0.0000,  0.0000,  0.0000)
  26 O      5.184176    4.671299   17.812702    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.175001   22.258209    ( 0.0000,  0.0000,  0.0000)
  28 O      4.550941    4.739044   21.144047    ( 0.0000,  0.0000,  0.0000)
  29 O      1.959577    4.739044   21.144047    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.349538   16.423718    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.376202   19.943009    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.356486   18.890757    ( 0.0000,  0.0000,  0.0000)
  40 O      1.359341    7.962344   17.785603    ( 0.0000,  0.0000,  0.0000)
  41 O      5.151176    7.962344   17.785603    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.329259   22.369310    ( 0.0000,  0.0000,  0.0000)
  43 O      4.530422    7.985035   21.361246    ( 0.0000,  0.0000,  0.0000)
  44 O      1.980095    7.985035   21.361246    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.038206   17.856339    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.594489   17.752116    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.002861   21.095746    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.571950   21.197830    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.192029   17.862764    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.772950   17.756820    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187750   20.960922    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.812341   21.197759    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.335954   17.844274    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.973616   17.723104    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.365190   21.061245    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.977165   21.169037    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:40:41  -2.49         -433.193135           
iter:   2  11:40:47  -2.99  -2.48  -437.309049           
iter:   3  11:40:52  -3.06  -1.76  -433.674276           
iter:   4  11:40:58  -4.12  -2.15  -433.082614           
iter:   5  11:41:04  -4.64  -2.71  -433.042392           
iter:   6  11:41:09  -4.92  -2.94  -433.041395           
iter:   7  11:41:15  -5.03  -2.91  -433.031938           
iter:   8  11:41:20  -5.01  -3.09  -433.028878           
iter:   9  11:41:26  -5.25  -3.09  -433.044382           
iter:  10  11:41:32  -5.28  -2.90  -433.027080           
iter:  11  11:41:37  -5.19  -3.21  -433.024384           
iter:  12  11:41:43  -5.47  -3.25  -433.030820           
iter:  13  11:41:48  -5.39  -3.14  -433.022871           
iter:  14  11:41:54  -5.96  -3.66  -433.022611           
iter:  15  11:42:00  -6.42  -3.74  -433.022426           
iter:  16  11:42:05  -6.73  -3.76  -433.022570           
iter:  17  11:42:11  -6.77  -3.95  -433.022488           
iter:  18  11:42:16  -6.80  -3.89  -433.022855           
iter:  19  11:42:22  -7.15  -3.98  -433.022423           
iter:  20  11:42:27  -7.11  -3.94  -433.022557           
iter:  21  11:42:33  -7.06  -4.10  -433.022455           
iter:  22  11:42:39  -7.29  -4.11  -433.022780           
iter:  23  11:42:44  -7.84  -4.19  -433.022576           

Converged after 23 iterations.

Dipole moment: (0.000000, -11.063434, 0.033958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +27.119227
Potential:     -126.106002
External:        +0.000000
XC:            -328.583803
Entropy (-ST):   -0.454204
Local:           -5.224896
--------------------------
Free energy:   -433.249678
Extrapolated:  -433.022576

Dipole-layer corrected work functions: 6.322578, 6.223747 eV

 Band  Eigenvalues  Occupancy
    0    -74.92364    2.00000
    1    -74.90750    2.00000
    2    -74.89377    2.00000
    3    -74.77229    2.00000
    4    -74.73053    2.00000
    5    -74.68719    2.00000
    6    -74.45507    2.00000
    7    -55.19454    2.00000
    8    -55.15548    2.00000
    9    -55.11669    2.00000
   10    -55.07198    2.00000
   11    -54.99486    2.00000
   12    -54.91973    2.00000
   13    -54.87188    2.00000
   14    -54.77107    2.00000
   15    -54.65063    2.00000
   16    -54.58509    2.00000
   17    -54.42930    2.00000
   18    -54.38224    2.00000
   19    -54.38019    2.00000
   20    -54.10888    2.00000
   21    -53.74626    2.00000
   22    -52.16101    2.00000
   23    -52.14633    2.00000
   24    -52.13921    2.00000
   25    -52.12899    2.00000
   26    -51.99967    2.00000
   27    -51.98772    2.00000
   28    -51.73398    2.00000
   29    -51.55677    2.00000
   30    -51.39398    2.00000
   31    -51.32438    2.00000
   32    -51.27500    2.00000
   33    -51.23424    2.00000
   34    -51.22214    2.00000
   35    -51.12131    2.00000
   36    -51.10351    2.00000
   37    -51.09740    2.00000
   38    -51.07186    2.00000
   39    -51.06506    2.00000
   40    -51.05286    2.00000
   41    -50.98055    2.00000
   42    -50.97823    2.00000
   43    -50.88153    2.00000
   44    -50.82763    2.00000
   45    -50.80419    2.00000
   46    -48.25152    2.00000
   47    -48.23893    2.00000
   48    -48.12175    2.00000
   49    -48.08109    2.00000
   50    -48.05282    2.00000
   51    -47.97115    2.00000
   52    -47.96911    2.00000
   53    -47.95781    2.00000
   54    -47.79997    2.00000
   55    -47.79151    2.00000
   56    -47.47100    2.00000
   57    -47.39450    2.00000
   58    -45.21034    2.00000
   59    -45.04618    2.00000
   60    -45.03227    2.00000
   61    -44.99115    2.00000
   62    -44.98004    2.00000
   63    -44.88944    2.00000
   64    -44.86906    2.00000
   65    -44.83512    2.00000
   66    -44.79012    2.00000
   67    -44.78505    2.00000
   68    -44.78289    2.00000
   69    -44.72318    2.00000
   70    -44.66668    2.00000
   71    -44.64633    2.00000
   72    -44.61792    2.00000
   73    -44.60749    2.00000
   74    -44.60383    2.00000
   75    -44.57875    2.00000
   76    -44.56292    2.00000
   77    -44.36812    2.00000
   78    -44.36001    2.00000
   79    -20.95384    2.00000
   80    -20.69492    2.00000
   81    -20.52677    2.00000
   82    -20.42155    2.00000
   83    -20.36080    2.00000
   84    -20.30390    2.00000
   85    -20.25537    2.00000
   86    -20.18368    2.00000
   87    -20.12553    2.00000
   88    -20.09937    2.00000
   89    -20.05460    2.00000
   90    -20.00886    2.00000
   91    -20.00680    2.00000
   92    -19.94022    2.00000
   93    -19.93043    2.00000
   94    -19.86694    2.00000
   95    -19.84167    2.00000
   96    -19.83029    2.00000
   97    -19.79827    2.00000
   98    -19.76018    2.00000
   99    -19.73634    2.00000
  100    -19.68091    2.00000
  101    -19.66616    2.00000
  102    -19.64330    2.00000
  103    -19.63940    2.00000
  104    -19.59156    2.00000
  105    -19.55928    2.00000
  106    -19.54058    2.00000
  107    -19.52711    2.00000
  108    -19.45919    2.00000
  109    -19.42644    2.00000
  110    -19.41821    2.00000
  111    -19.38326    2.00000
  112    -19.36576    2.00000
  113    -19.32989    2.00000
  114    -19.31402    2.00000
  115    -19.27857    2.00000
  116    -19.26299    2.00000
  117    -19.16332    2.00000
  118    -19.11772    2.00000
  119    -19.08923    2.00000
  120    -19.05881    2.00000
  121    -18.75042    2.00000
  122    -18.67625    2.00000
  123    -18.50968    2.00000
  124    -18.40581    2.00000
  125    -18.34617    2.00000
  126    -18.31517    2.00000
  127     -9.26134    2.00000
  128     -9.22051    2.00000
  129     -8.87931    2.00000
  130     -8.82121    2.00000
  131     -8.79184    2.00000
  132     -8.62023    2.00000
  133     -8.55250    2.00000
  134     -8.52919    2.00000
  135     -8.45053    2.00000
  136     -8.33667    2.00000
  137     -8.32754    2.00000
  138     -8.25927    2.00000
  139     -8.16800    2.00000
  140     -8.11994    2.00000
  141     -8.07997    2.00000
  142     -8.06962    2.00000
  143     -8.03596    2.00000
  144     -8.02267    2.00000
  145     -7.97633    2.00000
  146     -7.95188    2.00000
  147     -7.89901    2.00000
  148     -7.86502    2.00000
  149     -7.81585    2.00000
  150     -7.78707    2.00000
  151     -7.76519    2.00000
  152     -7.74507    2.00000
  153     -7.72654    2.00000
  154     -7.68668    2.00000
  155     -7.65207    2.00000
  156     -7.61554    2.00000
  157     -7.55422    2.00000
  158     -7.52062    2.00000
  159     -7.51547    2.00000
  160     -7.47397    2.00000
  161     -7.44357    2.00000
  162     -7.40248    2.00000
  163     -7.37922    2.00000
  164     -7.33892    2.00000
  165     -7.29445    2.00000
  166     -7.27290    2.00000
  167     -7.20838    2.00000
  168     -7.13032    2.00000
  169     -7.09540    2.00000
  170     -7.07937    2.00000
  171     -7.04997    2.00000
  172     -7.02725    2.00000
  173     -6.97828    2.00000
  174     -6.92960    2.00000
  175     -6.86877    2.00000
  176     -6.80826    2.00000
  177     -6.76164    2.00000
  178     -6.74014    2.00000
  179     -6.69636    2.00000
  180     -6.65934    2.00000
  181     -6.63914    2.00000
  182     -6.56711    2.00000
  183     -6.51908    2.00000
  184     -6.44348    2.00000
  185     -6.40983    2.00000
  186     -6.31804    2.00000
  187     -6.26527    2.00000
  188     -6.23332    2.00000
  189     -6.20325    2.00000
  190     -6.15950    2.00000
  191     -6.09281    2.00000
  192     -6.04782    2.00000
  193     -6.03910    2.00000
  194     -5.99637    2.00000
  195     -5.95219    2.00000
  196     -5.91976    2.00000
  197     -5.88785    2.00000
  198     -5.85205    2.00000
  199     -5.81578    2.00000
  200     -5.79056    2.00000
  201     -5.73626    2.00000
  202     -5.69295    2.00000
  203     -5.67984    2.00000
  204     -5.64494    2.00000
  205     -5.59456    2.00000
  206     -5.56656    2.00000
  207     -5.54110    2.00000
  208     -5.52799    2.00000
  209     -5.50056    2.00000
  210     -5.46669    2.00000
  211     -5.43902    2.00000
  212     -5.41053    2.00000
  213     -5.39405    2.00000
  214     -5.36889    2.00000
  215     -5.34959    2.00000
  216     -5.28758    2.00000
  217     -5.25832    2.00000
  218     -5.25222    2.00000
  219     -5.21022    2.00000
  220     -5.18619    2.00000
  221     -5.15689    2.00000
  222     -5.12874    2.00000
  223     -5.07624    2.00000
  224     -5.04745    2.00000
  225     -5.01409    2.00000
  226     -4.99224    2.00000
  227     -4.97337    2.00000
  228     -4.94327    2.00000
  229     -4.90658    2.00000
  230     -4.86043    2.00000
  231     -4.83348    2.00000
  232     -4.79633    2.00000
  233     -4.74860    2.00000
  234     -4.69899    2.00000
  235     -4.66727    2.00000
  236     -4.61897    2.00000
  237     -4.59775    2.00000
  238     -4.56264    2.00000
  239     -4.45610    2.00000
  240     -4.44114    2.00000
  241     -4.36137    2.00000
  242     -4.34718    2.00000
  243     -4.32207    2.00000
  244     -4.26613    2.00000
  245     -4.24165    2.00000
  246     -4.18645    2.00000
  247     -4.14335    2.00000
  248     -4.11845    2.00000
  249     -4.09106    2.00000
  250     -4.05065    2.00000
  251     -3.99906    2.00000
  252     -3.96775    2.00000
  253     -3.94851    2.00000
  254     -3.91161    2.00000
  255     -3.88909    2.00000
  256     -3.79944    2.00000
  257     -3.73757    2.00000
  258     -3.69437    2.00000
  259     -3.64361    2.00000
  260     -3.62129    2.00000
  261     -3.58278    2.00000
  262     -3.55804    2.00000
  263     -3.47228    2.00000
  264     -3.43935    2.00000
  265     -3.41343    2.00000
  266     -3.34497    2.00000
  267     -3.29992    2.00000
  268     -3.26395    2.00000
  269     -3.24055    2.00000
  270     -3.19541    2.00000
  271     -3.14770    2.00000
  272     -3.12451    2.00000
  273     -3.05028    2.00000
  274     -3.03805    2.00000
  275     -3.02334    2.00000
  276     -2.97815    2.00000
  277     -2.94518    2.00000
  278     -2.92902    2.00000
  279     -2.86169    2.00000
  280     -2.82047    2.00000
  281     -2.77188    2.00000
  282     -2.71662    2.00000
  283     -2.68023    2.00000
  284     -2.65133    2.00000
  285     -2.61805    2.00000
  286     -2.57422    2.00000
  287     -2.54844    2.00000
  288     -2.53389    2.00000
  289     -2.50231    2.00000
  290     -2.47044    2.00000
  291     -2.38205    2.00000
  292     -2.35611    2.00000
  293     -2.30370    2.00000
  294     -2.28041    2.00000
  295     -2.25776    2.00000
  296     -2.23863    2.00000
  297     -2.21479    2.00000
  298     -2.19312    2.00000
  299     -2.16945    2.00000
  300     -2.15154    2.00000
  301     -2.09827    2.00000
  302     -2.08135    2.00000
  303     -2.00425    2.00000
  304     -1.96477    2.00000
  305     -1.93711    2.00000
  306     -1.92313    2.00000
  307     -1.88525    2.00000
  308     -1.83410    2.00000
  309     -1.80573    2.00000
  310     -1.77860    2.00000
  311     -1.74871    2.00000
  312     -1.64949    2.00000
  313     -1.62685    2.00000
  314     -1.58555    2.00000
  315     -1.52649    2.00000
  316     -1.49295    2.00000
  317     -1.47812    1.99999
  318     -1.45588    1.99999
  319     -1.35667    1.99994
  320     -1.32839    1.99990
  321     -1.22378    1.99917
  322     -1.18856    1.99832
  323     -1.12531    1.99406
  324     -1.08240    1.98605
  325     -1.05541    1.97618
  326     -1.00993    1.94188
  327     -0.97270    1.88142
  328     -0.91374    1.65982
  329     -0.88257    1.44692
  330     -0.83626    1.01776
  331     -0.82412    0.89665
  332     -0.79635    0.63613
  333     -0.75247    0.32482
  334     -0.69492    0.11559
  335     -0.66144    0.06089
  336     -0.61279    0.02346
  337     -0.59194    0.01552
  338     -0.57238    0.01052
  339     -0.55545    0.00751
  340     -0.53731    0.00523
  341     -0.47647    0.00155
  342     -0.40853    0.00040
  343     -0.36253    0.00016
  344     -0.33277    0.00009
  345     -0.31350    0.00006
  346     -0.24561    0.00002
  347     -0.15326    0.00000
  348     -0.11812    0.00000
  349     -0.08747    0.00000
  350     -0.05306    0.00000
  351     -0.00344    0.00000
  352      0.05666    0.00000
  353      0.13723    0.00000
  354      0.21708    0.00000
  355      0.41607    0.00000
  356      0.66687    0.00000
  357      0.68168    0.00000
  358      0.74718    0.00000
  359      0.85256    0.00000
  360      1.08544    0.00000
  361      1.13965    0.00000
  362      1.40766    0.00000
  363      1.50924    0.00000
  364      1.62807    0.00000
  365      1.65854    0.00000
  366      1.72461    0.00000
  367      1.78050    0.00000
  368      1.86904    0.00000
  369      1.92153    0.00000
  370      2.08334    0.00000
  371      2.15034    0.00000
  372      2.22404    0.00000
  373      2.30780    0.00000
  374      2.40787    0.00000
  375      2.47544    0.00000
  376      2.51522    0.00000
  377      2.56928    0.00000
  378      2.66472    0.00000
  379      2.79163    0.00000
  380      2.83260    0.00000
  381      2.86005    0.00000
  382      2.97015    0.00000
  383      2.99128    0.00000
  384      3.07796    0.00000
  385      3.20587    0.00000
  386      3.23635    0.00000
  387      3.34052    0.00000
  388      3.51074    0.00000
  389      3.62165    0.00000
  390      3.81526    0.00000
  391      4.10980    0.00000
  392      4.25316    0.00000
  393      4.75855    0.00000
  394      5.14034    0.00000
  395      5.25680    0.00000
  396      5.57882    0.00000
  397      5.62308    0.00000
  398      5.94458    0.00000
  399      6.07245    0.00000
  400      6.19393    0.00000
  401      6.31965    0.00000

Fermi level: -0.83449

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15776    2.65066
  1 O     0.00000   -0.07826   -1.13512
  2 O     0.45749   -0.02288   -0.65877
  3 O    -0.45749   -0.02288   -0.65877
  4 O     0.00000    0.01066    0.06071
  5 O     0.00000    0.19449   -0.80552
  6 O     0.38091    0.48128   -0.00561
  7 O    -0.38091    0.48128   -0.00561
  8 O     0.00000    0.15728   -0.12287
  9 O     0.00000    0.06367   -0.07727
 10 O     0.00129   -0.01209    0.00987
 11 O    -0.00129   -0.01209    0.00987
 12 O     0.00000    0.11947    0.00085
 13 O     0.06906    0.07792    0.00543
 14 O    -0.06906    0.07792    0.00543
 15 O     0.00000   -0.58200    0.02485
 16 O     0.00000   -0.47140    0.17007
 17 O    -0.70953    0.01720   -0.74822
 18 O     0.70953    0.01720   -0.74822
 19 O    -0.00000    0.00612   -0.06667
 20 O     0.00000   -0.60814    0.51115
 21 O    -1.38268    0.42848   -0.04173
 22 O     1.38268    0.42848   -0.04173
 23 O     0.00000   -0.03049    0.01006
 24 O     0.00000   -0.04313    0.20211
 25 O    -0.06831    0.01281   -0.02717
 26 O     0.06831    0.01281   -0.02717
 27 O     0.00000   -0.02208   -0.16013
 28 O     0.08445    0.04772   -0.04177
 29 O    -0.08445    0.04772   -0.04177
 30 O     0.00000    0.61584    1.70040
 31 O    -0.00000    0.40064    0.99059
 32 O     0.44490    0.02762   -0.69893
 33 O    -0.44490    0.02762   -0.69893
 34 O     0.00000    0.00815    0.01177
 35 O     0.00000    0.36228   -0.42975
 36 O    -0.06173   -0.91086   -0.03351
 37 O     0.06173   -0.91086   -0.03351
 38 O     0.00000   -0.00564    0.00135
 39 O     0.00000   -0.04186   -0.05787
 40 O     0.07353    0.01582    0.07501
 41 O    -0.07353    0.01582    0.07501
 42 O     0.00000   -0.09694   -0.10968
 43 O     0.06464    0.00178   -0.12355
 44 O    -0.06464    0.00178   -0.12355
 45 O     0.00000    0.06421    1.32994
 46 O     0.00000   -0.51373    0.82160
 47 O     0.00000    0.51722    0.80710
 48 Pt    0.00000    0.31603   -0.54338
 49 Ir    0.00000   -0.11376   -0.83643
 50 Rh    0.00000    0.05845    0.18454
 51 Ir    0.00000   -0.30726    0.02916
 52 Pd    0.00000   -0.14290   -0.01138
 53 Ru    0.00000   -0.09348    0.06768
 54 Pt    0.00000   -0.13164    0.05350
 55 Ru    0.00000    0.03536    0.02440
 56 Rh    0.00000    0.07664    1.41301
 57 Pt    0.00000    0.12420   -0.84069
 58 Ir    0.00000   -0.77706   -0.04084
 59 Pt    0.00000    0.19441    0.28787
 60 Ru    0.00000    0.04142    0.17743
 61 Ru    0.00000    0.22296    0.04604
 62 Rh    0.00000   -0.03810   -0.15946
 63 Ru    0.00000    0.06254    0.10519
 64 Pt    0.00000   -0.40117   -0.22111
 65 Ir    0.00000    0.06608   -1.02851
 66 Os    0.00000    0.67973   -0.44732
 67 Ru    0.00000    0.28450    0.01289
 68 Pd    0.00000    0.07751    0.03612
 69 Ru    0.00000   -0.09986    0.32412
 70 Pd    0.00000   -0.01593    0.17382
 71 Ir    0.00000   -0.25559    0.23222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.021379   16.511347    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.012778   19.932985    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.016763   18.912716    ( 0.0000,  0.0000,  0.0000)
  10 O      1.320974    1.701635   17.810424    ( 0.0000,  0.0000,  0.0000)
  11 O      5.189543    1.701635   17.810424    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.048669   22.362705    ( 0.0000,  0.0000,  0.0000)
  13 O      4.529263    1.593185   21.139604    ( 0.0000,  0.0000,  0.0000)
  14 O      1.981255    1.593185   21.139604    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.177267   16.472841    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.178118   19.819003    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.194712   18.969648    ( 0.0000,  0.0000,  0.0000)
  25 O      1.323302    4.672601   17.808863    ( 0.0000,  0.0000,  0.0000)
  26 O      5.187215    4.672601   17.808863    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.177073   22.250666    ( 0.0000,  0.0000,  0.0000)
  28 O      4.553379    4.743028   21.149966    ( 0.0000,  0.0000,  0.0000)
  29 O      1.957139    4.743028   21.149966    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.350313   16.422380    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.369653   19.931223    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.356218   18.885601    ( 0.0000,  0.0000,  0.0000)
  40 O      1.359203    7.962632   17.780104    ( 0.0000,  0.0000,  0.0000)
  41 O      5.151314    7.962632   17.780104    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.334654   22.360331    ( 0.0000,  0.0000,  0.0000)
  43 O      4.533936    7.983135   21.335106    ( 0.0000,  0.0000,  0.0000)
  44 O      1.976581    7.983135   21.335106    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.032242   17.852306    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.593813   17.753406    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.003760   21.090363    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.571876   21.195444    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.191319   17.863844    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.775042   17.754945    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187567   20.962265    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.813261   21.195145    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.340445   17.841924    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.970039   17.726968    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.364676   21.060130    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.973573   21.159954    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:42:53  -3.14         -433.632305           
iter:   2  11:42:59  -2.05  -2.21  -475.364395           
iter:   3  11:43:04  -2.44  -1.31  -433.811734           
iter:   4  11:43:10  -3.22  -2.20  -433.090787           
iter:   5  11:43:15  -4.38  -2.73  -433.044303           
iter:   6  11:43:21  -5.16  -3.08  -433.040216           
iter:   7  11:43:26  -5.28  -3.14  -433.033350           
iter:   8  11:43:32  -5.34  -3.31  -433.030618           
iter:   9  11:43:38  -5.89  -3.38  -433.036187           
iter:  10  11:43:43  -5.88  -3.21  -433.030404           
iter:  11  11:43:49  -5.85  -3.36  -433.029888           
iter:  12  11:43:54  -6.05  -3.37  -433.029527           
iter:  13  11:44:00  -6.21  -3.74  -433.029121           
iter:  14  11:44:05  -6.52  -3.82  -433.029388           
iter:  15  11:44:11  -6.64  -3.98  -433.029155           
iter:  16  11:44:17  -6.51  -3.64  -433.029552           
iter:  17  11:44:22  -7.30  -4.02  -433.029190           
iter:  18  11:44:28  -7.63  -4.21  -433.029389           

Converged after 18 iterations.

Dipole moment: (0.000000, -10.538750, 0.039388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +27.705358
Potential:     -126.500315
External:        +0.000000
XC:            -328.766066
Entropy (-ST):   -0.455699
Local:           -5.240515
--------------------------
Free energy:   -433.257238
Extrapolated:  -433.029389

Dipole-layer corrected work functions: 6.321538, 6.206905 eV

 Band  Eigenvalues  Occupancy
    0    -74.93020    2.00000
    1    -74.90843    2.00000
    2    -74.89882    2.00000
    3    -74.76641    2.00000
    4    -74.71563    2.00000
    5    -74.67870    2.00000
    6    -74.44716    2.00000
    7    -55.18804    2.00000
    8    -55.14894    2.00000
    9    -55.11059    2.00000
   10    -55.06562    2.00000
   11    -54.98850    2.00000
   12    -54.91383    2.00000
   13    -54.86595    2.00000
   14    -54.76513    2.00000
   15    -54.64464    2.00000
   16    -54.57913    2.00000
   17    -54.42349    2.00000
   18    -54.38395    2.00000
   19    -54.37418    2.00000
   20    -54.11281    2.00000
   21    -53.73610    2.00000
   22    -52.18468    2.00000
   23    -52.16651    2.00000
   24    -52.15981    2.00000
   25    -52.14648    2.00000
   26    -52.02102    2.00000
   27    -52.00164    2.00000
   28    -51.74714    2.00000
   29    -51.57303    2.00000
   30    -51.38753    2.00000
   31    -51.31790    2.00000
   32    -51.26827    2.00000
   33    -51.25843    2.00000
   34    -51.21593    2.00000
   35    -51.12330    2.00000
   36    -51.10709    2.00000
   37    -51.09066    2.00000
   38    -51.06626    2.00000
   39    -51.05869    2.00000
   40    -51.04688    2.00000
   41    -50.97461    2.00000
   42    -50.97164    2.00000
   43    -50.87557    2.00000
   44    -50.84265    2.00000
   45    -50.79859    2.00000
   46    -48.24844    2.00000
   47    -48.23548    2.00000
   48    -48.11588    2.00000
   49    -48.07817    2.00000
   50    -48.04673    2.00000
   51    -47.96784    2.00000
   52    -47.96200    2.00000
   53    -47.95558    2.00000
   54    -47.79298    2.00000
   55    -47.78521    2.00000
   56    -47.46553    2.00000
   57    -47.39006    2.00000
   58    -45.20805    2.00000
   59    -45.05152    2.00000
   60    -45.01915    2.00000
   61    -44.98865    2.00000
   62    -44.96102    2.00000
   63    -44.89525    2.00000
   64    -44.86177    2.00000
   65    -44.84147    2.00000
   66    -44.79486    2.00000
   67    -44.79080    2.00000
   68    -44.79017    2.00000
   69    -44.72757    2.00000
   70    -44.66779    2.00000
   71    -44.63854    2.00000
   72    -44.61152    2.00000
   73    -44.60740    2.00000
   74    -44.60000    2.00000
   75    -44.56197    2.00000
   76    -44.54916    2.00000
   77    -44.36049    2.00000
   78    -44.35215    2.00000
   79    -20.94842    2.00000
   80    -20.68909    2.00000
   81    -20.52415    2.00000
   82    -20.41643    2.00000
   83    -20.35504    2.00000
   84    -20.29801    2.00000
   85    -20.25153    2.00000
   86    -20.18729    2.00000
   87    -20.12105    2.00000
   88    -20.09356    2.00000
   89    -20.05320    2.00000
   90    -20.00303    2.00000
   91    -20.00197    2.00000
   92    -19.93482    2.00000
   93    -19.92610    2.00000
   94    -19.87066    2.00000
   95    -19.83714    2.00000
   96    -19.82302    2.00000
   97    -19.79038    2.00000
   98    -19.75545    2.00000
   99    -19.73460    2.00000
  100    -19.68133    2.00000
  101    -19.66378    2.00000
  102    -19.64189    2.00000
  103    -19.63533    2.00000
  104    -19.58584    2.00000
  105    -19.55526    2.00000
  106    -19.53507    2.00000
  107    -19.52168    2.00000
  108    -19.46243    2.00000
  109    -19.42231    2.00000
  110    -19.41686    2.00000
  111    -19.37859    2.00000
  112    -19.35741    2.00000
  113    -19.33255    2.00000
  114    -19.32500    2.00000
  115    -19.28204    2.00000
  116    -19.26900    2.00000
  117    -19.16869    2.00000
  118    -19.12927    2.00000
  119    -19.10204    2.00000
  120    -19.06788    2.00000
  121    -18.76501    2.00000
  122    -18.68524    2.00000
  123    -18.52114    2.00000
  124    -18.40015    2.00000
  125    -18.34033    2.00000
  126    -18.30928    2.00000
  127     -9.25563    2.00000
  128     -9.21408    2.00000
  129     -8.87787    2.00000
  130     -8.81746    2.00000
  131     -8.78631    2.00000
  132     -8.61387    2.00000
  133     -8.56002    2.00000
  134     -8.54205    2.00000
  135     -8.44505    2.00000
  136     -8.33137    2.00000
  137     -8.31905    2.00000
  138     -8.25300    2.00000
  139     -8.16273    2.00000
  140     -8.11394    2.00000
  141     -8.07846    2.00000
  142     -8.05984    2.00000
  143     -8.04510    2.00000
  144     -8.02566    2.00000
  145     -7.97365    2.00000
  146     -7.94896    2.00000
  147     -7.89506    2.00000
  148     -7.86131    2.00000
  149     -7.81290    2.00000
  150     -7.78482    2.00000
  151     -7.77291    2.00000
  152     -7.74514    2.00000
  153     -7.72465    2.00000
  154     -7.68201    2.00000
  155     -7.64839    2.00000
  156     -7.61295    2.00000
  157     -7.55002    2.00000
  158     -7.52390    2.00000
  159     -7.52203    2.00000
  160     -7.47233    2.00000
  161     -7.44080    2.00000
  162     -7.40560    2.00000
  163     -7.37993    2.00000
  164     -7.33720    2.00000
  165     -7.29950    2.00000
  166     -7.27938    2.00000
  167     -7.21169    2.00000
  168     -7.13447    2.00000
  169     -7.10117    2.00000
  170     -7.08644    2.00000
  171     -7.05067    2.00000
  172     -7.02888    2.00000
  173     -6.98168    2.00000
  174     -6.92760    2.00000
  175     -6.86872    2.00000
  176     -6.80444    2.00000
  177     -6.75829    2.00000
  178     -6.73975    2.00000
  179     -6.69649    2.00000
  180     -6.65804    2.00000
  181     -6.63779    2.00000
  182     -6.56625    2.00000
  183     -6.51850    2.00000
  184     -6.44056    2.00000
  185     -6.41338    2.00000
  186     -6.31749    2.00000
  187     -6.26280    2.00000
  188     -6.23403    2.00000
  189     -6.19936    2.00000
  190     -6.15522    2.00000
  191     -6.09180    2.00000
  192     -6.04524    2.00000
  193     -6.04141    2.00000
  194     -5.99446    2.00000
  195     -5.94995    2.00000
  196     -5.91824    2.00000
  197     -5.88644    2.00000
  198     -5.85297    2.00000
  199     -5.81790    2.00000
  200     -5.78764    2.00000
  201     -5.73280    2.00000
  202     -5.68933    2.00000
  203     -5.67997    2.00000
  204     -5.64241    2.00000
  205     -5.59461    2.00000
  206     -5.56479    2.00000
  207     -5.54723    2.00000
  208     -5.52547    2.00000
  209     -5.50087    2.00000
  210     -5.46500    2.00000
  211     -5.43850    2.00000
  212     -5.40883    2.00000
  213     -5.39412    2.00000
  214     -5.36602    2.00000
  215     -5.34878    2.00000
  216     -5.28888    2.00000
  217     -5.25648    2.00000
  218     -5.25060    2.00000
  219     -5.21117    2.00000
  220     -5.18592    2.00000
  221     -5.15972    2.00000
  222     -5.12858    2.00000
  223     -5.07685    2.00000
  224     -5.04924    2.00000
  225     -5.01355    2.00000
  226     -4.99064    2.00000
  227     -4.97343    2.00000
  228     -4.94185    2.00000
  229     -4.91292    2.00000
  230     -4.86045    2.00000
  231     -4.83289    2.00000
  232     -4.79835    2.00000
  233     -4.74848    2.00000
  234     -4.69792    2.00000
  235     -4.67173    2.00000
  236     -4.62216    2.00000
  237     -4.59490    2.00000
  238     -4.56298    2.00000
  239     -4.45466    2.00000
  240     -4.43486    2.00000
  241     -4.36117    2.00000
  242     -4.34789    2.00000
  243     -4.32139    2.00000
  244     -4.26989    2.00000
  245     -4.24317    2.00000
  246     -4.18093    2.00000
  247     -4.14504    2.00000
  248     -4.11869    2.00000
  249     -4.08961    2.00000
  250     -4.05022    2.00000
  251     -4.00064    2.00000
  252     -3.96711    2.00000
  253     -3.95737    2.00000
  254     -3.91051    2.00000
  255     -3.89060    2.00000
  256     -3.79655    2.00000
  257     -3.74369    2.00000
  258     -3.70077    2.00000
  259     -3.64365    2.00000
  260     -3.61904    2.00000
  261     -3.58307    2.00000
  262     -3.55458    2.00000
  263     -3.46979    2.00000
  264     -3.43368    2.00000
  265     -3.41127    2.00000
  266     -3.34105    2.00000
  267     -3.30050    2.00000
  268     -3.26401    2.00000
  269     -3.24087    2.00000
  270     -3.19358    2.00000
  271     -3.14679    2.00000
  272     -3.12042    2.00000
  273     -3.05169    2.00000
  274     -3.04043    2.00000
  275     -3.02360    2.00000
  276     -2.97551    2.00000
  277     -2.94362    2.00000
  278     -2.92538    2.00000
  279     -2.86033    2.00000
  280     -2.81678    2.00000
  281     -2.77313    2.00000
  282     -2.72016    2.00000
  283     -2.68016    2.00000
  284     -2.65226    2.00000
  285     -2.61393    2.00000
  286     -2.57132    2.00000
  287     -2.54636    2.00000
  288     -2.53467    2.00000
  289     -2.49624    2.00000
  290     -2.46774    2.00000
  291     -2.37766    2.00000
  292     -2.35078    2.00000
  293     -2.29689    2.00000
  294     -2.28160    2.00000
  295     -2.25504    2.00000
  296     -2.23458    2.00000
  297     -2.21021    2.00000
  298     -2.19009    2.00000
  299     -2.17443    2.00000
  300     -2.14771    2.00000
  301     -2.09466    2.00000
  302     -2.08376    2.00000
  303     -1.99949    2.00000
  304     -1.96305    2.00000
  305     -1.93986    2.00000
  306     -1.92436    2.00000
  307     -1.88394    2.00000
  308     -1.83229    2.00000
  309     -1.80690    2.00000
  310     -1.77897    2.00000
  311     -1.74735    2.00000
  312     -1.64504    2.00000
  313     -1.62175    2.00000
  314     -1.58108    2.00000
  315     -1.52257    2.00000
  316     -1.48851    2.00000
  317     -1.47382    2.00000
  318     -1.45180    1.99999
  319     -1.35193    1.99994
  320     -1.32385    1.99990
  321     -1.22202    1.99925
  322     -1.19004    1.99858
  323     -1.12191    1.99445
  324     -1.07833    1.98678
  325     -1.04996    1.97679
  326     -1.00373    1.94251
  327     -0.96631    1.88225
  328     -0.90754    1.66302
  329     -0.87578    1.44672
  330     -0.82902    1.01302
  331     -0.81691    0.89228
  332     -0.78777    0.62047
  333     -0.74648    0.32907
  334     -0.69034    0.12044
  335     -0.65664    0.06325
  336     -0.60762    0.02421
  337     -0.59268    0.01801
  338     -0.57323    0.01224
  339     -0.55228    0.00807
  340     -0.53985    0.00630
  341     -0.47430    0.00170
  342     -0.40547    0.00043
  343     -0.35864    0.00017
  344     -0.32946    0.00009
  345     -0.30860    0.00006
  346     -0.24241    0.00002
  347     -0.15572    0.00000
  348     -0.11128    0.00000
  349     -0.07943    0.00000
  350     -0.05273    0.00000
  351      0.00211    0.00000
  352      0.06259    0.00000
  353      0.14395    0.00000
  354      0.21901    0.00000
  355      0.42169    0.00000
  356      0.67143    0.00000
  357      0.68714    0.00000
  358      0.73827    0.00000
  359      0.85817    0.00000
  360      1.09238    0.00000
  361      1.14572    0.00000
  362      1.40696    0.00000
  363      1.50995    0.00000
  364      1.63320    0.00000
  365      1.64842    0.00000
  366      1.73010    0.00000
  367      1.78535    0.00000
  368      1.87500    0.00000
  369      1.92715    0.00000
  370      2.08844    0.00000
  371      2.15628    0.00000
  372      2.21711    0.00000
  373      2.30918    0.00000
  374      2.41127    0.00000
  375      2.48055    0.00000
  376      2.52185    0.00000
  377      2.57554    0.00000
  378      2.67218    0.00000
  379      2.79904    0.00000
  380      2.84606    0.00000
  381      2.86861    0.00000
  382      2.97847    0.00000
  383      3.00618    0.00000
  384      3.08255    0.00000
  385      3.21125    0.00000
  386      3.24221    0.00000
  387      3.34631    0.00000
  388      3.50856    0.00000
  389      3.62336    0.00000
  390      3.82124    0.00000
  391      4.11666    0.00000
  392      4.24702    0.00000
  393      4.76428    0.00000
  394      5.13675    0.00000
  395      5.26021    0.00000
  396      5.57336    0.00000
  397      5.62572    0.00000
  398      5.95335    0.00000
  399      6.07752    0.00000
  400      6.20125    0.00000
  401      6.32493    0.00000

Fermi level: -0.82772

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15963    2.66933
  1 O     0.00000   -0.07486   -1.13820
  2 O     0.45487   -0.02119   -0.65760
  3 O    -0.45487   -0.02119   -0.65760
  4 O     0.00000    0.03428    0.13494
  5 O     0.00000    0.17042   -0.82935
  6 O     0.38084    0.48248   -0.00825
  7 O    -0.38084    0.48248   -0.00825
  8 O     0.00000    0.06475    0.00260
  9 O     0.00000    0.01674    0.07519
 10 O     0.03608    0.01127    0.03492
 11 O    -0.03608    0.01127    0.03492
 12 O     0.00000    0.11957    0.00058
 13 O     0.02102    0.06697   -0.04545
 14 O    -0.02102    0.06697   -0.04545
 15 O     0.00000   -0.58472    0.03581
 16 O     0.00000   -0.47511    0.16840
 17 O    -0.71007    0.01601   -0.74640
 18 O     0.71007    0.01601   -0.74640
 19 O     0.00000   -0.01057   -0.06010
 20 O     0.00000   -0.61162    0.50196
 21 O    -1.38241    0.42842   -0.04382
 22 O     1.38241    0.42842   -0.04382
 23 O     0.00000   -0.02382   -0.01410
 24 O     0.00000   -0.00683    0.06381
 25 O    -0.01825    0.02093    0.00551
 26 O     0.01825    0.02093    0.00551
 27 O     0.00000   -0.03696   -0.07090
 28 O    -0.00128   -0.00259   -0.08218
 29 O     0.00128   -0.00259   -0.08218
 30 O     0.00000    0.61959    1.70963
 31 O    -0.00000    0.40137    0.98975
 32 O     0.44253    0.02724   -0.70047
 33 O    -0.44253    0.02724   -0.70047
 34 O     0.00000   -0.00400    0.04724
 35 O     0.00000    0.37951   -0.44206
 36 O    -0.06268   -0.91111   -0.03997
 37 O     0.06268   -0.91111   -0.03997
 38 O     0.00000    0.03890    0.09157
 39 O     0.00000   -0.03050    0.02782
 40 O     0.04587   -0.01057    0.07445
 41 O    -0.04587   -0.01057    0.07445
 42 O     0.00000   -0.09498   -0.03209
 43 O     0.02107    0.01287   -0.00427
 44 O    -0.02107    0.01287   -0.00427
 45 O     0.00000    0.06418    1.33419
 46 O     0.00000   -0.51620    0.82376
 47 O     0.00000    0.51978    0.80929
 48 Pt    0.00000    0.31555   -0.53132
 49 Ir    0.00000   -0.11422   -0.83214
 50 Rh    0.00000    0.04683    0.16200
 51 Ir    0.00000   -0.29006    0.03972
 52 Pd    0.00000    0.01510   -0.02557
 53 Ru    0.00000   -0.03673   -0.05035
 54 Pt    0.00000   -0.06283    0.09097
 55 Ru    0.00000   -0.02682    0.03047
 56 Rh    0.00000    0.07605    1.41943
 57 Pt    0.00000    0.12273   -0.83584
 58 Ir    0.00000   -0.77282   -0.02526
 59 Pt    0.00000    0.18239    0.29896
 60 Ru    0.00000    0.02424    0.12035
 61 Ru    0.00000    0.05997    0.07448
 62 Rh    0.00000    0.01165   -0.05793
 63 Ru    0.00000    0.06266    0.05868
 64 Pt    0.00000   -0.39983   -0.21521
 65 Ir    0.00000    0.06861   -1.02719
 66 Os    0.00000    0.68106   -0.46846
 67 Ru    0.00000    0.28398   -0.00169
 68 Pd    0.00000   -0.05495   -0.01730
 69 Ru    0.00000    0.01419    0.13985
 70 Pd    0.00000   -0.05903    0.19529
 71 Ir    0.00000   -0.11979    0.09490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.027238   16.522169    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.013300   19.942278    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.017425   18.936165    ( 0.0000,  0.0000,  0.0000)
  10 O      1.326319    1.706505   17.817300    ( 0.0000,  0.0000,  0.0000)
  11 O      5.184199    1.706505   17.817300    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.066619   22.372402    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530590    1.599401   21.126559    ( 0.0000,  0.0000,  0.0000)
  14 O      1.979927    1.599401   21.126559    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.174075   16.469997    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.177824   19.814031    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.197531   18.975240    ( 0.0000,  0.0000,  0.0000)
  25 O      1.323371    4.670968   17.814663    ( 0.0000,  0.0000,  0.0000)
  26 O      5.187147    4.670968   17.814663    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.171641   22.252531    ( 0.0000,  0.0000,  0.0000)
  28 O      4.553729    4.739741   21.134074    ( 0.0000,  0.0000,  0.0000)
  29 O      1.956789    4.739741   21.134074    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.349198   16.428202    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.378572   19.947834    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.353247   18.899951    ( 0.0000,  0.0000,  0.0000)
  40 O      1.361165    7.962787   17.794748    ( 0.0000,  0.0000,  0.0000)
  41 O      5.149353    7.962787   17.794748    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.320044   22.369370    ( 0.0000,  0.0000,  0.0000)
  43 O      4.530625    7.984463   21.357227    ( 0.0000,  0.0000,  0.0000)
  44 O      1.979892    7.984463   21.357227    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.031674   17.855059    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592064   17.754225    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.004512   21.107148    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.573390   21.195733    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.196900   17.871361    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.785717   17.760690    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.184229   20.953736    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.814472   21.198980    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.337693   17.845504    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.967840   17.741729    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.362913   21.085921    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.966726   21.176084    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:44:37  -2.56         -434.485886           
iter:   2  11:44:42  -1.54  -1.99  -528.093296           
iter:   3  11:44:48  -1.94  -1.19  -433.713924           
iter:   4  11:44:53  -2.94  -2.19  -433.177596           
iter:   5  11:44:59  -4.06  -2.54  -433.074250           
iter:   6  11:45:05  -4.44  -2.84  -433.061113           
iter:   7  11:45:10  -4.77  -2.86  -433.049039           
iter:   8  11:45:16  -5.15  -3.00  -433.041806           
iter:   9  11:45:21  -5.15  -3.19  -433.049124           
iter:  10  11:45:27  -5.15  -3.02  -433.038204           
iter:  11  11:45:32  -5.64  -3.32  -433.039714           
iter:  12  11:45:38  -5.44  -3.33  -433.036785           
iter:  13  11:45:44  -5.76  -3.52  -433.036734           
iter:  14  11:45:49  -6.26  -3.80  -433.036805           
iter:  15  11:45:55  -6.60  -3.91  -433.036943           
iter:  16  11:46:00  -6.96  -3.92  -433.036726           
iter:  17  11:46:06  -6.94  -3.91  -433.037373           
iter:  18  11:46:12  -7.12  -3.85  -433.036974           
iter:  19  11:46:17  -7.27  -4.11  -433.036832           
iter:  20  11:46:23  -7.40  -4.18  -433.036948           
iter:  21  11:46:28  -7.64  -4.30  -433.036943           

Converged after 21 iterations.

Dipole moment: (0.000000, -12.532177, 0.045873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.471751
Potential:     -125.496414
External:        +0.000000
XC:            -328.551930
Entropy (-ST):   -0.452726
Local:           -5.233988
--------------------------
Free energy:   -433.263306
Extrapolated:  -433.036943

Dipole-layer corrected work functions: 6.321882, 6.188375 eV

 Band  Eigenvalues  Occupancy
    0    -74.93155    2.00000
    1    -74.92669    2.00000
    2    -74.88696    2.00000
    3    -74.76625    2.00000
    4    -74.70529    2.00000
    5    -74.68921    2.00000
    6    -74.44309    2.00000
    7    -55.18096    2.00000
    8    -55.14199    2.00000
    9    -55.10537    2.00000
   10    -55.06015    2.00000
   11    -54.98082    2.00000
   12    -54.90880    2.00000
   13    -54.86158    2.00000
   14    -54.75923    2.00000
   15    -54.63983    2.00000
   16    -54.57505    2.00000
   17    -54.41791    2.00000
   18    -54.38459    2.00000
   19    -54.37078    2.00000
   20    -54.10861    2.00000
   21    -53.73955    2.00000
   22    -52.14768    2.00000
   23    -52.13041    2.00000
   24    -52.11752    2.00000
   25    -52.11120    2.00000
   26    -51.98214    2.00000
   27    -51.96979    2.00000
   28    -51.72421    2.00000
   29    -51.54672    2.00000
   30    -51.38218    2.00000
   31    -51.31274    2.00000
   32    -51.26490    2.00000
   33    -51.22947    2.00000
   34    -51.21618    2.00000
   35    -51.09142    2.00000
   36    -51.08658    2.00000
   37    -51.08340    2.00000
   38    -51.06403    2.00000
   39    -51.05472    2.00000
   40    -51.04183    2.00000
   41    -50.97281    2.00000
   42    -50.96923    2.00000
   43    -50.87050    2.00000
   44    -50.81410    2.00000
   45    -50.79317    2.00000
   46    -48.23303    2.00000
   47    -48.22099    2.00000
   48    -48.11050    2.00000
   49    -48.07561    2.00000
   50    -48.06321    2.00000
   51    -48.00296    2.00000
   52    -47.95737    2.00000
   53    -47.95211    2.00000
   54    -47.82834    2.00000
   55    -47.78019    2.00000
   56    -47.45496    2.00000
   57    -47.37727    2.00000
   58    -45.20350    2.00000
   59    -45.05475    2.00000
   60    -45.03188    2.00000
   61    -45.01138    2.00000
   62    -44.95366    2.00000
   63    -44.90799    2.00000
   64    -44.87537    2.00000
   65    -44.85027    2.00000
   66    -44.81376    2.00000
   67    -44.78767    2.00000
   68    -44.77493    2.00000
   69    -44.71103    2.00000
   70    -44.65278    2.00000
   71    -44.63438    2.00000
   72    -44.60877    2.00000
   73    -44.60297    2.00000
   74    -44.59070    2.00000
   75    -44.56733    2.00000
   76    -44.55057    2.00000
   77    -44.35653    2.00000
   78    -44.34771    2.00000
   79    -20.93927    2.00000
   80    -20.68226    2.00000
   81    -20.51181    2.00000
   82    -20.40373    2.00000
   83    -20.34823    2.00000
   84    -20.29051    2.00000
   85    -20.24131    2.00000
   86    -20.17819    2.00000
   87    -20.11322    2.00000
   88    -20.08673    2.00000
   89    -20.04306    2.00000
   90    -19.99633    2.00000
   91    -19.99214    2.00000
   92    -19.92762    2.00000
   93    -19.91976    2.00000
   94    -19.86700    2.00000
   95    -19.82833    2.00000
   96    -19.81571    2.00000
   97    -19.78143    2.00000
   98    -19.74584    2.00000
   99    -19.72371    2.00000
  100    -19.67696    2.00000
  101    -19.65846    2.00000
  102    -19.63074    2.00000
  103    -19.62646    2.00000
  104    -19.57059    2.00000
  105    -19.53666    2.00000
  106    -19.51997    2.00000
  107    -19.51306    2.00000
  108    -19.44731    2.00000
  109    -19.41888    2.00000
  110    -19.41315    2.00000
  111    -19.37723    2.00000
  112    -19.34162    2.00000
  113    -19.32697    2.00000
  114    -19.30811    2.00000
  115    -19.26621    2.00000
  116    -19.25817    2.00000
  117    -19.16364    2.00000
  118    -19.12033    2.00000
  119    -19.09524    2.00000
  120    -19.06865    2.00000
  121    -18.76661    2.00000
  122    -18.69307    2.00000
  123    -18.52265    2.00000
  124    -18.39398    2.00000
  125    -18.33500    2.00000
  126    -18.30430    2.00000
  127     -9.25019    2.00000
  128     -9.20761    2.00000
  129     -8.86000    2.00000
  130     -8.80436    2.00000
  131     -8.78051    2.00000
  132     -8.60776    2.00000
  133     -8.55139    2.00000
  134     -8.52472    2.00000
  135     -8.43902    2.00000
  136     -8.32228    2.00000
  137     -8.31207    2.00000
  138     -8.24524    2.00000
  139     -8.15239    2.00000
  140     -8.10635    2.00000
  141     -8.06602    2.00000
  142     -8.05645    2.00000
  143     -8.04247    2.00000
  144     -8.01291    2.00000
  145     -7.95920    2.00000
  146     -7.93704    2.00000
  147     -7.88637    2.00000
  148     -7.84918    2.00000
  149     -7.80289    2.00000
  150     -7.77824    2.00000
  151     -7.76690    2.00000
  152     -7.73351    2.00000
  153     -7.71292    2.00000
  154     -7.67465    2.00000
  155     -7.64253    2.00000
  156     -7.60320    2.00000
  157     -7.54118    2.00000
  158     -7.51760    2.00000
  159     -7.49794    2.00000
  160     -7.46438    2.00000
  161     -7.42398    2.00000
  162     -7.40474    2.00000
  163     -7.36566    2.00000
  164     -7.32295    2.00000
  165     -7.29409    2.00000
  166     -7.26411    2.00000
  167     -7.19496    2.00000
  168     -7.13310    2.00000
  169     -7.09140    2.00000
  170     -7.08108    2.00000
  171     -7.04090    2.00000
  172     -7.01421    2.00000
  173     -6.96495    2.00000
  174     -6.91705    2.00000
  175     -6.85749    2.00000
  176     -6.79880    2.00000
  177     -6.75247    2.00000
  178     -6.73250    2.00000
  179     -6.68899    2.00000
  180     -6.64931    2.00000
  181     -6.62821    2.00000
  182     -6.55876    2.00000
  183     -6.50877    2.00000
  184     -6.43027    2.00000
  185     -6.40803    2.00000
  186     -6.31503    2.00000
  187     -6.25885    2.00000
  188     -6.23218    2.00000
  189     -6.19279    2.00000
  190     -6.15315    2.00000
  191     -6.08355    2.00000
  192     -6.04290    2.00000
  193     -6.03599    2.00000
  194     -5.98678    2.00000
  195     -5.94365    2.00000
  196     -5.91264    2.00000
  197     -5.87943    2.00000
  198     -5.84155    2.00000
  199     -5.80796    2.00000
  200     -5.78058    2.00000
  201     -5.72857    2.00000
  202     -5.68313    2.00000
  203     -5.67056    2.00000
  204     -5.63284    2.00000
  205     -5.58601    2.00000
  206     -5.55826    2.00000
  207     -5.53897    2.00000
  208     -5.52236    2.00000
  209     -5.49378    2.00000
  210     -5.45749    2.00000
  211     -5.42866    2.00000
  212     -5.40088    2.00000
  213     -5.38868    2.00000
  214     -5.35762    2.00000
  215     -5.34020    2.00000
  216     -5.28104    2.00000
  217     -5.24678    2.00000
  218     -5.23693    2.00000
  219     -5.20510    2.00000
  220     -5.17716    2.00000
  221     -5.15055    2.00000
  222     -5.11806    2.00000
  223     -5.06489    2.00000
  224     -5.04098    2.00000
  225     -5.00740    2.00000
  226     -4.98271    2.00000
  227     -4.96622    2.00000
  228     -4.93403    2.00000
  229     -4.90058    2.00000
  230     -4.84581    2.00000
  231     -4.82522    2.00000
  232     -4.78825    2.00000
  233     -4.73974    2.00000
  234     -4.69208    2.00000
  235     -4.67092    2.00000
  236     -4.61909    2.00000
  237     -4.58470    2.00000
  238     -4.55213    2.00000
  239     -4.44668    2.00000
  240     -4.42778    2.00000
  241     -4.35268    2.00000
  242     -4.34151    2.00000
  243     -4.31484    2.00000
  244     -4.26617    2.00000
  245     -4.23103    2.00000
  246     -4.17629    2.00000
  247     -4.13935    2.00000
  248     -4.11016    2.00000
  249     -4.08482    2.00000
  250     -4.04798    2.00000
  251     -4.00051    2.00000
  252     -3.96016    2.00000
  253     -3.94726    2.00000
  254     -3.90467    2.00000
  255     -3.88029    2.00000
  256     -3.79016    2.00000
  257     -3.73223    2.00000
  258     -3.70111    2.00000
  259     -3.63727    2.00000
  260     -3.61556    2.00000
  261     -3.57816    2.00000
  262     -3.54931    2.00000
  263     -3.46341    2.00000
  264     -3.42983    2.00000
  265     -3.40696    2.00000
  266     -3.33266    2.00000
  267     -3.29062    2.00000
  268     -3.25882    2.00000
  269     -3.23608    2.00000
  270     -3.18710    2.00000
  271     -3.13752    2.00000
  272     -3.11333    2.00000
  273     -3.03738    2.00000
  274     -3.03054    2.00000
  275     -3.01939    2.00000
  276     -2.97138    2.00000
  277     -2.93231    2.00000
  278     -2.91821    2.00000
  279     -2.85512    2.00000
  280     -2.80981    2.00000
  281     -2.76640    2.00000
  282     -2.71717    2.00000
  283     -2.67961    2.00000
  284     -2.64821    2.00000
  285     -2.60786    2.00000
  286     -2.56540    2.00000
  287     -2.54477    2.00000
  288     -2.52668    2.00000
  289     -2.49396    2.00000
  290     -2.46181    2.00000
  291     -2.37061    2.00000
  292     -2.34227    2.00000
  293     -2.29344    2.00000
  294     -2.27447    2.00000
  295     -2.25140    2.00000
  296     -2.22813    2.00000
  297     -2.20500    2.00000
  298     -2.18519    2.00000
  299     -2.16883    2.00000
  300     -2.14216    2.00000
  301     -2.08889    2.00000
  302     -2.07914    2.00000
  303     -1.99057    2.00000
  304     -1.95983    2.00000
  305     -1.92497    2.00000
  306     -1.91644    2.00000
  307     -1.87625    2.00000
  308     -1.82974    2.00000
  309     -1.79826    2.00000
  310     -1.77600    2.00000
  311     -1.74324    2.00000
  312     -1.64127    2.00000
  313     -1.61417    2.00000
  314     -1.57453    2.00000
  315     -1.51390    2.00000
  316     -1.48226    2.00000
  317     -1.46507    1.99999
  318     -1.44514    1.99999
  319     -1.34510    1.99994
  320     -1.31798    1.99990
  321     -1.21561    1.99923
  322     -1.18745    1.99865
  323     -1.11410    1.99415
  324     -1.07459    1.98715
  325     -1.04443    1.97664
  326     -0.99820    1.94215
  327     -0.96176    1.88370
  328     -0.90255    1.66418
  329     -0.87246    1.46166
  330     -0.82349    1.00972
  331     -0.81123    0.88752
  332     -0.78315    0.62540
  333     -0.74012    0.32274
  334     -0.68454    0.11908
  335     -0.64974    0.06120
  336     -0.60139    0.02372
  337     -0.58335    0.01660
  338     -0.56427    0.01136
  339     -0.54387    0.00757
  340     -0.52712    0.00542
  341     -0.46383    0.00153
  342     -0.40357    0.00046
  343     -0.35404    0.00017
  344     -0.32680    0.00010
  345     -0.30287    0.00006
  346     -0.23603    0.00002
  347     -0.14696    0.00000
  348     -0.10391    0.00000
  349     -0.07157    0.00000
  350     -0.04725    0.00000
  351      0.00346    0.00000
  352      0.06587    0.00000
  353      0.14764    0.00000
  354      0.22815    0.00000
  355      0.42936    0.00000
  356      0.67526    0.00000
  357      0.69149    0.00000
  358      0.73838    0.00000
  359      0.87009    0.00000
  360      1.09464    0.00000
  361      1.14660    0.00000
  362      1.41535    0.00000
  363      1.51397    0.00000
  364      1.63677    0.00000
  365      1.64925    0.00000
  366      1.73337    0.00000
  367      1.77766    0.00000
  368      1.87148    0.00000
  369      1.93144    0.00000
  370      2.08354    0.00000
  371      2.15857    0.00000
  372      2.20697    0.00000
  373      2.31342    0.00000
  374      2.41790    0.00000
  375      2.48284    0.00000
  376      2.52377    0.00000
  377      2.57994    0.00000
  378      2.66853    0.00000
  379      2.80001    0.00000
  380      2.83835    0.00000
  381      2.86843    0.00000
  382      2.97468    0.00000
  383      2.99935    0.00000
  384      3.09117    0.00000
  385      3.21735    0.00000
  386      3.24774    0.00000
  387      3.35592    0.00000
  388      3.52162    0.00000
  389      3.63422    0.00000
  390      3.82310    0.00000
  391      4.11282    0.00000
  392      4.23141    0.00000
  393      4.76944    0.00000
  394      5.11463    0.00000
  395      5.25461    0.00000
  396      5.56492    0.00000
  397      5.62905    0.00000
  398      5.95219    0.00000
  399      6.07687    0.00000
  400      6.18908    0.00000
  401      6.31784    0.00000

Fermi level: -0.82252

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16086    2.65587
  1 O     0.00000   -0.08173   -1.13136
  2 O     0.45833   -0.02175   -0.65885
  3 O    -0.45833   -0.02175   -0.65885
  4 O     0.00000   -0.10389    0.01594
  5 O     0.00000    0.16265   -0.79289
  6 O     0.38298    0.48160   -0.00976
  7 O    -0.38298    0.48160   -0.00976
  8 O     0.00000   -0.05063   -0.03481
  9 O     0.00000    0.01266   -0.18681
 10 O    -0.07205   -0.03674   -0.00123
 11 O     0.07205   -0.03674   -0.00123
 12 O     0.00000   -0.04744   -0.06233
 13 O     0.01717   -0.04695    0.07551
 14 O    -0.01717   -0.04695    0.07551
 15 O     0.00000   -0.58478    0.03047
 16 O     0.00000   -0.46514    0.16841
 17 O    -0.70776    0.01703   -0.74716
 18 O     0.70776    0.01703   -0.74716
 19 O    -0.00000    0.08849    0.02535
 20 O     0.00000   -0.59702    0.54125
 21 O    -1.38297    0.42565   -0.03774
 22 O     1.38297    0.42565   -0.03774
 23 O     0.00000   -0.01315    0.10173
 24 O     0.00000    0.01244   -0.11924
 25 O     0.01113    0.11093   -0.02526
 26 O    -0.01113    0.11093   -0.02526
 27 O    -0.00000    0.04392   -0.10122
 28 O     0.06542    0.02288    0.04545
 29 O    -0.06542    0.02288    0.04545
 30 O     0.00000    0.62130    1.69664
 31 O    -0.00000    0.40167    1.00348
 32 O     0.44506    0.02720   -0.70133
 33 O    -0.44506    0.02720   -0.70133
 34 O     0.00000    0.06761   -0.01828
 35 O     0.00000    0.36746   -0.41471
 36 O    -0.06342   -0.90889   -0.02335
 37 O     0.06342   -0.90889   -0.02335
 38 O     0.00000   -0.07271   -0.07888
 39 O     0.00000    0.05938   -0.00371
 40 O     0.05799   -0.03865    0.04973
 41 O    -0.05799   -0.03865    0.04973
 42 O     0.00000    0.00512    0.04522
 43 O     0.11529   -0.05266   -0.04066
 44 O    -0.11529   -0.05266   -0.04066
 45 O     0.00000    0.06322    1.32431
 46 O     0.00000   -0.51306    0.81696
 47 O     0.00000    0.51756    0.80409
 48 Pt    0.00000    0.31531   -0.54329
 49 Ir    0.00000   -0.10905   -0.83097
 50 Rh    0.00000    0.06035    0.28057
 51 Ir    0.00000   -0.28066    0.04533
 52 Pd    0.00000    0.10069    0.04663
 53 Ru    0.00000    0.01053    0.15178
 54 Pt    0.00000    0.02735   -0.08381
 55 Ru    0.00000    0.01867   -0.00814
 56 Rh    0.00000    0.07524    1.41475
 57 Pt    0.00000    0.11716   -0.83681
 58 Ir    0.00000   -0.79332   -0.02430
 59 Pt    0.00000    0.17492    0.29813
 60 Ru    0.00000   -0.16499   -0.00559
 61 Ru    0.00000   -0.24154    0.04340
 62 Rh    0.00000    0.08383    0.01392
 63 Ru    0.00000   -0.08056   -0.02483
 64 Pt    0.00000   -0.40097   -0.21464
 65 Ir    0.00000    0.06617   -1.02020
 66 Os    0.00000    0.68648   -0.38691
 67 Ru    0.00000    0.28540    0.00844
 68 Pd    0.00000    0.05101    0.05184
 69 Ru    0.00000    0.12484    0.12465
 70 Pd    0.00000   -0.02980    0.05388
 71 Ir    0.00000    0.22997    0.10570

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.024998   16.518031    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.013100   19.938725    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.017172   18.927198    ( 0.0000,  0.0000,  0.0000)
  10 O      1.324275    1.704643   17.814671    ( 0.0000,  0.0000,  0.0000)
  11 O      5.186243    1.704643   17.814671    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.059755   22.368694    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530083    1.597024   21.131547    ( 0.0000,  0.0000,  0.0000)
  14 O      1.980435    1.597024   21.131547    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.175296   16.471084    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.177936   19.815933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.196453   18.973101    ( 0.0000,  0.0000,  0.0000)
  25 O      1.323345    4.671593   17.812445    ( 0.0000,  0.0000,  0.0000)
  26 O      5.187173    4.671593   17.812445    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.173718   22.251818    ( 0.0000,  0.0000,  0.0000)
  28 O      4.553595    4.740998   21.140151    ( 0.0000,  0.0000,  0.0000)
  29 O      1.956923    4.740998   21.140151    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.349624   16.425976    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.375162   19.941482    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.354383   18.894464    ( 0.0000,  0.0000,  0.0000)
  40 O      1.360415    7.962728   17.789148    ( 0.0000,  0.0000,  0.0000)
  41 O      5.150103    7.962728   17.789148    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.325631   22.365913    ( 0.0000,  0.0000,  0.0000)
  43 O      4.531891    7.983955   21.348768    ( 0.0000,  0.0000,  0.0000)
  44 O      1.978626    7.983955   21.348768    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.031892   17.854006    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592733   17.753912    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.004224   21.100729    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.572811   21.195623    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.194766   17.868487    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.781635   17.758493    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.185505   20.956997    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.814009   21.197513    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.338745   17.844135    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.968681   17.736084    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.363587   21.076058    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.969344   21.169916    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:46:37  -3.44         -433.068604           
iter:   2  11:46:43  -3.95  -2.84  -433.145824           
iter:   3  11:46:48  -4.12  -2.61  -433.348414           
iter:   4  11:46:54  -4.44  -2.36  -433.041241           
iter:   5  11:46:59  -5.49  -3.27  -433.044085           
iter:   6  11:47:05  -5.71  -3.23  -433.039758           
iter:   7  11:47:11  -5.83  -3.55  -433.039029           
iter:   8  11:47:16  -6.31  -3.46  -433.039160           
iter:   9  11:47:22  -6.04  -3.63  -433.038962           
iter:  10  11:47:27  -6.04  -3.76  -433.038640           
iter:  11  11:47:33  -6.52  -3.95  -433.038462           
iter:  12  11:47:39  -6.46  -3.73  -433.039333           
iter:  13  11:47:44  -6.88  -3.83  -433.039063           
iter:  14  11:47:50  -7.16  -3.97  -433.038824           
iter:  15  11:47:55  -7.38  -4.18  -433.038740           
iter:  16  11:48:01  -7.86  -4.28  -433.038734           

Converged after 16 iterations.

Dipole moment: (0.000000, -11.778971, 0.044263) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +27.024357
Potential:     -125.942257
External:        +0.000000
XC:            -328.651238
Entropy (-ST):   -0.453774
Local:           -5.242709
--------------------------
Free energy:   -433.265621
Extrapolated:  -433.038734

Dipole-layer corrected work functions: 6.322077, 6.193257 eV

 Band  Eigenvalues  Occupancy
    0    -74.92727    2.00000
    1    -74.92108    2.00000
    2    -74.89091    2.00000
    3    -74.76602    2.00000
    4    -74.70851    2.00000
    5    -74.68461    2.00000
    6    -74.44486    2.00000
    7    -55.18343    2.00000
    8    -55.14446    2.00000
    9    -55.10686    2.00000
   10    -55.06202    2.00000
   11    -54.98357    2.00000
   12    -54.90999    2.00000
   13    -54.86266    2.00000
   14    -54.76119    2.00000
   15    -54.64085    2.00000
   16    -54.57609    2.00000
   17    -54.41954    2.00000
   18    -54.38307    2.00000
   19    -54.37183    2.00000
   20    -54.10933    2.00000
   21    -53.73680    2.00000
   22    -52.16140    2.00000
   23    -52.14351    2.00000
   24    -52.13303    2.00000
   25    -52.12457    2.00000
   26    -51.99672    2.00000
   27    -51.98137    2.00000
   28    -51.73136    2.00000
   29    -51.55506    2.00000
   30    -51.38357    2.00000
   31    -51.31392    2.00000
   32    -51.26623    2.00000
   33    -51.23899    2.00000
   34    -51.21599    2.00000
   35    -51.09783    2.00000
   36    -51.09616    2.00000
   37    -51.08821    2.00000
   38    -51.06481    2.00000
   39    -51.05634    2.00000
   40    -51.04280    2.00000
   41    -50.97227    2.00000
   42    -50.97017    2.00000
   43    -50.87143    2.00000
   44    -50.82373    2.00000
   45    -50.79412    2.00000
   46    -48.23831    2.00000
   47    -48.22651    2.00000
   48    -48.11172    2.00000
   49    -48.06869    2.00000
   50    -48.06404    2.00000
   51    -47.98370    2.00000
   52    -47.95900    2.00000
   53    -47.95773    2.00000
   54    -47.81414    2.00000
   55    -47.78160    2.00000
   56    -47.45856    2.00000
   57    -47.38171    2.00000
   58    -45.20458    2.00000
   59    -45.05194    2.00000
   60    -45.02668    2.00000
   61    -45.00180    2.00000
   62    -44.95571    2.00000
   63    -44.90158    2.00000
   64    -44.86939    2.00000
   65    -44.84580    2.00000
   66    -44.80416    2.00000
   67    -44.78941    2.00000
   68    -44.78015    2.00000
   69    -44.71689    2.00000
   70    -44.65790    2.00000
   71    -44.63617    2.00000
   72    -44.60947    2.00000
   73    -44.60209    2.00000
   74    -44.59597    2.00000
   75    -44.56016    2.00000
   76    -44.55407    2.00000
   77    -44.35820    2.00000
   78    -44.34970    2.00000
   79    -20.94252    2.00000
   80    -20.68442    2.00000
   81    -20.51615    2.00000
   82    -20.40818    2.00000
   83    -20.35035    2.00000
   84    -20.29290    2.00000
   85    -20.24484    2.00000
   86    -20.18085    2.00000
   87    -20.11573    2.00000
   88    -20.08909    2.00000
   89    -20.04666    2.00000
   90    -19.99811    2.00000
   91    -19.99572    2.00000
   92    -19.92993    2.00000
   93    -19.92163    2.00000
   94    -19.86774    2.00000
   95    -19.83112    2.00000
   96    -19.81825    2.00000
   97    -19.78452    2.00000
   98    -19.74897    2.00000
   99    -19.72718    2.00000
  100    -19.67781    2.00000
  101    -19.66033    2.00000
  102    -19.63378    2.00000
  103    -19.62971    2.00000
  104    -19.57597    2.00000
  105    -19.54311    2.00000
  106    -19.52508    2.00000
  107    -19.51681    2.00000
  108    -19.45263    2.00000
  109    -19.41894    2.00000
  110    -19.41401    2.00000
  111    -19.37764    2.00000
  112    -19.34713    2.00000
  113    -19.32869    2.00000
  114    -19.31390    2.00000
  115    -19.27176    2.00000
  116    -19.26234    2.00000
  117    -19.16483    2.00000
  118    -19.12366    2.00000
  119    -19.09787    2.00000
  120    -19.06744    2.00000
  121    -18.76388    2.00000
  122    -18.68837    2.00000
  123    -18.52156    2.00000
  124    -18.39554    2.00000
  125    -18.33620    2.00000
  126    -18.30538    2.00000
  127     -9.25153    2.00000
  128     -9.21000    2.00000
  129     -8.86637    2.00000
  130     -8.80912    2.00000
  131     -8.78192    2.00000
  132     -8.61002    2.00000
  133     -8.55349    2.00000
  134     -8.53102    2.00000
  135     -8.44060    2.00000
  136     -8.32537    2.00000
  137     -8.31450    2.00000
  138     -8.24810    2.00000
  139     -8.15577    2.00000
  140     -8.10861    2.00000
  141     -8.07016    2.00000
  142     -8.05747    2.00000
  143     -8.04276    2.00000
  144     -8.01746    2.00000
  145     -7.96409    2.00000
  146     -7.94143    2.00000
  147     -7.88944    2.00000
  148     -7.85355    2.00000
  149     -7.80631    2.00000
  150     -7.78023    2.00000
  151     -7.76864    2.00000
  152     -7.73742    2.00000
  153     -7.71672    2.00000
  154     -7.67691    2.00000
  155     -7.64431    2.00000
  156     -7.60652    2.00000
  157     -7.54425    2.00000
  158     -7.51924    2.00000
  159     -7.50587    2.00000
  160     -7.46711    2.00000
  161     -7.42991    2.00000
  162     -7.40407    2.00000
  163     -7.37073    2.00000
  164     -7.32751    2.00000
  165     -7.29524    2.00000
  166     -7.27001    2.00000
  167     -7.20103    2.00000
  168     -7.13249    2.00000
  169     -7.09395    2.00000
  170     -7.08373    2.00000
  171     -7.04410    2.00000
  172     -7.01945    2.00000
  173     -6.97087    2.00000
  174     -6.92054    2.00000
  175     -6.86123    2.00000
  176     -6.80043    2.00000
  177     -6.75399    2.00000
  178     -6.73479    2.00000
  179     -6.69137    2.00000
  180     -6.65229    2.00000
  181     -6.63144    2.00000
  182     -6.56110    2.00000
  183     -6.51188    2.00000
  184     -6.43367    2.00000
  185     -6.40947    2.00000
  186     -6.31523    2.00000
  187     -6.25956    2.00000
  188     -6.23225    2.00000
  189     -6.19492    2.00000
  190     -6.15338    2.00000
  191     -6.08613    2.00000
  192     -6.04250    2.00000
  193     -6.03822    2.00000
  194     -5.98925    2.00000
  195     -5.94552    2.00000
  196     -5.91416    2.00000
  197     -5.88146    2.00000
  198     -5.84541    2.00000
  199     -5.81128    2.00000
  200     -5.78279    2.00000
  201     -5.72960    2.00000
  202     -5.68508    2.00000
  203     -5.67362    2.00000
  204     -5.63584    2.00000
  205     -5.58882    2.00000
  206     -5.56021    2.00000
  207     -5.54133    2.00000
  208     -5.52276    2.00000
  209     -5.49613    2.00000
  210     -5.45987    2.00000
  211     -5.43182    2.00000
  212     -5.40316    2.00000
  213     -5.39029    2.00000
  214     -5.36041    2.00000
  215     -5.34289    2.00000
  216     -5.28371    2.00000
  217     -5.24976    2.00000
  218     -5.24196    2.00000
  219     -5.20682    2.00000
  220     -5.18001    2.00000
  221     -5.15351    2.00000
  222     -5.12149    2.00000
  223     -5.06881    2.00000
  224     -5.04372    2.00000
  225     -5.00924    2.00000
  226     -4.98549    2.00000
  227     -4.96845    2.00000
  228     -4.93665    2.00000
  229     -4.90472    2.00000
  230     -4.85083    2.00000
  231     -4.82769    2.00000
  232     -4.79164    2.00000
  233     -4.74272    2.00000
  234     -4.69375    2.00000
  235     -4.67063    2.00000
  236     -4.61969    2.00000
  237     -4.58817    2.00000
  238     -4.55580    2.00000
  239     -4.44897    2.00000
  240     -4.43010    2.00000
  241     -4.35505    2.00000
  242     -4.34346    2.00000
  243     -4.31692    2.00000
  244     -4.26689    2.00000
  245     -4.23506    2.00000
  246     -4.17760    2.00000
  247     -4.14086    2.00000
  248     -4.11288    2.00000
  249     -4.08599    2.00000
  250     -4.04813    2.00000
  251     -3.99971    2.00000
  252     -3.96195    2.00000
  253     -3.95057    2.00000
  254     -3.90650    2.00000
  255     -3.88385    2.00000
  256     -3.79209    2.00000
  257     -3.73576    2.00000
  258     -3.70045    2.00000
  259     -3.63892    2.00000
  260     -3.61626    2.00000
  261     -3.57943    2.00000
  262     -3.55073    2.00000
  263     -3.46540    2.00000
  264     -3.43065    2.00000
  265     -3.40802    2.00000
  266     -3.33533    2.00000
  267     -3.29386    2.00000
  268     -3.26028    2.00000
  269     -3.23739    2.00000
  270     -3.18894    2.00000
  271     -3.14043    2.00000
  272     -3.11556    2.00000
  273     -3.04242    2.00000
  274     -3.03387    2.00000
  275     -3.02072    2.00000
  276     -2.97248    2.00000
  277     -2.93582    2.00000
  278     -2.92037    2.00000
  279     -2.85657    2.00000
  280     -2.81200    2.00000
  281     -2.76835    2.00000
  282     -2.71767    2.00000
  283     -2.67908    2.00000
  284     -2.64952    2.00000
  285     -2.60963    2.00000
  286     -2.56725    2.00000
  287     -2.54482    2.00000
  288     -2.52935    2.00000
  289     -2.49427    2.00000
  290     -2.46358    2.00000
  291     -2.37292    2.00000
  292     -2.34524    2.00000
  293     -2.29383    2.00000
  294     -2.27657    2.00000
  295     -2.25218    2.00000
  296     -2.23005    2.00000
  297     -2.20666    2.00000
  298     -2.18629    2.00000
  299     -2.17071    2.00000
  300     -2.14383    2.00000
  301     -2.09068    2.00000
  302     -2.08027    2.00000
  303     -1.99346    2.00000
  304     -1.96045    2.00000
  305     -1.92912    2.00000
  306     -1.92007    2.00000
  307     -1.87875    2.00000
  308     -1.83021    2.00000
  309     -1.80096    2.00000
  310     -1.77651    2.00000
  311     -1.74461    2.00000
  312     -1.64215    2.00000
  313     -1.61652    2.00000
  314     -1.57659    2.00000
  315     -1.51682    2.00000
  316     -1.48427    2.00000
  317     -1.46814    1.99999
  318     -1.44723    1.99999
  319     -1.34728    1.99994
  320     -1.31956    1.99990
  321     -1.21745    1.99924
  322     -1.18767    1.99862
  323     -1.11639    1.99425
  324     -1.07547    1.98702
  325     -1.04592    1.97669
  326     -0.99980    1.94237
  327     -0.96297    1.88330
  328     -0.90390    1.66396
  329     -0.87332    1.45739
  330     -0.82492    1.01001
  331     -0.81280    0.88934
  332     -0.78415    0.62204
  333     -0.74195    0.32512
  334     -0.68631    0.11995
  335     -0.65194    0.06217
  336     -0.60331    0.02397
  337     -0.58638    0.01714
  338     -0.56704    0.01168
  339     -0.54664    0.00778
  340     -0.53121    0.00572
  341     -0.46741    0.00160
  342     -0.40379    0.00045
  343     -0.35499    0.00017
  344     -0.32743    0.00010
  345     -0.30470    0.00006
  346     -0.23789    0.00002
  347     -0.14942    0.00000
  348     -0.10601    0.00000
  349     -0.07399    0.00000
  350     -0.04869    0.00000
  351      0.00344    0.00000
  352      0.06498    0.00000
  353      0.14664    0.00000
  354      0.22488    0.00000
  355      0.42656    0.00000
  356      0.67437    0.00000
  357      0.69046    0.00000
  358      0.73928    0.00000
  359      0.86585    0.00000
  360      1.09411    0.00000
  361      1.14650    0.00000
  362      1.41279    0.00000
  363      1.51302    0.00000
  364      1.63604    0.00000
  365      1.65003    0.00000
  366      1.73264    0.00000
  367      1.78123    0.00000
  368      1.87299    0.00000
  369      1.93036    0.00000
  370      2.08593    0.00000
  371      2.15826    0.00000
  372      2.21180    0.00000
  373      2.31213    0.00000
  374      2.41569    0.00000
  375      2.48257    0.00000
  376      2.52375    0.00000
  377      2.57864    0.00000
  378      2.67044    0.00000
  379      2.80062    0.00000
  380      2.84222    0.00000
  381      2.86883    0.00000
  382      2.97669    0.00000
  383      3.00282    0.00000
  384      3.08840    0.00000
  385      3.21534    0.00000
  386      3.24598    0.00000
  387      3.35279    0.00000
  388      3.51701    0.00000
  389      3.63016    0.00000
  390      3.82296    0.00000
  391      4.11454    0.00000
  392      4.23764    0.00000
  393      4.76825    0.00000
  394      5.12336    0.00000
  395      5.25695    0.00000
  396      5.56745    0.00000
  397      5.62840    0.00000
  398      5.95130    0.00000
  399      6.07598    0.00000
  400      6.18985    0.00000
  401      6.31703    0.00000

Fermi level: -0.82391

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16031    2.66408
  1 O     0.00000   -0.07927   -1.13431
  2 O     0.45768   -0.02308   -0.66073
  3 O    -0.45768   -0.02308   -0.66073
  4 O     0.00000   -0.04284    0.05782
  5 O     0.00000    0.16821   -0.80631
  6 O     0.37986    0.48169   -0.00673
  7 O    -0.37986    0.48169   -0.00673
  8 O     0.00000    0.01024   -0.03733
  9 O     0.00000    0.01610   -0.08386
 10 O    -0.02927   -0.02035    0.01603
 11 O     0.02927   -0.02035    0.01603
 12 O     0.00000    0.02313   -0.03584
 13 O     0.02339    0.00115    0.02039
 14 O    -0.02339    0.00115    0.02039
 15 O     0.00000   -0.58411    0.03163
 16 O     0.00000   -0.46815    0.16777
 17 O    -0.70954    0.01736   -0.74840
 18 O     0.70954    0.01736   -0.74840
 19 O     0.00000    0.04691   -0.01719
 20 O     0.00000   -0.60115    0.52495
 21 O    -1.38272    0.42619   -0.03976
 22 O     1.38272    0.42619   -0.03976
 23 O     0.00000   -0.02193    0.05273
 24 O     0.00000   -0.00005   -0.01729
 25 O    -0.00463    0.07775   -0.01430
 26 O     0.00463    0.07775   -0.01430
 27 O     0.00000    0.00905   -0.08844
 28 O     0.04357    0.01922   -0.01600
 29 O    -0.04357    0.01922   -0.01600
 30 O     0.00000    0.62160    1.70545
 31 O    -0.00000    0.40063    0.99871
 32 O     0.44485    0.02794   -0.70216
 33 O    -0.44485    0.02794   -0.70216
 34 O     0.00000    0.03418    0.00872
 35 O     0.00000    0.36861   -0.42584
 36 O    -0.06347   -0.90906   -0.03140
 37 O     0.06347   -0.90906   -0.03140
 38 O     0.00000   -0.02964   -0.01058
 39 O     0.00000    0.02424   -0.00982
 40 O     0.05481   -0.02636    0.06296
 41 O    -0.05481   -0.02636    0.06296
 42 O     0.00000   -0.03480    0.00065
 43 O     0.07157   -0.03237   -0.03583
 44 O    -0.07157   -0.03237   -0.03583
 45 O     0.00000    0.06322    1.32840
 46 O     0.00000   -0.51316    0.82050
 47 O     0.00000    0.51776    0.80666
 48 Pt    0.00000    0.31561   -0.54086
 49 Ir    0.00000   -0.11068   -0.83496
 50 Rh    0.00000    0.05982    0.22407
 51 Ir    0.00000   -0.28190    0.04397
 52 Pd    0.00000    0.06177    0.02275
 53 Ru    0.00000   -0.02641    0.06246
 54 Pt    0.00000   -0.02235   -0.03164
 55 Ru    0.00000    0.00403    0.01568
 56 Rh    0.00000    0.07644    1.41374
 57 Pt    0.00000    0.11904   -0.83937
 58 Ir    0.00000   -0.78746   -0.01742
 59 Pt    0.00000    0.17600    0.30067
 60 Ru    0.00000   -0.07468    0.07166
 61 Ru    0.00000   -0.08133    0.05785
 62 Rh    0.00000    0.03855   -0.05307
 63 Ru    0.00000   -0.00210    0.01426
 64 Pt    0.00000   -0.40167   -0.21579
 65 Ir    0.00000    0.06682   -1.02689
 66 Os    0.00000    0.67981   -0.43087
 67 Ru    0.00000    0.28480    0.00538
 68 Pd    0.00000    0.00217    0.02424
 69 Ru    0.00000    0.06947    0.15431
 70 Pd    0.00000   -0.03376    0.10238
 71 Ir    0.00000    0.05072    0.08570

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.022561   16.523878    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014259   19.937806    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.018068   18.931308    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322542    1.705286   17.818988    ( 0.0000,  0.0000,  0.0000)
  11 O      5.187976    1.705286   17.818988    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.066795   22.370031    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530666    1.598768   21.129178    ( 0.0000,  0.0000,  0.0000)
  14 O      1.979851    1.598768   21.129178    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.178878   16.470828    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.175612   19.819137    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.199231   18.972352    ( 0.0000,  0.0000,  0.0000)
  25 O      1.323258    4.678132   17.814039    ( 0.0000,  0.0000,  0.0000)
  26 O      5.187260    4.678132   17.814039    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.172759   22.245134    ( 0.0000,  0.0000,  0.0000)
  28 O      4.556300    4.741340   21.132556    ( 0.0000,  0.0000,  0.0000)
  29 O      1.954218    4.741340   21.132556    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.352504   16.429421    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.374762   19.945113    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355996   18.903811    ( 0.0000,  0.0000,  0.0000)
  40 O      1.363088    7.959874   17.800067    ( 0.0000,  0.0000,  0.0000)
  41 O      5.147430    7.959874   17.800067    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.318661   22.371078    ( 0.0000,  0.0000,  0.0000)
  43 O      4.535382    7.981786   21.349009    ( 0.0000,  0.0000,  0.0000)
  44 O      1.975135    7.981786   21.349009    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.036883   17.856478    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.591550   17.760932    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.006195   21.104795    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.574151   21.191571    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.188182   17.873627    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.774780   17.761783    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187309   20.952042    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.814526   21.194650    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.339642   17.847791    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.974293   17.752985    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.360286   21.098382    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970991   21.176649    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:48:10  -2.87         -433.783753           
iter:   2  11:48:15  -1.84  -2.13  -488.017949           
iter:   3  11:48:21  -2.21  -1.32  -433.380670           
iter:   4  11:48:26  -3.26  -2.34  -433.080367           
iter:   5  11:48:32  -4.34  -2.78  -433.074837           
iter:   6  11:48:38  -4.68  -2.81  -433.048465           
iter:   7  11:48:43  -4.98  -3.08  -433.043763           
iter:   8  11:48:49  -5.44  -3.26  -433.043984           
iter:   9  11:48:54  -5.45  -3.25  -433.044292           
iter:  10  11:49:00  -5.74  -3.12  -433.042909           
iter:  11  11:49:05  -5.89  -3.33  -433.039822           
iter:  12  11:49:11  -6.21  -3.53  -433.039868           
iter:  13  11:49:17  -6.04  -3.51  -433.040062           
iter:  14  11:49:22  -6.16  -3.81  -433.039470           
iter:  15  11:49:28  -6.58  -3.76  -433.039500           
iter:  16  11:49:33  -6.94  -3.89  -433.039661           
iter:  17  11:49:39  -7.23  -4.08  -433.039462           
iter:  18  11:49:45  -7.40  -3.91  -433.039575           
iter:  19  11:49:50  -7.19  -4.03  -433.039731           
iter:  20  11:49:56  -7.63  -4.26  -433.039585           

Converged after 20 iterations.

Dipole moment: (0.000000, -12.438738, 0.047925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.098704
Potential:     -125.108959
External:        +0.000000
XC:            -328.564029
Entropy (-ST):   -0.455275
Local:           -5.237664
--------------------------
Free energy:   -433.267223
Extrapolated:  -433.039585

Dipole-layer corrected work functions: 6.324053, 6.184575 eV

 Band  Eigenvalues  Occupancy
    0    -74.93853    2.00000
    1    -74.93182    2.00000
    2    -74.91512    2.00000
    3    -74.75739    2.00000
    4    -74.70944    2.00000
    5    -74.67247    2.00000
    6    -74.44177    2.00000
    7    -55.18040    2.00000
    8    -55.14176    2.00000
    9    -55.10443    2.00000
   10    -55.05818    2.00000
   11    -54.98062    2.00000
   12    -54.90699    2.00000
   13    -54.85920    2.00000
   14    -54.75788    2.00000
   15    -54.63837    2.00000
   16    -54.57227    2.00000
   17    -54.41605    2.00000
   18    -54.38038    2.00000
   19    -54.36730    2.00000
   20    -54.10639    2.00000
   21    -53.72920    2.00000
   22    -52.15780    2.00000
   23    -52.14529    2.00000
   24    -52.14090    2.00000
   25    -52.12472    2.00000
   26    -52.00102    2.00000
   27    -51.98633    2.00000
   28    -51.73150    2.00000
   29    -51.55783    2.00000
   30    -51.37936    2.00000
   31    -51.30937    2.00000
   32    -51.26349    2.00000
   33    -51.25178    2.00000
   34    -51.21498    2.00000
   35    -51.09348    2.00000
   36    -51.08445    2.00000
   37    -51.08023    2.00000
   38    -51.06373    2.00000
   39    -51.05176    2.00000
   40    -51.03888    2.00000
   41    -50.96985    2.00000
   42    -50.96701    2.00000
   43    -50.86785    2.00000
   44    -50.83047    2.00000
   45    -50.78994    2.00000
   46    -48.23103    2.00000
   47    -48.22096    2.00000
   48    -48.10797    2.00000
   49    -48.07133    2.00000
   50    -48.06174    2.00000
   51    -47.99555    2.00000
   52    -47.95588    2.00000
   53    -47.95423    2.00000
   54    -47.82197    2.00000
   55    -47.77746    2.00000
   56    -47.45834    2.00000
   57    -47.38280    2.00000
   58    -45.22655    2.00000
   59    -45.06897    2.00000
   60    -45.01381    2.00000
   61    -45.01268    2.00000
   62    -44.95341    2.00000
   63    -44.91174    2.00000
   64    -44.86245    2.00000
   65    -44.85144    2.00000
   66    -44.81482    2.00000
   67    -44.80259    2.00000
   68    -44.80229    2.00000
   69    -44.73247    2.00000
   70    -44.66247    2.00000
   71    -44.63315    2.00000
   72    -44.60231    2.00000
   73    -44.59496    2.00000
   74    -44.59114    2.00000
   75    -44.56274    2.00000
   76    -44.54343    2.00000
   77    -44.35466    2.00000
   78    -44.34665    2.00000
   79    -20.93503    2.00000
   80    -20.67928    2.00000
   81    -20.50352    2.00000
   82    -20.40413    2.00000
   83    -20.34985    2.00000
   84    -20.28805    2.00000
   85    -20.23617    2.00000
   86    -20.18089    2.00000
   87    -20.11179    2.00000
   88    -20.08457    2.00000
   89    -20.03634    2.00000
   90    -19.99508    2.00000
   91    -19.99273    2.00000
   92    -19.92803    2.00000
   93    -19.92006    2.00000
   94    -19.86926    2.00000
   95    -19.82848    2.00000
   96    -19.81512    2.00000
   97    -19.78444    2.00000
   98    -19.74472    2.00000
   99    -19.72547    2.00000
  100    -19.67984    2.00000
  101    -19.65873    2.00000
  102    -19.63560    2.00000
  103    -19.62481    2.00000
  104    -19.58491    2.00000
  105    -19.54626    2.00000
  106    -19.52324    2.00000
  107    -19.51325    2.00000
  108    -19.46783    2.00000
  109    -19.41709    2.00000
  110    -19.41167    2.00000
  111    -19.37132    2.00000
  112    -19.36070    2.00000
  113    -19.32809    2.00000
  114    -19.31509    2.00000
  115    -19.27027    2.00000
  116    -19.25530    2.00000
  117    -19.17480    2.00000
  118    -19.10915    2.00000
  119    -19.08715    2.00000
  120    -19.08168    2.00000
  121    -18.76988    2.00000
  122    -18.68489    2.00000
  123    -18.52342    2.00000
  124    -18.39126    2.00000
  125    -18.33281    2.00000
  126    -18.30214    2.00000
  127     -9.24759    2.00000
  128     -9.20647    2.00000
  129     -8.85110    2.00000
  130     -8.80067    2.00000
  131     -8.77789    2.00000
  132     -8.60622    2.00000
  133     -8.56191    2.00000
  134     -8.52220    2.00000
  135     -8.43625    2.00000
  136     -8.31955    2.00000
  137     -8.31381    2.00000
  138     -8.24358    2.00000
  139     -8.14934    2.00000
  140     -8.10316    2.00000
  141     -8.06421    2.00000
  142     -8.05405    2.00000
  143     -8.04686    2.00000
  144     -8.01271    2.00000
  145     -7.96522    2.00000
  146     -7.94035    2.00000
  147     -7.88571    2.00000
  148     -7.85101    2.00000
  149     -7.80298    2.00000
  150     -7.78305    2.00000
  151     -7.77016    2.00000
  152     -7.73422    2.00000
  153     -7.71449    2.00000
  154     -7.67352    2.00000
  155     -7.64197    2.00000
  156     -7.60485    2.00000
  157     -7.54029    2.00000
  158     -7.52650    2.00000
  159     -7.50454    2.00000
  160     -7.46696    2.00000
  161     -7.42743    2.00000
  162     -7.40759    2.00000
  163     -7.36631    2.00000
  164     -7.32478    2.00000
  165     -7.30013    2.00000
  166     -7.26948    2.00000
  167     -7.20380    2.00000
  168     -7.14252    2.00000
  169     -7.09985    2.00000
  170     -7.08971    2.00000
  171     -7.04683    2.00000
  172     -7.02039    2.00000
  173     -6.96902    2.00000
  174     -6.91917    2.00000
  175     -6.86171    2.00000
  176     -6.79834    2.00000
  177     -6.75496    2.00000
  178     -6.73345    2.00000
  179     -6.69043    2.00000
  180     -6.64970    2.00000
  181     -6.62746    2.00000
  182     -6.55719    2.00000
  183     -6.50839    2.00000
  184     -6.42903    2.00000
  185     -6.40678    2.00000
  186     -6.31708    2.00000
  187     -6.25767    2.00000
  188     -6.23532    2.00000
  189     -6.19050    2.00000
  190     -6.15586    2.00000
  191     -6.08522    2.00000
  192     -6.04656    2.00000
  193     -6.03716    2.00000
  194     -5.98461    2.00000
  195     -5.94346    2.00000
  196     -5.91260    2.00000
  197     -5.87980    2.00000
  198     -5.83976    2.00000
  199     -5.80684    2.00000
  200     -5.77895    2.00000
  201     -5.72935    2.00000
  202     -5.68352    2.00000
  203     -5.66688    2.00000
  204     -5.63559    2.00000
  205     -5.58371    2.00000
  206     -5.55625    2.00000
  207     -5.54399    2.00000
  208     -5.52020    2.00000
  209     -5.49410    2.00000
  210     -5.45590    2.00000
  211     -5.42863    2.00000
  212     -5.40109    2.00000
  213     -5.38835    2.00000
  214     -5.35982    2.00000
  215     -5.34021    2.00000
  216     -5.28254    2.00000
  217     -5.24601    2.00000
  218     -5.23696    2.00000
  219     -5.20713    2.00000
  220     -5.17313    2.00000
  221     -5.15423    2.00000
  222     -5.11953    2.00000
  223     -5.06862    2.00000
  224     -5.04216    2.00000
  225     -5.00870    2.00000
  226     -4.98582    2.00000
  227     -4.96503    2.00000
  228     -4.93645    2.00000
  229     -4.90883    2.00000
  230     -4.85094    2.00000
  231     -4.82481    2.00000
  232     -4.78623    2.00000
  233     -4.74404    2.00000
  234     -4.69369    2.00000
  235     -4.67232    2.00000
  236     -4.62132    2.00000
  237     -4.59000    2.00000
  238     -4.54986    2.00000
  239     -4.44663    2.00000
  240     -4.42631    2.00000
  241     -4.35555    2.00000
  242     -4.34479    2.00000
  243     -4.31528    2.00000
  244     -4.27102    2.00000
  245     -4.23634    2.00000
  246     -4.17166    2.00000
  247     -4.13892    2.00000
  248     -4.11255    2.00000
  249     -4.08232    2.00000
  250     -4.04831    2.00000
  251     -4.00614    2.00000
  252     -3.96642    2.00000
  253     -3.94852    2.00000
  254     -3.90128    2.00000
  255     -3.87800    2.00000
  256     -3.78553    2.00000
  257     -3.73746    2.00000
  258     -3.69927    2.00000
  259     -3.63895    2.00000
  260     -3.61472    2.00000
  261     -3.57819    2.00000
  262     -3.54866    2.00000
  263     -3.46335    2.00000
  264     -3.42610    2.00000
  265     -3.40817    2.00000
  266     -3.33187    2.00000
  267     -3.29253    2.00000
  268     -3.25896    2.00000
  269     -3.23392    2.00000
  270     -3.18515    2.00000
  271     -3.13665    2.00000
  272     -3.11401    2.00000
  273     -3.04249    2.00000
  274     -3.03102    2.00000
  275     -3.01566    2.00000
  276     -2.96746    2.00000
  277     -2.93506    2.00000
  278     -2.91733    2.00000
  279     -2.85512    2.00000
  280     -2.80940    2.00000
  281     -2.77095    2.00000
  282     -2.71944    2.00000
  283     -2.68564    2.00000
  284     -2.65343    2.00000
  285     -2.60930    2.00000
  286     -2.56612    2.00000
  287     -2.54676    2.00000
  288     -2.53146    2.00000
  289     -2.49423    2.00000
  290     -2.46270    2.00000
  291     -2.37020    2.00000
  292     -2.34181    2.00000
  293     -2.29499    2.00000
  294     -2.27575    2.00000
  295     -2.25160    2.00000
  296     -2.22679    2.00000
  297     -2.20304    2.00000
  298     -2.18698    2.00000
  299     -2.17163    2.00000
  300     -2.14323    2.00000
  301     -2.08720    2.00000
  302     -2.08551    2.00000
  303     -1.99162    2.00000
  304     -1.96521    2.00000
  305     -1.92926    2.00000
  306     -1.92437    2.00000
  307     -1.87762    2.00000
  308     -1.83188    2.00000
  309     -1.80519    2.00000
  310     -1.78210    2.00000
  311     -1.74605    2.00000
  312     -1.64164    2.00000
  313     -1.61608    2.00000
  314     -1.57503    2.00000
  315     -1.51757    2.00000
  316     -1.48453    2.00000
  317     -1.46794    2.00000
  318     -1.44746    1.99999
  319     -1.34595    1.99994
  320     -1.31743    1.99990
  321     -1.21746    1.99928
  322     -1.19517    1.99887
  323     -1.11405    1.99428
  324     -1.07395    1.98730
  325     -1.04194    1.97605
  326     -0.99670    1.94183
  327     -0.95948    1.88133
  328     -0.90082    1.66129
  329     -0.87120    1.46126
  330     -0.82210    1.00795
  331     -0.80991    0.88649
  332     -0.78165    0.62298
  333     -0.73931    0.32497
  334     -0.68432    0.12134
  335     -0.65005    0.06304
  336     -0.60236    0.02477
  337     -0.58520    0.01764
  338     -0.56854    0.01267
  339     -0.54738    0.00832
  340     -0.53142    0.00605
  341     -0.46588    0.00163
  342     -0.40475    0.00048
  343     -0.35507    0.00018
  344     -0.32892    0.00011
  345     -0.30353    0.00006
  346     -0.23761    0.00002
  347     -0.15008    0.00000
  348     -0.10475    0.00000
  349     -0.07509    0.00000
  350     -0.05334    0.00000
  351      0.00180    0.00000
  352      0.06235    0.00000
  353      0.14263    0.00000
  354      0.22543    0.00000
  355      0.42988    0.00000
  356      0.66771    0.00000
  357      0.69229    0.00000
  358      0.72777    0.00000
  359      0.86818    0.00000
  360      1.09306    0.00000
  361      1.14421    0.00000
  362      1.41572    0.00000
  363      1.51341    0.00000
  364      1.63583    0.00000
  365      1.64159    0.00000
  366      1.73523    0.00000
  367      1.78529    0.00000
  368      1.87851    0.00000
  369      1.93275    0.00000
  370      2.08456    0.00000
  371      2.16109    0.00000
  372      2.19884    0.00000
  373      2.31924    0.00000
  374      2.42082    0.00000
  375      2.48574    0.00000
  376      2.52863    0.00000
  377      2.58033    0.00000
  378      2.67456    0.00000
  379      2.79981    0.00000
  380      2.84617    0.00000
  381      2.87201    0.00000
  382      2.97457    0.00000
  383      3.01188    0.00000
  384      3.08974    0.00000
  385      3.21920    0.00000
  386      3.25227    0.00000
  387      3.36519    0.00000
  388      3.50461    0.00000
  389      3.62700    0.00000
  390      3.82388    0.00000
  391      4.11197    0.00000
  392      4.22270    0.00000
  393      4.77233    0.00000
  394      5.10512    0.00000
  395      5.25464    0.00000
  396      5.56242    0.00000
  397      5.63082    0.00000
  398      5.95377    0.00000
  399      6.07694    0.00000
  400      6.18789    0.00000
  401      6.32017    0.00000

Fermi level: -0.82131

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16048    2.61811
  1 O     0.00000   -0.07496   -1.12264
  2 O     0.46199   -0.02159   -0.65993
  3 O    -0.46199   -0.02159   -0.65993
  4 O     0.00000   -0.00045    0.04922
  5 O     0.00000    0.17148   -0.77878
  6 O     0.38449    0.48255   -0.00189
  7 O    -0.38449    0.48255   -0.00189
  8 O     0.00000   -0.01755    0.04656
  9 O     0.00000    0.04241    0.01897
 10 O     0.04540   -0.05220   -0.00079
 11 O    -0.04540   -0.05220   -0.00079
 12 O     0.00000   -0.03791   -0.03493
 13 O    -0.01518   -0.02998    0.02720
 14 O     0.01518   -0.02998    0.02720
 15 O     0.00000   -0.57685    0.03163
 16 O     0.00000   -0.47765    0.17616
 17 O    -0.70700    0.01653   -0.74762
 18 O     0.70700    0.01653   -0.74762
 19 O     0.00000   -0.06591    0.03867
 20 O     0.00000   -0.61696    0.54094
 21 O    -1.38416    0.43289   -0.04537
 22 O     1.38416    0.43289   -0.04537
 23 O     0.00000   -0.00237   -0.00662
 24 O     0.00000   -0.09861   -0.00509
 25 O    -0.05001   -0.11406    0.00180
 26 O     0.05001   -0.11406    0.00180
 27 O     0.00000    0.03899   -0.02571
 28 O     0.01030    0.01943    0.06868
 29 O    -0.01030    0.01943    0.06868
 30 O     0.00000    0.61376    1.68827
 31 O    -0.00000    0.40055    1.01487
 32 O     0.44782    0.02786   -0.70410
 33 O    -0.44782    0.02786   -0.70410
 34 O     0.00000    0.00035    0.01104
 35 O     0.00000    0.38986   -0.40256
 36 O    -0.06641   -0.91226   -0.03450
 37 O     0.06641   -0.91226   -0.03450
 38 O     0.00000    0.05777    0.00951
 39 O     0.00000   -0.06492   -0.03500
 40 O    -0.02308    0.08745    0.03257
 41 O     0.02308    0.08745    0.03257
 42 O     0.00000    0.05015   -0.02259
 43 O     0.01812    0.01482    0.00322
 44 O    -0.01812    0.01482    0.00322
 45 O     0.00000    0.06252    1.32576
 46 O     0.00000   -0.51571    0.81258
 47 O     0.00000    0.51919    0.80022
 48 Pt    0.00000    0.31530   -0.56107
 49 Ir    0.00000   -0.10910   -0.83595
 50 Rh    0.00000    0.03989    0.29166
 51 Ir    0.00000   -0.27985    0.03706
 52 Pd    0.00000   -0.14468   -0.02249
 53 Ru    0.00000    0.06879   -0.10642
 54 Pt    0.00000    0.02864   -0.00551
 55 Ru    0.00000   -0.01735    0.02481
 56 Rh    0.00000    0.07384    1.41203
 57 Pt    0.00000    0.12097   -0.84104
 58 Ir    0.00000   -0.77047   -0.02418
 59 Pt    0.00000    0.17319    0.30357
 60 Ru    0.00000    0.27778   -0.04098
 61 Ru    0.00000    0.32307    0.01284
 62 Rh    0.00000    0.00203    0.04563
 63 Ru    0.00000   -0.03668    0.01829
 64 Pt    0.00000   -0.40296   -0.22433
 65 Ir    0.00000    0.06480   -1.02783
 66 Os    0.00000    0.70320   -0.31181
 67 Ru    0.00000    0.28283    0.01091
 68 Pd    0.00000    0.00908    0.00092
 69 Ru    0.00000   -0.19881   -0.10196
 70 Pd    0.00000   -0.02994   -0.01545
 71 Ir    0.00000   -0.00418    0.03697

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.023726   16.521082    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.013705   19.938245    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.017639   18.929343    ( 0.0000,  0.0000,  0.0000)
  10 O      1.323371    1.704978   17.816924    ( 0.0000,  0.0000,  0.0000)
  11 O      5.187147    1.704978   17.816924    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.063429   22.369392    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530387    1.597934   21.130311    ( 0.0000,  0.0000,  0.0000)
  14 O      1.980130    1.597934   21.130311    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.177165   16.470951    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.176723   19.817605    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.197903   18.972710    ( 0.0000,  0.0000,  0.0000)
  25 O      1.323300    4.675005   17.813277    ( 0.0000,  0.0000,  0.0000)
  26 O      5.187218    4.675005   17.813277    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.173218   22.248330    ( 0.0000,  0.0000,  0.0000)
  28 O      4.555007    4.741177   21.136187    ( 0.0000,  0.0000,  0.0000)
  29 O      1.955511    4.741177   21.136187    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.351127   16.427773    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.374953   19.943377    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355225   18.899342    ( 0.0000,  0.0000,  0.0000)
  40 O      1.361810    7.961239   17.794846    ( 0.0000,  0.0000,  0.0000)
  41 O      5.148708    7.961239   17.794846    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.321994   22.368608    ( 0.0000,  0.0000,  0.0000)
  43 O      4.533713    7.982823   21.348893    ( 0.0000,  0.0000,  0.0000)
  44 O      1.976804    7.982823   21.348893    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.034496   17.855296    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592115   17.757575    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.005253   21.102851    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.573510   21.193508    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.191330   17.871169    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.778058   17.760210    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.186447   20.954411    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.814278   21.196019    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.339214   17.846043    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.971610   17.744904    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.361865   21.087708    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970203   21.173429    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:50:05  -3.28         -434.593163           
iter:   2  11:50:10  -1.56  -1.98  -545.657763           
iter:   3  11:50:16  -1.95  -1.14  -434.942725           
iter:   4  11:50:21  -2.79  -1.97  -433.117824           
iter:   5  11:50:27  -3.98  -2.74  -433.058949           
iter:   6  11:50:32  -4.80  -3.00  -433.053237           
iter:   7  11:50:38  -4.73  -3.07  -433.052224           
iter:   8  11:50:44  -5.18  -3.13  -433.054132           
iter:   9  11:50:49  -5.83  -2.97  -433.045518           
iter:  10  11:50:55  -5.90  -3.20  -433.043058           
iter:  11  11:51:00  -6.36  -3.42  -433.042835           
iter:  12  11:51:06  -6.39  -3.46  -433.042632           
iter:  13  11:51:12  -6.47  -3.45  -433.042247           
iter:  14  11:51:17  -6.64  -3.73  -433.042223           
iter:  15  11:51:23  -6.29  -3.60  -433.042318           
iter:  16  11:51:28  -6.94  -3.97  -433.042061           
iter:  17  11:51:34  -6.92  -3.99  -433.042473           
iter:  18  11:51:39  -7.45  -4.15  -433.042136           

Converged after 18 iterations.

Dipole moment: (0.000000, -12.125153, 0.046120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.497174
Potential:     -125.482317
External:        +0.000000
XC:            -328.584895
Entropy (-ST):   -0.454779
Local:           -5.244708
--------------------------
Free energy:   -433.269526
Extrapolated:  -433.042136

Dipole-layer corrected work functions: 6.322605, 6.188381 eV

 Band  Eigenvalues  Occupancy
    0    -74.93398    2.00000
    1    -74.92740    2.00000
    2    -74.90409    2.00000
    3    -74.76161    2.00000
    4    -74.70946    2.00000
    5    -74.67863    2.00000
    6    -74.44223    2.00000
    7    -55.18106    2.00000
    8    -55.14213    2.00000
    9    -55.10425    2.00000
   10    -55.05886    2.00000
   11    -54.98135    2.00000
   12    -54.90544    2.00000
   13    -54.85803    2.00000
   14    -54.75842    2.00000
   15    -54.63653    2.00000
   16    -54.57146    2.00000
   17    -54.41541    2.00000
   18    -54.38225    2.00000
   19    -54.36728    2.00000
   20    -54.10807    2.00000
   21    -53.73313    2.00000
   22    -52.15732    2.00000
   23    -52.14627    2.00000
   24    -52.13681    2.00000
   25    -52.12736    2.00000
   26    -51.99290    2.00000
   27    -51.99029    2.00000
   28    -51.73159    2.00000
   29    -51.55656    2.00000
   30    -51.38032    2.00000
   31    -51.31067    2.00000
   32    -51.26399    2.00000
   33    -51.24538    2.00000
   34    -51.21534    2.00000
   35    -51.09649    2.00000
   36    -51.08959    2.00000
   37    -51.08534    2.00000
   38    -51.06396    2.00000
   39    -51.05331    2.00000
   40    -51.03953    2.00000
   41    -50.97087    2.00000
   42    -50.96740    2.00000
   43    -50.86906    2.00000
   44    -50.82695    2.00000
   45    -50.79177    2.00000
   46    -48.23414    2.00000
   47    -48.22303    2.00000
   48    -48.10847    2.00000
   49    -48.06983    2.00000
   50    -48.06446    2.00000
   51    -47.99041    2.00000
   52    -47.95628    2.00000
   53    -47.95497    2.00000
   54    -47.81871    2.00000
   55    -47.77788    2.00000
   56    -47.45800    2.00000
   57    -47.38188    2.00000
   58    -45.21658    2.00000
   59    -45.06222    2.00000
   60    -45.02018    2.00000
   61    -45.00885    2.00000
   62    -44.95515    2.00000
   63    -44.90721    2.00000
   64    -44.86542    2.00000
   65    -44.84999    2.00000
   66    -44.81006    2.00000
   67    -44.79640    2.00000
   68    -44.79229    2.00000
   69    -44.72461    2.00000
   70    -44.66060    2.00000
   71    -44.63355    2.00000
   72    -44.60619    2.00000
   73    -44.59838    2.00000
   74    -44.59457    2.00000
   75    -44.55871    2.00000
   76    -44.55146    2.00000
   77    -44.35549    2.00000
   78    -44.34709    2.00000
   79    -20.93782    2.00000
   80    -20.68062    2.00000
   81    -20.50864    2.00000
   82    -20.40545    2.00000
   83    -20.34973    2.00000
   84    -20.28951    2.00000
   85    -20.23987    2.00000
   86    -20.18152    2.00000
   87    -20.11287    2.00000
   88    -20.08610    2.00000
   89    -20.04058    2.00000
   90    -19.99564    2.00000
   91    -19.99387    2.00000
   92    -19.92850    2.00000
   93    -19.92076    2.00000
   94    -19.86909    2.00000
   95    -19.82899    2.00000
   96    -19.81604    2.00000
   97    -19.78434    2.00000
   98    -19.74626    2.00000
   99    -19.72614    2.00000
  100    -19.67894    2.00000
  101    -19.65918    2.00000
  102    -19.63528    2.00000
  103    -19.62629    2.00000
  104    -19.57903    2.00000
  105    -19.54373    2.00000
  106    -19.52519    2.00000
  107    -19.51473    2.00000
  108    -19.46183    2.00000
  109    -19.41759    2.00000
  110    -19.41263    2.00000
  111    -19.37444    2.00000
  112    -19.35590    2.00000
  113    -19.32879    2.00000
  114    -19.31492    2.00000
  115    -19.27095    2.00000
  116    -19.25886    2.00000
  117    -19.17019    2.00000
  118    -19.11550    2.00000
  119    -19.09438    2.00000
  120    -19.07643    2.00000
  121    -18.76773    2.00000
  122    -18.68753    2.00000
  123    -18.52330    2.00000
  124    -18.39201    2.00000
  125    -18.33321    2.00000
  126    -18.30249    2.00000
  127     -9.24818    2.00000
  128     -9.20740    2.00000
  129     -8.85749    2.00000
  130     -8.80423    2.00000
  131     -8.77868    2.00000
  132     -8.60734    2.00000
  133     -8.55877    2.00000
  134     -8.52613    2.00000
  135     -8.43721    2.00000
  136     -8.32182    2.00000
  137     -8.31406    2.00000
  138     -8.24511    2.00000
  139     -8.15140    2.00000
  140     -8.10456    2.00000
  141     -8.06662    2.00000
  142     -8.05488    2.00000
  143     -8.04649    2.00000
  144     -8.01466    2.00000
  145     -7.96398    2.00000
  146     -7.94038    2.00000
  147     -7.88692    2.00000
  148     -7.85171    2.00000
  149     -7.80383    2.00000
  150     -7.78060    2.00000
  151     -7.77101    2.00000
  152     -7.73553    2.00000
  153     -7.71530    2.00000
  154     -7.67440    2.00000
  155     -7.64268    2.00000
  156     -7.60538    2.00000
  157     -7.54151    2.00000
  158     -7.52369    2.00000
  159     -7.50470    2.00000
  160     -7.46687    2.00000
  161     -7.42794    2.00000
  162     -7.40654    2.00000
  163     -7.36827    2.00000
  164     -7.32563    2.00000
  165     -7.29792    2.00000
  166     -7.26985    2.00000
  167     -7.20226    2.00000
  168     -7.13766    2.00000
  169     -7.09705    2.00000
  170     -7.08748    2.00000
  171     -7.04512    2.00000
  172     -7.01968    2.00000
  173     -6.96966    2.00000
  174     -6.91884    2.00000
  175     -6.86108    2.00000
  176     -6.79861    2.00000
  177     -6.75405    2.00000
  178     -6.73382    2.00000
  179     -6.69092    2.00000
  180     -6.65067    2.00000
  181     -6.62901    2.00000
  182     -6.55877    2.00000
  183     -6.51011    2.00000
  184     -6.43110    2.00000
  185     -6.40830    2.00000
  186     -6.31666    2.00000
  187     -6.25842    2.00000
  188     -6.23364    2.00000
  189     -6.19197    2.00000
  190     -6.15463    2.00000
  191     -6.08531    2.00000
  192     -6.04437    2.00000
  193     -6.03751    2.00000
  194     -5.98640    2.00000
  195     -5.94419    2.00000
  196     -5.91314    2.00000
  197     -5.87995    2.00000
  198     -5.84215    2.00000
  199     -5.80871    2.00000
  200     -5.78044    2.00000
  201     -5.72916    2.00000
  202     -5.68369    2.00000
  203     -5.66995    2.00000
  204     -5.63541    2.00000
  205     -5.58575    2.00000
  206     -5.55792    2.00000
  207     -5.54279    2.00000
  208     -5.52108    2.00000
  209     -5.49509    2.00000
  210     -5.45770    2.00000
  211     -5.43017    2.00000
  212     -5.40181    2.00000
  213     -5.38905    2.00000
  214     -5.35991    2.00000
  215     -5.34151    2.00000
  216     -5.28300    2.00000
  217     -5.24771    2.00000
  218     -5.23915    2.00000
  219     -5.20709    2.00000
  220     -5.17634    2.00000
  221     -5.15408    2.00000
  222     -5.12059    2.00000
  223     -5.06839    2.00000
  224     -5.04281    2.00000
  225     -5.00862    2.00000
  226     -4.98549    2.00000
  227     -4.96691    2.00000
  228     -4.93663    2.00000
  229     -4.90741    2.00000
  230     -4.85066    2.00000
  231     -4.82599    2.00000
  232     -4.78870    2.00000
  233     -4.74333    2.00000
  234     -4.69327    2.00000
  235     -4.67208    2.00000
  236     -4.62083    2.00000
  237     -4.58899    2.00000
  238     -4.55255    2.00000
  239     -4.44747    2.00000
  240     -4.42791    2.00000
  241     -4.35470    2.00000
  242     -4.34403    2.00000
  243     -4.31575    2.00000
  244     -4.26905    2.00000
  245     -4.23556    2.00000
  246     -4.17434    2.00000
  247     -4.13926    2.00000
  248     -4.11262    2.00000
  249     -4.08397    2.00000
  250     -4.04804    2.00000
  251     -4.00326    2.00000
  252     -3.96327    2.00000
  253     -3.95027    2.00000
  254     -3.90377    2.00000
  255     -3.88129    2.00000
  256     -3.78840    2.00000
  257     -3.73671    2.00000
  258     -3.69980    2.00000
  259     -3.63886    2.00000
  260     -3.61505    2.00000
  261     -3.57861    2.00000
  262     -3.54945    2.00000
  263     -3.46408    2.00000
  264     -3.42793    2.00000
  265     -3.40795    2.00000
  266     -3.33310    2.00000
  267     -3.29307    2.00000
  268     -3.25935    2.00000
  269     -3.23532    2.00000
  270     -3.18610    2.00000
  271     -3.13774    2.00000
  272     -3.11425    2.00000
  273     -3.04253    2.00000
  274     -3.03203    2.00000
  275     -3.01808    2.00000
  276     -2.96965    2.00000
  277     -2.93545    2.00000
  278     -2.91807    2.00000
  279     -2.85546    2.00000
  280     -2.81011    2.00000
  281     -2.76969    2.00000
  282     -2.71906    2.00000
  283     -2.68239    2.00000
  284     -2.65163    2.00000
  285     -2.60874    2.00000
  286     -2.56629    2.00000
  287     -2.54539    2.00000
  288     -2.53037    2.00000
  289     -2.49416    2.00000
  290     -2.46246    2.00000
  291     -2.37109    2.00000
  292     -2.34297    2.00000
  293     -2.29428    2.00000
  294     -2.27615    2.00000
  295     -2.25151    2.00000
  296     -2.22771    2.00000
  297     -2.20434    2.00000
  298     -2.18651    2.00000
  299     -2.17122    2.00000
  300     -2.14309    2.00000
  301     -2.08842    2.00000
  302     -2.08360    2.00000
  303     -1.99212    2.00000
  304     -1.96325    2.00000
  305     -1.92931    2.00000
  306     -1.92277    2.00000
  307     -1.87838    2.00000
  308     -1.83122    2.00000
  309     -1.80345    2.00000
  310     -1.77960    2.00000
  311     -1.74528    2.00000
  312     -1.64177    2.00000
  313     -1.61586    2.00000
  314     -1.57548    2.00000
  315     -1.51686    2.00000
  316     -1.48451    2.00000
  317     -1.46781    2.00000
  318     -1.44698    1.99999
  319     -1.34607    1.99994
  320     -1.31804    1.99990
  321     -1.21752    1.99926
  322     -1.19160    1.99876
  323     -1.11537    1.99432
  324     -1.07449    1.98718
  325     -1.04350    1.97630
  326     -0.99799    1.94212
  327     -0.96088    1.88217
  328     -0.90188    1.66150
  329     -0.87187    1.45847
  330     -0.82327    1.00938
  331     -0.81096    0.88680
  332     -0.78302    0.62599
  333     -0.74017    0.32407
  334     -0.68507    0.12072
  335     -0.65073    0.06262
  336     -0.60232    0.02425
  337     -0.58584    0.01750
  338     -0.56804    0.01229
  339     -0.54686    0.00806
  340     -0.53168    0.00596
  341     -0.46648    0.00162
  342     -0.40401    0.00047
  343     -0.35472    0.00017
  344     -0.32834    0.00010
  345     -0.30386    0.00006
  346     -0.23790    0.00002
  347     -0.15017    0.00000
  348     -0.10446    0.00000
  349     -0.07420    0.00000
  350     -0.05148    0.00000
  351      0.00234    0.00000
  352      0.06361    0.00000
  353      0.14434    0.00000
  354      0.22495    0.00000
  355      0.42888    0.00000
  356      0.67183    0.00000
  357      0.69263    0.00000
  358      0.73248    0.00000
  359      0.86740    0.00000
  360      1.09424    0.00000
  361      1.14581    0.00000
  362      1.41464    0.00000
  363      1.51331    0.00000
  364      1.63683    0.00000
  365      1.64473    0.00000
  366      1.73478    0.00000
  367      1.78339    0.00000
  368      1.87632    0.00000
  369      1.93254    0.00000
  370      2.08544    0.00000
  371      2.16040    0.00000
  372      2.20477    0.00000
  373      2.31584    0.00000
  374      2.41877    0.00000
  375      2.48444    0.00000
  376      2.52593    0.00000
  377      2.58011    0.00000
  378      2.67293    0.00000
  379      2.80054    0.00000
  380      2.84426    0.00000
  381      2.87103    0.00000
  382      2.97605    0.00000
  383      3.00684    0.00000
  384      3.08901    0.00000
  385      3.21759    0.00000
  386      3.24919    0.00000
  387      3.35878    0.00000
  388      3.51007    0.00000
  389      3.62861    0.00000
  390      3.82397    0.00000
  391      4.11366    0.00000
  392      4.22943    0.00000
  393      4.77085    0.00000
  394      5.11364    0.00000
  395      5.25573    0.00000
  396      5.56472    0.00000
  397      5.63106    0.00000
  398      6.03929    0.00000
  399      6.13140    0.00000
  400      6.29359    0.00000
  401      6.32616    0.00000

Fermi level: -0.82233

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.16048    2.64388
  1 O     0.00000   -0.07584   -1.13267
  2 O     0.45549   -0.02138   -0.65769
  3 O    -0.45549   -0.02138   -0.65769
  4 O     0.00000   -0.02249    0.07134
  5 O     0.00000    0.17054   -0.79988
  6 O     0.38309    0.48125   -0.01010
  7 O    -0.38309    0.48125   -0.01010
  8 O     0.00000    0.00395    0.00478
  9 O     0.00000    0.01306   -0.03647
 10 O    -0.00281   -0.03095    0.01012
 11 O     0.00281   -0.03095    0.01012
 12 O     0.00000    0.00332   -0.02453
 13 O     0.01270   -0.00409    0.03199
 14 O    -0.01270   -0.00409    0.03199
 15 O     0.00000   -0.58403    0.03364
 16 O     0.00000   -0.47418    0.16616
 17 O    -0.71155    0.01573   -0.74833
 18 O     0.71155    0.01573   -0.74833
 19 O     0.00000    0.00795    0.00967
 20 O     0.00000   -0.61127    0.52521
 21 O    -1.38362    0.42950   -0.04045
 22 O     1.38362    0.42950   -0.04045
 23 O     0.00000   -0.02157    0.03093
 24 O     0.00000   -0.03172   -0.00805
 25 O    -0.02424    0.00139   -0.00742
 26 O     0.02424    0.00139   -0.00742
 27 O    -0.00000    0.01751   -0.06480
 28 O     0.03491    0.02115    0.01554
 29 O    -0.03491    0.02115    0.01554
 30 O     0.00000    0.62085    1.70449
 31 O    -0.00000    0.39978    0.99961
 32 O     0.44113    0.02814   -0.70396
 33 O    -0.44113    0.02814   -0.70396
 34 O     0.00000    0.01503    0.01280
 35 O     0.00000    0.37893   -0.41888
 36 O    -0.06613   -0.91040   -0.03214
 37 O     0.06613   -0.91040   -0.03214
 38 O     0.00000    0.00506    0.01023
 39 O     0.00000   -0.00546   -0.01879
 40 O     0.02402    0.01542    0.05948
 41 O    -0.02402    0.01542    0.05948
 42 O     0.00000   -0.00524    0.00680
 43 O     0.05048   -0.01289   -0.00824
 44 O    -0.05048   -0.01289   -0.00824
 45 O     0.00000    0.06278    1.33436
 46 O     0.00000   -0.51901    0.82303
 47 O     0.00000    0.52299    0.80928
 48 Pt    0.00000    0.31450   -0.53566
 49 Ir    0.00000   -0.10958   -0.83526
 50 Rh    0.00000    0.04662    0.24898
 51 Ir    0.00000   -0.27912    0.03707
 52 Pd    0.00000   -0.01654    0.01667
 53 Ru    0.00000    0.01265   -0.00798
 54 Pt    0.00000   -0.00067   -0.01913
 55 Ru    0.00000    0.01612    0.00100
 56 Rh    0.00000    0.07533    1.41646
 57 Pt    0.00000    0.11970   -0.83797
 58 Ir    0.00000   -0.77237   -0.02320
 59 Pt    0.00000    0.17368    0.29960
 60 Ru    0.00000    0.05961    0.01787
 61 Ru    0.00000    0.09038    0.03009
 62 Rh    0.00000    0.02736    0.00037
 63 Ru    0.00000   -0.03384   -0.00898
 64 Pt    0.00000   -0.40135   -0.20647
 65 Ir    0.00000    0.06674   -1.02855
 66 Os    0.00000    0.69222   -0.36855
 67 Ru    0.00000    0.28355    0.00369
 68 Pd    0.00000    0.00370    0.02028
 69 Ru    0.00000   -0.05134    0.04072
 70 Pd    0.00000   -0.02898    0.01018
 71 Ir    0.00000    0.03580    0.04280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.020721   16.529756    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014478   19.939242    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.018887   18.930141    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322327    1.702419   17.820322    ( 0.0000,  0.0000,  0.0000)
  11 O      5.188190    1.702419   17.820322    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.067059   22.368877    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530694    1.598846   21.132531    ( 0.0000,  0.0000,  0.0000)
  14 O      1.979824    1.598846   21.132531    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.179374   16.472462    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.173468   19.822749    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.196349   18.968988    ( 0.0000,  0.0000,  0.0000)
  25 O      1.320851    4.677671   17.813832    ( 0.0000,  0.0000,  0.0000)
  26 O      5.189667    4.677671   17.813832    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.174578   22.240029    ( 0.0000,  0.0000,  0.0000)
  28 O      4.557765    4.742924   21.134246    ( 0.0000,  0.0000,  0.0000)
  29 O      1.952753    4.742924   21.134246    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.353702   16.431116    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.376507   19.946990    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.354996   18.903657    ( 0.0000,  0.0000,  0.0000)
  40 O      1.363385    7.961703   17.806342    ( 0.0000,  0.0000,  0.0000)
  41 O      5.147132    7.961703   17.806342    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.318852   22.372290    ( 0.0000,  0.0000,  0.0000)
  43 O      4.538745    7.982508   21.349666    ( 0.0000,  0.0000,  0.0000)
  44 O      1.971773    7.982508   21.349666    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.034986   17.858044    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.593772   17.758150    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.009208   21.103087    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.575004   21.190524    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.194960   17.872908    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.784143   17.762867    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.191166   20.955257    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.812927   21.192962    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.339672   17.849997    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.968622   17.752627    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.356987   21.097352    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.971430   21.179734    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:51:48  -3.11         -434.603296           
iter:   2  11:51:54  -1.57  -1.98  -541.772917           
iter:   3  11:51:59  -1.96  -1.14  -434.896453           
iter:   4  11:52:05  -2.79  -1.98  -433.134125           
iter:   5  11:52:11  -3.97  -2.69  -433.058461           
iter:   6  11:52:16  -4.79  -3.02  -433.052625           
iter:   7  11:52:22  -4.74  -3.08  -433.051888           
iter:   8  11:52:27  -5.23  -3.14  -433.049205           
iter:   9  11:52:33  -5.84  -3.06  -433.044782           
iter:  10  11:52:39  -5.83  -3.25  -433.043283           
iter:  11  11:52:44  -6.19  -3.41  -433.042995           
iter:  12  11:52:50  -6.21  -3.42  -433.042680           
iter:  13  11:52:55  -6.23  -3.45  -433.042614           
iter:  14  11:53:01  -6.49  -3.74  -433.042338           
iter:  15  11:53:06  -6.13  -3.56  -433.042559           
iter:  16  11:53:12  -6.79  -3.93  -433.042198           
iter:  17  11:53:18  -6.84  -3.93  -433.042600           
iter:  18  11:53:23  -7.34  -4.13  -433.042320           
iter:  19  11:53:29  -7.48  -4.17  -433.042488           

Converged after 19 iterations.

Dipole moment: (0.000000, -12.111578, 0.045510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.248873
Potential:     -125.236672
External:        +0.000000
XC:            -328.585319
Entropy (-ST):   -0.454856
Local:           -5.241942
--------------------------
Free energy:   -433.269916
Extrapolated:  -433.042488

Dipole-layer corrected work functions: 6.320337, 6.187886 eV

 Band  Eigenvalues  Occupancy
    0    -74.93893    2.00000
    1    -74.93521    2.00000
    2    -74.91295    2.00000
    3    -74.76425    2.00000
    4    -74.70416    2.00000
    5    -74.66767    2.00000
    6    -74.44318    2.00000
    7    -55.18025    2.00000
    8    -55.14090    2.00000
    9    -55.10544    2.00000
   10    -55.06001    2.00000
   11    -54.98008    2.00000
   12    -54.90580    2.00000
   13    -54.85866    2.00000
   14    -54.75948    2.00000
   15    -54.63691    2.00000
   16    -54.57212    2.00000
   17    -54.41587    2.00000
   18    -54.37881    2.00000
   19    -54.36838    2.00000
   20    -54.10617    2.00000
   21    -53.73316    2.00000
   22    -52.16286    2.00000
   23    -52.14901    2.00000
   24    -52.13557    2.00000
   25    -52.13050    2.00000
   26    -52.00043    2.00000
   27    -51.99242    2.00000
   28    -51.72176    2.00000
   29    -51.55244    2.00000
   30    -51.38130    2.00000
   31    -51.31202    2.00000
   32    -51.26446    2.00000
   33    -51.26217    2.00000
   34    -51.21253    2.00000
   35    -51.10086    2.00000
   36    -51.08565    2.00000
   37    -51.07230    2.00000
   38    -51.06252    2.00000
   39    -51.05403    2.00000
   40    -51.04052    2.00000
   41    -50.96915    2.00000
   42    -50.96890    2.00000
   43    -50.87008    2.00000
   44    -50.83561    2.00000
   45    -50.79294    2.00000
   46    -48.22502    2.00000
   47    -48.21542    2.00000
   48    -48.10851    2.00000
   49    -48.05938    2.00000
   50    -48.05644    2.00000
   51    -47.97451    2.00000
   52    -47.95544    2.00000
   53    -47.94971    2.00000
   54    -47.80798    2.00000
   55    -47.77781    2.00000
   56    -47.45404    2.00000
   57    -47.37679    2.00000
   58    -45.22465    2.00000
   59    -45.07146    2.00000
   60    -45.02036    2.00000
   61    -45.01520    2.00000
   62    -44.94568    2.00000
   63    -44.91593    2.00000
   64    -44.85963    2.00000
   65    -44.84799    2.00000
   66    -44.81883    2.00000
   67    -44.80126    2.00000
   68    -44.80015    2.00000
   69    -44.73263    2.00000
   70    -44.66595    2.00000
   71    -44.63464    2.00000
   72    -44.60829    2.00000
   73    -44.59789    2.00000
   74    -44.59020    2.00000
   75    -44.55330    2.00000
   76    -44.53787    2.00000
   77    -44.35587    2.00000
   78    -44.34790    2.00000
   79    -20.93610    2.00000
   80    -20.68047    2.00000
   81    -20.50677    2.00000
   82    -20.40354    2.00000
   83    -20.34889    2.00000
   84    -20.28884    2.00000
   85    -20.23771    2.00000
   86    -20.17977    2.00000
   87    -20.11290    2.00000
   88    -20.08529    2.00000
   89    -20.04086    2.00000
   90    -19.99534    2.00000
   91    -19.99198    2.00000
   92    -19.92693    2.00000
   93    -19.91878    2.00000
   94    -19.86964    2.00000
   95    -19.82874    2.00000
   96    -19.81485    2.00000
   97    -19.78272    2.00000
   98    -19.74489    2.00000
   99    -19.72456    2.00000
  100    -19.68094    2.00000
  101    -19.65971    2.00000
  102    -19.63761    2.00000
  103    -19.62612    2.00000
  104    -19.57513    2.00000
  105    -19.53996    2.00000
  106    -19.52067    2.00000
  107    -19.51299    2.00000
  108    -19.45884    2.00000
  109    -19.41691    2.00000
  110    -19.41257    2.00000
  111    -19.37399    2.00000
  112    -19.34920    2.00000
  113    -19.32678    2.00000
  114    -19.31157    2.00000
  115    -19.26436    2.00000
  116    -19.25521    2.00000
  117    -19.18059    2.00000
  118    -19.11745    2.00000
  119    -19.10009    2.00000
  120    -19.08632    2.00000
  121    -18.77847    2.00000
  122    -18.67607    2.00000
  123    -18.51702    2.00000
  124    -18.39366    2.00000
  125    -18.33468    2.00000
  126    -18.30391    2.00000
  127     -9.24888    2.00000
  128     -9.20622    2.00000
  129     -8.85423    2.00000
  130     -8.80021    2.00000
  131     -8.77906    2.00000
  132     -8.60617    2.00000
  133     -8.56096    2.00000
  134     -8.52185    2.00000
  135     -8.43754    2.00000
  136     -8.32002    2.00000
  137     -8.31202    2.00000
  138     -8.24316    2.00000
  139     -8.14910    2.00000
  140     -8.10313    2.00000
  141     -8.06228    2.00000
  142     -8.05247    2.00000
  143     -8.04591    2.00000
  144     -8.01189    2.00000
  145     -7.96053    2.00000
  146     -7.93935    2.00000
  147     -7.88471    2.00000
  148     -7.84834    2.00000
  149     -7.80544    2.00000
  150     -7.78653    2.00000
  151     -7.77018    2.00000
  152     -7.73379    2.00000
  153     -7.71418    2.00000
  154     -7.67397    2.00000
  155     -7.64199    2.00000
  156     -7.60546    2.00000
  157     -7.54179    2.00000
  158     -7.53062    2.00000
  159     -7.50543    2.00000
  160     -7.46814    2.00000
  161     -7.42928    2.00000
  162     -7.40150    2.00000
  163     -7.36699    2.00000
  164     -7.32413    2.00000
  165     -7.29907    2.00000
  166     -7.26741    2.00000
  167     -7.20286    2.00000
  168     -7.14514    2.00000
  169     -7.10081    2.00000
  170     -7.08918    2.00000
  171     -7.04562    2.00000
  172     -7.02097    2.00000
  173     -6.96870    2.00000
  174     -6.91884    2.00000
  175     -6.86328    2.00000
  176     -6.79795    2.00000
  177     -6.75277    2.00000
  178     -6.73199    2.00000
  179     -6.68922    2.00000
  180     -6.64876    2.00000
  181     -6.62747    2.00000
  182     -6.55678    2.00000
  183     -6.50845    2.00000
  184     -6.42963    2.00000
  185     -6.40709    2.00000
  186     -6.31448    2.00000
  187     -6.25905    2.00000
  188     -6.23276    2.00000
  189     -6.19151    2.00000
  190     -6.15677    2.00000
  191     -6.08271    2.00000
  192     -6.04703    2.00000
  193     -6.03625    2.00000
  194     -5.98357    2.00000
  195     -5.94336    2.00000
  196     -5.90832    2.00000
  197     -5.88024    2.00000
  198     -5.83958    2.00000
  199     -5.80821    2.00000
  200     -5.77902    2.00000
  201     -5.72992    2.00000
  202     -5.68350    2.00000
  203     -5.66927    2.00000
  204     -5.63547    2.00000
  205     -5.58459    2.00000
  206     -5.55870    2.00000
  207     -5.54164    2.00000
  208     -5.52184    2.00000
  209     -5.49348    2.00000
  210     -5.45478    2.00000
  211     -5.42858    2.00000
  212     -5.39800    2.00000
  213     -5.38877    2.00000
  214     -5.35844    2.00000
  215     -5.34220    2.00000
  216     -5.28235    2.00000
  217     -5.24598    2.00000
  218     -5.23549    2.00000
  219     -5.20693    2.00000
  220     -5.17260    2.00000
  221     -5.15388    2.00000
  222     -5.11585    2.00000
  223     -5.06854    2.00000
  224     -5.04055    2.00000
  225     -5.00796    2.00000
  226     -4.98430    2.00000
  227     -4.96510    2.00000
  228     -4.93666    2.00000
  229     -4.90906    2.00000
  230     -4.84831    2.00000
  231     -4.82688    2.00000
  232     -4.78399    2.00000
  233     -4.74431    2.00000
  234     -4.69239    2.00000
  235     -4.66836    2.00000
  236     -4.62075    2.00000
  237     -4.58925    2.00000
  238     -4.55122    2.00000
  239     -4.44501    2.00000
  240     -4.42362    2.00000
  241     -4.35512    2.00000
  242     -4.34501    2.00000
  243     -4.31665    2.00000
  244     -4.26847    2.00000
  245     -4.23438    2.00000
  246     -4.17429    2.00000
  247     -4.13891    2.00000
  248     -4.11311    2.00000
  249     -4.08147    2.00000
  250     -4.04682    2.00000
  251     -4.00447    2.00000
  252     -3.96225    2.00000
  253     -3.94942    2.00000
  254     -3.89773    2.00000
  255     -3.88006    2.00000
  256     -3.78584    2.00000
  257     -3.73636    2.00000
  258     -3.69982    2.00000
  259     -3.63912    2.00000
  260     -3.61405    2.00000
  261     -3.57732    2.00000
  262     -3.54882    2.00000
  263     -3.46491    2.00000
  264     -3.42745    2.00000
  265     -3.40730    2.00000
  266     -3.33102    2.00000
  267     -3.29100    2.00000
  268     -3.25714    2.00000
  269     -3.23302    2.00000
  270     -3.18536    2.00000
  271     -3.13595    2.00000
  272     -3.11397    2.00000
  273     -3.04112    2.00000
  274     -3.03036    2.00000
  275     -3.01926    2.00000
  276     -2.96941    2.00000
  277     -2.93210    2.00000
  278     -2.91707    2.00000
  279     -2.85330    2.00000
  280     -2.80930    2.00000
  281     -2.76956    2.00000
  282     -2.71333    2.00000
  283     -2.68348    2.00000
  284     -2.65129    2.00000
  285     -2.60804    2.00000
  286     -2.56625    2.00000
  287     -2.54709    2.00000
  288     -2.52994    2.00000
  289     -2.49427    2.00000
  290     -2.46349    2.00000
  291     -2.36937    2.00000
  292     -2.33985    2.00000
  293     -2.29480    2.00000
  294     -2.27699    2.00000
  295     -2.25082    2.00000
  296     -2.22651    2.00000
  297     -2.20215    2.00000
  298     -2.18842    2.00000
  299     -2.17095    2.00000
  300     -2.14175    2.00000
  301     -2.08817    2.00000
  302     -2.08182    2.00000
  303     -1.99124    2.00000
  304     -1.95793    2.00000
  305     -1.93214    2.00000
  306     -1.92406    2.00000
  307     -1.87710    2.00000
  308     -1.83259    2.00000
  309     -1.80624    2.00000
  310     -1.77986    2.00000
  311     -1.74531    2.00000
  312     -1.64230    2.00000
  313     -1.61581    2.00000
  314     -1.57741    2.00000
  315     -1.51596    2.00000
  316     -1.48599    2.00000
  317     -1.46658    2.00000
  318     -1.44613    1.99999
  319     -1.34526    1.99994
  320     -1.31769    1.99990
  321     -1.21840    1.99929
  322     -1.19293    1.99881
  323     -1.11357    1.99421
  324     -1.07470    1.98745
  325     -1.04245    1.97621
  326     -0.99660    1.94153
  327     -0.96048    1.88322
  328     -0.90179    1.66585
  329     -0.87079    1.45682
  330     -0.82200    1.00535
  331     -0.81045    0.89033
  332     -0.78072    0.61376
  333     -0.74080    0.33229
  334     -0.68470    0.12186
  335     -0.64920    0.06183
  336     -0.60264    0.02483
  337     -0.58588    0.01782
  338     -0.56664    0.01216
  339     -0.54753    0.00831
  340     -0.52885    0.00573
  341     -0.46629    0.00164
  342     -0.40480    0.00048
  343     -0.35529    0.00018
  344     -0.32827    0.00010
  345     -0.30395    0.00006
  346     -0.23724    0.00002
  347     -0.14866    0.00000
  348     -0.10503    0.00000
  349     -0.07500    0.00000
  350     -0.05259    0.00000
  351      0.00151    0.00000
  352      0.06265    0.00000
  353      0.14372    0.00000
  354      0.22675    0.00000
  355      0.43128    0.00000
  356      0.66726    0.00000
  357      0.69140    0.00000
  358      0.72460    0.00000
  359      0.86724    0.00000
  360      1.09288    0.00000
  361      1.14414    0.00000
  362      1.41527    0.00000
  363      1.51272    0.00000
  364      1.63490    0.00000
  365      1.64014    0.00000
  366      1.73600    0.00000
  367      1.78414    0.00000
  368      1.87505    0.00000
  369      1.93246    0.00000
  370      2.08568    0.00000
  371      2.15951    0.00000
  372      2.20422    0.00000
  373      2.31625    0.00000
  374      2.42019    0.00000
  375      2.48781    0.00000
  376      2.53580    0.00000
  377      2.58167    0.00000
  378      2.67697    0.00000
  379      2.80626    0.00000
  380      2.85611    0.00000
  381      2.87237    0.00000
  382      2.98137    0.00000
  383      3.02658    0.00000
  384      3.09146    0.00000
  385      3.22231    0.00000
  386      3.25714    0.00000
  387      3.37869    0.00000
  388      3.50491    0.00000
  389      3.62278    0.00000
  390      3.82063    0.00000
  391      4.10913    0.00000
  392      4.22608    0.00000
  393      4.76974    0.00000
  394      5.10749    0.00000
  395      5.25268    0.00000
  396      5.56330    0.00000
  397      5.62903    0.00000
  398      5.96661    0.00000
  399      6.09178    0.00000
  400      6.20181    0.00000
  401      6.32268    0.00000

Fermi level: -0.82146

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15792    2.67310
  1 O     0.00000   -0.07074   -1.13212
  2 O     0.45585   -0.02074   -0.65903
  3 O    -0.45585   -0.02074   -0.65903
  4 O     0.00000    0.00114   -0.09435
  5 O     0.00000    0.15975   -0.76530
  6 O     0.37991    0.47830    0.00041
  7 O    -0.37991    0.47830    0.00041
  8 O     0.00000   -0.00273    0.03014
  9 O     0.00000    0.01491    0.04020
 10 O     0.00560    0.04349   -0.01539
 11 O    -0.00560    0.04349   -0.01539
 12 O     0.00000   -0.00356    0.02201
 13 O    -0.03240   -0.02332    0.00669
 14 O     0.03240   -0.02332    0.00669
 15 O     0.00000   -0.58615    0.03874
 16 O     0.00000   -0.47457    0.16279
 17 O    -0.71166    0.01558   -0.74819
 18 O     0.71166    0.01558   -0.74819
 19 O     0.00000    0.00462   -0.01828
 20 O     0.00000   -0.60590    0.54392
 21 O    -1.38499    0.43050   -0.03604
 22 O     1.38499    0.43050   -0.03604
 23 O     0.00000    0.02876   -0.09299
 24 O     0.00000    0.05662    0.08194
 25 O     0.03549    0.00146    0.01307
 26 O    -0.03549    0.00146    0.01307
 27 O     0.00000    0.00919    0.08280
 28 O    -0.01123   -0.00281    0.03821
 29 O     0.01123   -0.00281    0.03821
 30 O     0.00000    0.62505    1.71722
 31 O    -0.00000    0.39868    1.00410
 32 O     0.44050    0.02800   -0.70959
 33 O    -0.44050    0.02800   -0.70959
 34 O     0.00000    0.01586   -0.02619
 35 O     0.00000    0.39187   -0.38119
 36 O    -0.06642   -0.90856   -0.02708
 37 O     0.06642   -0.90856   -0.02708
 38 O     0.00000    0.01071   -0.00319
 39 O     0.00000   -0.01484    0.04489
 40 O    -0.03268    0.00155    0.03739
 41 O     0.03268    0.00155    0.03739
 42 O     0.00000    0.00696    0.00787
 43 O    -0.07048   -0.04662    0.01192
 44 O     0.07048   -0.04662    0.01192
 45 O     0.00000    0.06158    1.33341
 46 O     0.00000   -0.51830    0.82068
 47 O     0.00000    0.52287    0.80772
 48 Pt    0.00000    0.31423   -0.52192
 49 Ir    0.00000   -0.10902   -0.82944
 50 Rh    0.00000    0.03040    0.35571
 51 Ir    0.00000   -0.27923    0.04828
 52 Pd    0.00000   -0.06411   -0.02533
 53 Ru    0.00000   -0.04559    0.00238
 54 Pt    0.00000    0.12357    0.00379
 55 Ru    0.00000   -0.06098    0.07110
 56 Rh    0.00000    0.07606    1.42113
 57 Pt    0.00000    0.11838   -0.83388
 58 Ir    0.00000   -0.76810    0.01511
 59 Pt    0.00000    0.17391    0.30447
 60 Ru    0.00000   -0.06939    0.00368
 61 Ru    0.00000   -0.07262   -0.01642
 62 Rh    0.00000   -0.11860   -0.03428
 63 Ru    0.00000    0.08300    0.06717
 64 Pt    0.00000   -0.40084   -0.19814
 65 Ir    0.00000    0.06432   -1.02154
 66 Os    0.00000    0.70337   -0.31532
 67 Ru    0.00000    0.28248    0.01826
 68 Pd    0.00000    0.06993   -0.02921
 69 Ru    0.00000    0.05347   -0.07562
 70 Pd    0.00000    0.09839    0.02901
 71 Ir    0.00000   -0.01327   -0.03722

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.022243   16.525362    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014086   19.938737    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.018255   18.929737    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322856    1.703715   17.818600    ( 0.0000,  0.0000,  0.0000)
  11 O      5.187662    1.703715   17.818600    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.065220   22.369138    ( 0.0000,  0.0000,  0.0000)
  13 O      4.530538    1.598384   21.131406    ( 0.0000,  0.0000,  0.0000)
  14 O      1.979979    1.598384   21.131406    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.178255   16.471696    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.175117   19.820143    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.197136   18.970874    ( 0.0000,  0.0000,  0.0000)
  25 O      1.322091    4.676321   17.813551    ( 0.0000,  0.0000,  0.0000)
  26 O      5.188426    4.676321   17.813551    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.173889   22.244234    ( 0.0000,  0.0000,  0.0000)
  28 O      4.556367    4.742039   21.135229    ( 0.0000,  0.0000,  0.0000)
  29 O      1.954150    4.742039   21.135229    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.352397   16.429422    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.375720   19.945160    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.355112   18.901471    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362587    7.961468   17.800518    ( 0.0000,  0.0000,  0.0000)
  41 O      5.147930    7.961468   17.800518    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.320443   22.370425    ( 0.0000,  0.0000,  0.0000)
  43 O      4.536196    7.982667   21.349275    ( 0.0000,  0.0000,  0.0000)
  44 O      1.974322    7.982667   21.349275    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.034738   17.856652    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592933   17.757859    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.007204   21.102968    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.574247   21.192036    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.193121   17.872027    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.781060   17.761521    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.188775   20.954829    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.813611   21.194511    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.339440   17.847994    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.970136   17.748714    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.359458   21.092466    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970809   21.176540    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:53:38  -3.75         -433.326054           
iter:   2  11:53:43  -2.31  -2.36  -455.873433           
iter:   3  11:53:49  -2.61  -1.47  -433.105997           
iter:   4  11:53:54  -3.86  -2.74  -433.053267           
iter:   5  11:54:00  -4.91  -3.17  -433.059647           
iter:   6  11:54:05  -5.31  -3.04  -433.047670           
iter:   7  11:54:11  -5.49  -3.37  -433.045362           
iter:   8  11:54:16  -6.24  -3.56  -433.046186           
iter:   9  11:54:22  -6.10  -3.49  -433.044352           
iter:  10  11:54:28  -6.51  -3.46  -433.044449           
iter:  11  11:54:33  -6.88  -3.80  -433.044210           
iter:  12  11:54:39  -6.73  -3.91  -433.043677           
iter:  13  11:54:44  -7.14  -4.06  -433.044105           
iter:  14  11:54:50  -7.00  -4.05  -433.043566           
iter:  15  11:54:55  -7.15  -4.08  -433.043754           
iter:  16  11:55:01  -7.73  -4.53  -433.043710           

Converged after 16 iterations.

Dipole moment: (0.000000, -12.118432, 0.047110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.521056
Potential:     -125.487857
External:        +0.000000
XC:            -328.608502
Entropy (-ST):   -0.454814
Local:           -5.241001
--------------------------
Free energy:   -433.271117
Extrapolated:  -433.043710

Dipole-layer corrected work functions: 6.322824, 6.185718 eV

 Band  Eigenvalues  Occupancy
    0    -74.93593    2.00000
    1    -74.93125    2.00000
    2    -74.90772    2.00000
    3    -74.76205    2.00000
    4    -74.70594    2.00000
    5    -74.67246    2.00000
    6    -74.44218    2.00000
    7    -55.18033    2.00000
    8    -55.14135    2.00000
    9    -55.10488    2.00000
   10    -55.05962    2.00000
   11    -54.98039    2.00000
   12    -54.90689    2.00000
   13    -54.85933    2.00000
   14    -54.75895    2.00000
   15    -54.63801    2.00000
   16    -54.57265    2.00000
   17    -54.41649    2.00000
   18    -54.38004    2.00000
   19    -54.36842    2.00000
   20    -54.10642    2.00000
   21    -53.73252    2.00000
   22    -52.15935    2.00000
   23    -52.14690    2.00000
   24    -52.13486    2.00000
   25    -52.12934    2.00000
   26    -51.99556    2.00000
   27    -51.99115    2.00000
   28    -51.72564    2.00000
   29    -51.55365    2.00000
   30    -51.38042    2.00000
   31    -51.31079    2.00000
   32    -51.26385    2.00000
   33    -51.25380    2.00000
   34    -51.21293    2.00000
   35    -51.09777    2.00000
   36    -51.08514    2.00000
   37    -51.08050    2.00000
   38    -51.06230    2.00000
   39    -51.05323    2.00000
   40    -51.03993    2.00000
   41    -50.96904    2.00000
   42    -50.96789    2.00000
   43    -50.86867    2.00000
   44    -50.83153    2.00000
   45    -50.79122    2.00000
   46    -48.22869    2.00000
   47    -48.21864    2.00000
   48    -48.10810    2.00000
   49    -48.06348    2.00000
   50    -48.05991    2.00000
   51    -47.98195    2.00000
   52    -47.95525    2.00000
   53    -47.95235    2.00000
   54    -47.81334    2.00000
   55    -47.77782    2.00000
   56    -47.45538    2.00000
   57    -47.37856    2.00000
   58    -45.21971    2.00000
   59    -45.06543    2.00000
   60    -45.01945    2.00000
   61    -45.01109    2.00000
   62    -44.94948    2.00000
   63    -44.91164    2.00000
   64    -44.86074    2.00000
   65    -44.85011    2.00000
   66    -44.81471    2.00000
   67    -44.79882    2.00000
   68    -44.79613    2.00000
   69    -44.72773    2.00000
   70    -44.66228    2.00000
   71    -44.63356    2.00000
   72    -44.60634    2.00000
   73    -44.59662    2.00000
   74    -44.59153    2.00000
   75    -44.55563    2.00000
   76    -44.54461    2.00000
   77    -44.35537    2.00000
   78    -44.34682    2.00000
   79    -20.93669    2.00000
   80    -20.68030    2.00000
   81    -20.50729    2.00000
   82    -20.40408    2.00000
   83    -20.34885    2.00000
   84    -20.28884    2.00000
   85    -20.23838    2.00000
   86    -20.18001    2.00000
   87    -20.11255    2.00000
   88    -20.08522    2.00000
   89    -20.04026    2.00000
   90    -19.99501    2.00000
   91    -19.99256    2.00000
   92    -19.92701    2.00000
   93    -19.91923    2.00000
   94    -19.86863    2.00000
   95    -19.82848    2.00000
   96    -19.81505    2.00000
   97    -19.78300    2.00000
   98    -19.74516    2.00000
   99    -19.72491    2.00000
  100    -19.67939    2.00000
  101    -19.65912    2.00000
  102    -19.63604    2.00000
  103    -19.62583    2.00000
  104    -19.57672    2.00000
  105    -19.54147    2.00000
  106    -19.52246    2.00000
  107    -19.51339    2.00000
  108    -19.45980    2.00000
  109    -19.41635    2.00000
  110    -19.41192    2.00000
  111    -19.37358    2.00000
  112    -19.35206    2.00000
  113    -19.32741    2.00000
  114    -19.31266    2.00000
  115    -19.26713    2.00000
  116    -19.25646    2.00000
  117    -19.17511    2.00000
  118    -19.11594    2.00000
  119    -19.09606    2.00000
  120    -19.08193    2.00000
  121    -18.77209    2.00000
  122    -18.68153    2.00000
  123    -18.52004    2.00000
  124    -18.39269    2.00000
  125    -18.33367    2.00000
  126    -18.30292    2.00000
  127     -9.24828    2.00000
  128     -9.20665    2.00000
  129     -8.85546    2.00000
  130     -8.80171    2.00000
  131     -8.77856    2.00000
  132     -8.60648    2.00000
  133     -8.55931    2.00000
  134     -8.52362    2.00000
  135     -8.43707    2.00000
  136     -8.32026    2.00000
  137     -8.31231    2.00000
  138     -8.24379    2.00000
  139     -8.14997    2.00000
  140     -8.10368    2.00000
  141     -8.06399    2.00000
  142     -8.05292    2.00000
  143     -8.04583    2.00000
  144     -8.01283    2.00000
  145     -7.96181    2.00000
  146     -7.93945    2.00000
  147     -7.88543    2.00000
  148     -7.84957    2.00000
  149     -7.80377    2.00000
  150     -7.78316    2.00000
  151     -7.77040    2.00000
  152     -7.73420    2.00000
  153     -7.71442    2.00000
  154     -7.67385    2.00000
  155     -7.64191    2.00000
  156     -7.60493    2.00000
  157     -7.54099    2.00000
  158     -7.52680    2.00000
  159     -7.50464    2.00000
  160     -7.46704    2.00000
  161     -7.42819    2.00000
  162     -7.40359    2.00000
  163     -7.36728    2.00000
  164     -7.32451    2.00000
  165     -7.29813    2.00000
  166     -7.26822    2.00000
  167     -7.20199    2.00000
  168     -7.14113    2.00000
  169     -7.09844    2.00000
  170     -7.08779    2.00000
  171     -7.04499    2.00000
  172     -7.01999    2.00000
  173     -6.96881    2.00000
  174     -6.91854    2.00000
  175     -6.86179    2.00000
  176     -6.79797    2.00000
  177     -6.75299    2.00000
  178     -6.73257    2.00000
  179     -6.68973    2.00000
  180     -6.64933    2.00000
  181     -6.62792    2.00000
  182     -6.55743    2.00000
  183     -6.50889    2.00000
  184     -6.42995    2.00000
  185     -6.40720    2.00000
  186     -6.31512    2.00000
  187     -6.25836    2.00000
  188     -6.23281    2.00000
  189     -6.19141    2.00000
  190     -6.15533    2.00000
  191     -6.08358    2.00000
  192     -6.04531    2.00000
  193     -6.03649    2.00000
  194     -5.98462    2.00000
  195     -5.94343    2.00000
  196     -5.91040    2.00000
  197     -5.87977    2.00000
  198     -5.84046    2.00000
  199     -5.80804    2.00000
  200     -5.77932    2.00000
  201     -5.72909    2.00000
  202     -5.68319    2.00000
  203     -5.66920    2.00000
  204     -5.63501    2.00000
  205     -5.58475    2.00000
  206     -5.55769    2.00000
  207     -5.54184    2.00000
  208     -5.52102    2.00000
  209     -5.49394    2.00000
  210     -5.45583    2.00000
  211     -5.42898    2.00000
  212     -5.39951    2.00000
  213     -5.38852    2.00000
  214     -5.35876    2.00000
  215     -5.34145    2.00000
  216     -5.28221    2.00000
  217     -5.24637    2.00000
  218     -5.23691    2.00000
  219     -5.20663    2.00000
  220     -5.17400    2.00000
  221     -5.15347    2.00000
  222     -5.11798    2.00000
  223     -5.06806    2.00000
  224     -5.04117    2.00000
  225     -5.00776    2.00000
  226     -4.98450    2.00000
  227     -4.96560    2.00000
  228     -4.93626    2.00000
  229     -4.90781    2.00000
  230     -4.84902    2.00000
  231     -4.82610    2.00000
  232     -4.78598    2.00000
  233     -4.74342    2.00000
  234     -4.69244    2.00000
  235     -4.66984    2.00000
  236     -4.62039    2.00000
  237     -4.58878    2.00000
  238     -4.55152    2.00000
  239     -4.44588    2.00000
  240     -4.42552    2.00000
  241     -4.35455    2.00000
  242     -4.34424    2.00000
  243     -4.31583    2.00000
  244     -4.26839    2.00000
  245     -4.23447    2.00000
  246     -4.17402    2.00000
  247     -4.13877    2.00000
  248     -4.11252    2.00000
  249     -4.08232    2.00000
  250     -4.04709    2.00000
  251     -4.00343    2.00000
  252     -3.96233    2.00000
  253     -3.94949    2.00000
  254     -3.90043    2.00000
  255     -3.88035    2.00000
  256     -3.78678    2.00000
  257     -3.73620    2.00000
  258     -3.69955    2.00000
  259     -3.63853    2.00000
  260     -3.61420    2.00000
  261     -3.57767    2.00000
  262     -3.54885    2.00000
  263     -3.46413    2.00000
  264     -3.42730    2.00000
  265     -3.40735    2.00000
  266     -3.33174    2.00000
  267     -3.29160    2.00000
  268     -3.25791    2.00000
  269     -3.23390    2.00000
  270     -3.18560    2.00000
  271     -3.13662    2.00000
  272     -3.11385    2.00000
  273     -3.04125    2.00000
  274     -3.03077    2.00000
  275     -3.01819    2.00000
  276     -2.96914    2.00000
  277     -2.93344    2.00000
  278     -2.91742    2.00000
  279     -2.85402    2.00000
  280     -2.80938    2.00000
  281     -2.76922    2.00000
  282     -2.71555    2.00000
  283     -2.68257    2.00000
  284     -2.65099    2.00000
  285     -2.60821    2.00000
  286     -2.56585    2.00000
  287     -2.54586    2.00000
  288     -2.52974    2.00000
  289     -2.49382    2.00000
  290     -2.46266    2.00000
  291     -2.36982    2.00000
  292     -2.34097    2.00000
  293     -2.29406    2.00000
  294     -2.27621    2.00000
  295     -2.25070    2.00000
  296     -2.22675    2.00000
  297     -2.20276    2.00000
  298     -2.18692    2.00000
  299     -2.17080    2.00000
  300     -2.14196    2.00000
  301     -2.08774    2.00000
  302     -2.08232    2.00000
  303     -1.99121    2.00000
  304     -1.95997    2.00000
  305     -1.93026    2.00000
  306     -1.92295    2.00000
  307     -1.87731    2.00000
  308     -1.83145    2.00000
  309     -1.80445    2.00000
  310     -1.77940    2.00000
  311     -1.74497    2.00000
  312     -1.64157    2.00000
  313     -1.61538    2.00000
  314     -1.57594    2.00000
  315     -1.51597    2.00000
  316     -1.48465    2.00000
  317     -1.46670    2.00000
  318     -1.44618    1.99999
  319     -1.34525    1.99994
  320     -1.31738    1.99990
  321     -1.21750    1.99927
  322     -1.19220    1.99879
  323     -1.11418    1.99427
  324     -1.07418    1.98729
  325     -1.04261    1.97624
  326     -0.99687    1.94172
  327     -0.96034    1.88266
  328     -0.90142    1.66322
  329     -0.87092    1.45701
  330     -0.82241    1.00837
  331     -0.81042    0.88899
  332     -0.78163    0.62055
  333     -0.74015    0.32809
  334     -0.68442    0.12097
  335     -0.64948    0.06203
  336     -0.60198    0.02445
  337     -0.58539    0.01761
  338     -0.56688    0.01220
  339     -0.54669    0.00816
  340     -0.52987    0.00584
  341     -0.46589    0.00163
  342     -0.40401    0.00047
  343     -0.35462    0.00018
  344     -0.32782    0.00010
  345     -0.30340    0.00006
  346     -0.23716    0.00002
  347     -0.14896    0.00000
  348     -0.10461    0.00000
  349     -0.07426    0.00000
  350     -0.05156    0.00000
  351      0.00243    0.00000
  352      0.06363    0.00000
  353      0.14459    0.00000
  354      0.22656    0.00000
  355      0.43057    0.00000
  356      0.67000    0.00000
  357      0.69203    0.00000
  358      0.72917    0.00000
  359      0.86781    0.00000
  360      1.09401    0.00000
  361      1.14538    0.00000
  362      1.41540    0.00000
  363      1.51347    0.00000
  364      1.63679    0.00000
  365      1.64251    0.00000
  366      1.73571    0.00000
  367      1.78441    0.00000
  368      1.87618    0.00000
  369      1.93278    0.00000
  370      2.08609    0.00000
  371      2.16038    0.00000
  372      2.20488    0.00000
  373      2.31648    0.00000
  374      2.41998    0.00000
  375      2.48667    0.00000
  376      2.53123    0.00000
  377      2.58134    0.00000
  378      2.67548    0.00000
  379      2.80415    0.00000
  380      2.85040    0.00000
  381      2.87203    0.00000
  382      2.97910    0.00000
  383      3.01691    0.00000
  384      3.09064    0.00000
  385      3.22063    0.00000
  386      3.25343    0.00000
  387      3.36881    0.00000
  388      3.50821    0.00000
  389      3.62632    0.00000
  390      3.82302    0.00000
  391      4.11191    0.00000
  392      4.22733    0.00000
  393      4.77126    0.00000
  394      5.11006    0.00000
  395      5.25454    0.00000
  396      5.56306    0.00000
  397      5.63013    0.00000
  398      5.95301    0.00000
  399      6.07745    0.00000
  400      6.19021    0.00000
  401      6.32172    0.00000

Fermi level: -0.82157

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15912    2.64032
  1 O     0.00000   -0.07407   -1.12595
  2 O     0.46049   -0.02226   -0.66010
  3 O    -0.46049   -0.02226   -0.66010
  4 O     0.00000   -0.00898   -0.00790
  5 O     0.00000    0.16740   -0.78363
  6 O     0.38178    0.48092   -0.00427
  7 O    -0.38178    0.48092   -0.00427
  8 O     0.00000   -0.00422    0.01788
  9 O     0.00000    0.01570   -0.01668
 10 O     0.00205   -0.00283    0.00171
 11 O    -0.00205   -0.00283    0.00171
 12 O     0.00000   -0.00456   -0.01811
 13 O    -0.00982   -0.01417    0.02039
 14 O     0.00982   -0.01417    0.02039
 15 O     0.00000   -0.58057    0.03116
 16 O     0.00000   -0.47287    0.16889
 17 O    -0.70816    0.01689   -0.74727
 18 O     0.70816    0.01689   -0.74727
 19 O     0.00000    0.00363   -0.00276
 20 O     0.00000   -0.60533    0.53333
 21 O    -1.38327    0.42961   -0.04020
 22 O     1.38327    0.42961   -0.04020
 23 O     0.00000    0.00410   -0.02058
 24 O     0.00000    0.00422    0.02675
 25 O    -0.00214    0.00340   -0.00132
 26 O     0.00214    0.00340   -0.00132
 27 O     0.00000    0.01485   -0.02369
 28 O     0.01465    0.00834    0.02925
 29 O    -0.01465    0.00834    0.02925
 30 O     0.00000    0.61831    1.69289
 31 O    -0.00000    0.39854    1.00792
 32 O     0.44643    0.02801   -0.70452
 33 O    -0.44643    0.02801   -0.70452
 34 O     0.00000    0.01422   -0.00621
 35 O     0.00000    0.38091   -0.40315
 36 O    -0.06612   -0.90983   -0.03183
 37 O     0.06612   -0.90983   -0.03183
 38 O     0.00000    0.01352    0.00441
 39 O     0.00000   -0.00841   -0.00487
 40 O    -0.00137    0.01411    0.05093
 41 O     0.00137    0.01411    0.05093
 42 O     0.00000    0.00369   -0.00693
 43 O    -0.00396   -0.02475   -0.00808
 44 O     0.00396   -0.02475   -0.00808
 45 O     0.00000    0.06200    1.32832
 46 O     0.00000   -0.51431    0.81917
 47 O     0.00000    0.51915    0.80588
 48 Pt    0.00000    0.31503   -0.55219
 49 Ir    0.00000   -0.10940   -0.83445
 50 Rh    0.00000    0.03878    0.28635
 51 Ir    0.00000   -0.28133    0.04046
 52 Pd    0.00000   -0.03592    0.00030
 53 Ru    0.00000   -0.01442   -0.00324
 54 Pt    0.00000    0.05612   -0.02086
 55 Ru    0.00000   -0.00947    0.02150
 56 Rh    0.00000    0.07575    1.41156
 57 Pt    0.00000    0.11951   -0.83983
 58 Ir    0.00000   -0.77217   -0.00969
 59 Pt    0.00000    0.17530    0.30335
 60 Ru    0.00000    0.02589   -0.00034
 61 Ru    0.00000    0.04275    0.00707
 62 Rh    0.00000   -0.03668   -0.00684
 63 Ru    0.00000    0.00380    0.02257
 64 Pt    0.00000   -0.40239   -0.21911
 65 Ir    0.00000    0.06462   -1.02696
 66 Os    0.00000    0.69857   -0.35734
 67 Ru    0.00000    0.28243    0.00637
 68 Pd    0.00000    0.02213    0.00296
 69 Ru    0.00000   -0.00912   -0.00389
 70 Pd    0.00000    0.00930    0.00823
 71 Ir    0.00000    0.01845    0.01231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.020232   16.527421    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014214   19.941409    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.020169   18.928375    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322637    1.703076   17.820139    ( 0.0000,  0.0000,  0.0000)
  11 O      5.187881    1.703076   17.820139    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.066449   22.367223    ( 0.0000,  0.0000,  0.0000)
  13 O      4.529153    1.597683   21.134566    ( 0.0000,  0.0000,  0.0000)
  14 O      1.981365    1.597683   21.134566    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.179815   16.471660    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.174533   19.819838    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.197805   18.971527    ( 0.0000,  0.0000,  0.0000)
  25 O      1.321543    4.678626   17.813623    ( 0.0000,  0.0000,  0.0000)
  26 O      5.188974    4.678626   17.813623    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.175869   22.239004    ( 0.0000,  0.0000,  0.0000)
  28 O      4.557889    4.743106   21.137681    ( 0.0000,  0.0000,  0.0000)
  29 O      1.952629    4.743106   21.137681    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.355047   16.430034    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.378123   19.947798    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.354299   18.902926    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362700    7.962590   17.810257    ( 0.0000,  0.0000,  0.0000)
  41 O      5.147817    7.962590   17.810257    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.319607   22.370369    ( 0.0000,  0.0000,  0.0000)
  43 O      4.536946    7.980815   21.348340    ( 0.0000,  0.0000,  0.0000)
  44 O      1.973571    7.980815   21.348340    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.032178   17.857147    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.591354   17.756833    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.004370   21.100614    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.572312   21.192987    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.195325   17.872448    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.784744   17.763002    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187000   20.954906    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.816139   21.196151    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.341396   17.849259    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.970581   17.750138    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.358210   21.097336    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970653   21.179002    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:55:10  -3.57         -433.725029           
iter:   2  11:55:15  -1.98  -2.18  -482.709665           
iter:   3  11:55:21  -2.39  -1.29  -434.213040           
iter:   4  11:55:27  -3.13  -2.08  -433.077133           
iter:   5  11:55:32  -4.29  -2.90  -433.052272           
iter:   6  11:55:38  -5.12  -3.21  -433.049284           
iter:   7  11:55:43  -5.23  -3.32  -433.046613           
iter:   8  11:55:49  -5.66  -3.51  -433.045566           
iter:   9  11:55:54  -6.09  -3.34  -433.046290           
iter:  10  11:56:00  -6.30  -3.55  -433.045076           
iter:  11  11:56:06  -6.52  -3.42  -433.044515           
iter:  12  11:56:11  -6.56  -3.50  -433.044241           
iter:  13  11:56:17  -6.69  -3.72  -433.044130           
iter:  14  11:56:22  -6.76  -3.74  -433.044126           
iter:  15  11:56:28  -6.23  -3.94  -433.045545           
iter:  16  11:56:34  -7.14  -3.72  -433.044345           
iter:  17  11:56:39  -7.31  -4.28  -433.044085           
iter:  18  11:56:45  -7.43  -4.06  -433.044413           

Converged after 18 iterations.

Dipole moment: (0.000000, -12.248448, 0.050390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +27.002438
Potential:     -125.881346
External:        +0.000000
XC:            -328.694226
Entropy (-ST):   -0.454803
Local:           -5.243877
--------------------------
Free energy:   -433.271815
Extrapolated:  -433.044413

Dipole-layer corrected work functions: 6.320962, 6.174309 eV

 Band  Eigenvalues  Occupancy
    0    -74.94595    2.00000
    1    -74.93560    2.00000
    2    -74.90066    2.00000
    3    -74.75697    2.00000
    4    -74.70088    2.00000
    5    -74.66748    2.00000
    6    -74.43878    2.00000
    7    -55.17639    2.00000
    8    -55.13728    2.00000
    9    -55.10124    2.00000
   10    -55.05572    2.00000
   11    -54.97629    2.00000
   12    -54.90318    2.00000
   13    -54.85600    2.00000
   14    -54.75516    2.00000
   15    -54.63428    2.00000
   16    -54.56956    2.00000
   17    -54.41283    2.00000
   18    -54.37780    2.00000
   19    -54.36551    2.00000
   20    -54.10440    2.00000
   21    -53.73179    2.00000
   22    -52.15623    2.00000
   23    -52.14164    2.00000
   24    -52.12851    2.00000
   25    -52.12373    2.00000
   26    -51.99346    2.00000
   27    -51.98569    2.00000
   28    -51.72133    2.00000
   29    -51.55083    2.00000
   30    -51.37696    2.00000
   31    -51.30794    2.00000
   32    -51.25987    2.00000
   33    -51.25406    2.00000
   34    -51.20987    2.00000
   35    -51.10108    2.00000
   36    -51.08139    2.00000
   37    -51.07275    2.00000
   38    -51.05957    2.00000
   39    -51.04945    2.00000
   40    -51.03655    2.00000
   41    -50.96644    2.00000
   42    -50.96513    2.00000
   43    -50.86581    2.00000
   44    -50.83192    2.00000
   45    -50.78897    2.00000
   46    -48.22298    2.00000
   47    -48.21366    2.00000
   48    -48.10446    2.00000
   49    -48.06000    2.00000
   50    -48.05409    2.00000
   51    -47.97608    2.00000
   52    -47.95105    2.00000
   53    -47.94633    2.00000
   54    -47.80987    2.00000
   55    -47.77380    2.00000
   56    -47.45027    2.00000
   57    -47.37288    2.00000
   58    -45.21104    2.00000
   59    -45.07244    2.00000
   60    -45.01391    2.00000
   61    -45.00898    2.00000
   62    -44.94258    2.00000
   63    -44.92132    2.00000
   64    -44.86679    2.00000
   65    -44.85080    2.00000
   66    -44.82414    2.00000
   67    -44.81025    2.00000
   68    -44.79028    2.00000
   69    -44.72320    2.00000
   70    -44.65731    2.00000
   71    -44.63021    2.00000
   72    -44.60133    2.00000
   73    -44.59283    2.00000
   74    -44.58645    2.00000
   75    -44.55021    2.00000
   76    -44.53862    2.00000
   77    -44.35211    2.00000
   78    -44.34311    2.00000
   79    -20.93231    2.00000
   80    -20.67665    2.00000
   81    -20.50382    2.00000
   82    -20.39898    2.00000
   83    -20.34425    2.00000
   84    -20.28481    2.00000
   85    -20.23442    2.00000
   86    -20.17703    2.00000
   87    -20.10949    2.00000
   88    -20.08157    2.00000
   89    -20.03670    2.00000
   90    -19.99158    2.00000
   91    -19.98964    2.00000
   92    -19.92342    2.00000
   93    -19.91640    2.00000
   94    -19.86679    2.00000
   95    -19.82436    2.00000
   96    -19.81054    2.00000
   97    -19.77659    2.00000
   98    -19.74327    2.00000
   99    -19.72208    2.00000
  100    -19.67844    2.00000
  101    -19.65572    2.00000
  102    -19.63484    2.00000
  103    -19.62226    2.00000
  104    -19.56973    2.00000
  105    -19.53772    2.00000
  106    -19.51597    2.00000
  107    -19.50907    2.00000
  108    -19.45708    2.00000
  109    -19.41378    2.00000
  110    -19.40852    2.00000
  111    -19.36968    2.00000
  112    -19.34297    2.00000
  113    -19.32415    2.00000
  114    -19.31173    2.00000
  115    -19.26836    2.00000
  116    -19.25309    2.00000
  117    -19.17163    2.00000
  118    -19.11511    2.00000
  119    -19.09479    2.00000
  120    -19.07983    2.00000
  121    -18.78518    2.00000
  122    -18.69766    2.00000
  123    -18.52995    2.00000
  124    -18.38986    2.00000
  125    -18.33100    2.00000
  126    -18.30021    2.00000
  127     -9.24534    2.00000
  128     -9.20241    2.00000
  129     -8.84945    2.00000
  130     -8.79697    2.00000
  131     -8.77541    2.00000
  132     -8.60241    2.00000
  133     -8.55440    2.00000
  134     -8.51785    2.00000
  135     -8.43395    2.00000
  136     -8.31560    2.00000
  137     -8.30466    2.00000
  138     -8.23944    2.00000
  139     -8.14607    2.00000
  140     -8.09972    2.00000
  141     -8.05960    2.00000
  142     -8.05068    2.00000
  143     -8.04194    2.00000
  144     -8.00974    2.00000
  145     -7.95764    2.00000
  146     -7.93554    2.00000
  147     -7.88105    2.00000
  148     -7.84492    2.00000
  149     -7.80280    2.00000
  150     -7.78304    2.00000
  151     -7.76706    2.00000
  152     -7.73438    2.00000
  153     -7.71311    2.00000
  154     -7.67039    2.00000
  155     -7.63813    2.00000
  156     -7.60181    2.00000
  157     -7.53871    2.00000
  158     -7.52782    2.00000
  159     -7.50300    2.00000
  160     -7.46641    2.00000
  161     -7.42419    2.00000
  162     -7.40550    2.00000
  163     -7.36733    2.00000
  164     -7.32320    2.00000
  165     -7.30159    2.00000
  166     -7.26565    2.00000
  167     -7.19892    2.00000
  168     -7.14109    2.00000
  169     -7.09768    2.00000
  170     -7.08563    2.00000
  171     -7.04069    2.00000
  172     -7.01769    2.00000
  173     -6.96541    2.00000
  174     -6.91553    2.00000
  175     -6.85759    2.00000
  176     -6.79470    2.00000
  177     -6.74821    2.00000
  178     -6.73040    2.00000
  179     -6.68765    2.00000
  180     -6.64598    2.00000
  181     -6.62480    2.00000
  182     -6.55574    2.00000
  183     -6.50664    2.00000
  184     -6.42979    2.00000
  185     -6.40494    2.00000
  186     -6.31005    2.00000
  187     -6.25567    2.00000
  188     -6.22933    2.00000
  189     -6.18693    2.00000
  190     -6.15222    2.00000
  191     -6.07818    2.00000
  192     -6.04540    2.00000
  193     -6.03312    2.00000
  194     -5.98198    2.00000
  195     -5.94343    2.00000
  196     -5.90837    2.00000
  197     -5.87686    2.00000
  198     -5.83888    2.00000
  199     -5.80606    2.00000
  200     -5.77649    2.00000
  201     -5.72639    2.00000
  202     -5.68037    2.00000
  203     -5.66861    2.00000
  204     -5.63203    2.00000
  205     -5.58227    2.00000
  206     -5.55344    2.00000
  207     -5.53994    2.00000
  208     -5.51836    2.00000
  209     -5.49291    2.00000
  210     -5.45363    2.00000
  211     -5.42610    2.00000
  212     -5.39652    2.00000
  213     -5.38589    2.00000
  214     -5.35533    2.00000
  215     -5.34027    2.00000
  216     -5.27951    2.00000
  217     -5.24280    2.00000
  218     -5.23316    2.00000
  219     -5.20574    2.00000
  220     -5.17136    2.00000
  221     -5.15133    2.00000
  222     -5.11419    2.00000
  223     -5.06628    2.00000
  224     -5.03792    2.00000
  225     -5.00592    2.00000
  226     -4.97951    2.00000
  227     -4.96173    2.00000
  228     -4.93605    2.00000
  229     -4.90769    2.00000
  230     -4.84316    2.00000
  231     -4.82297    2.00000
  232     -4.78144    2.00000
  233     -4.74018    2.00000
  234     -4.68951    2.00000
  235     -4.66785    2.00000
  236     -4.61670    2.00000
  237     -4.58495    2.00000
  238     -4.54789    2.00000
  239     -4.44485    2.00000
  240     -4.42310    2.00000
  241     -4.35196    2.00000
  242     -4.34058    2.00000
  243     -4.31143    2.00000
  244     -4.26720    2.00000
  245     -4.23255    2.00000
  246     -4.17295    2.00000
  247     -4.13641    2.00000
  248     -4.11054    2.00000
  249     -4.08297    2.00000
  250     -4.04778    2.00000
  251     -4.00625    2.00000
  252     -3.96091    2.00000
  253     -3.94779    2.00000
  254     -3.89993    2.00000
  255     -3.87900    2.00000
  256     -3.78365    2.00000
  257     -3.73992    2.00000
  258     -3.70115    2.00000
  259     -3.63711    2.00000
  260     -3.61246    2.00000
  261     -3.57519    2.00000
  262     -3.54757    2.00000
  263     -3.46356    2.00000
  264     -3.42611    2.00000
  265     -3.40536    2.00000
  266     -3.32831    2.00000
  267     -3.28898    2.00000
  268     -3.25590    2.00000
  269     -3.23168    2.00000
  270     -3.18188    2.00000
  271     -3.13223    2.00000
  272     -3.11205    2.00000
  273     -3.03743    2.00000
  274     -3.02600    2.00000
  275     -3.01632    2.00000
  276     -2.96650    2.00000
  277     -2.92935    2.00000
  278     -2.91453    2.00000
  279     -2.84959    2.00000
  280     -2.80654    2.00000
  281     -2.76698    2.00000
  282     -2.71391    2.00000
  283     -2.67831    2.00000
  284     -2.64519    2.00000
  285     -2.60433    2.00000
  286     -2.56227    2.00000
  287     -2.54203    2.00000
  288     -2.52498    2.00000
  289     -2.49048    2.00000
  290     -2.45965    2.00000
  291     -2.36644    2.00000
  292     -2.33697    2.00000
  293     -2.29094    2.00000
  294     -2.27368    2.00000
  295     -2.24790    2.00000
  296     -2.22345    2.00000
  297     -2.19897    2.00000
  298     -2.18455    2.00000
  299     -2.16888    2.00000
  300     -2.13860    2.00000
  301     -2.08406    2.00000
  302     -2.08088    2.00000
  303     -1.98696    2.00000
  304     -1.95632    2.00000
  305     -1.92734    2.00000
  306     -1.92113    2.00000
  307     -1.87503    2.00000
  308     -1.82935    2.00000
  309     -1.80350    2.00000
  310     -1.77643    2.00000
  311     -1.74229    2.00000
  312     -1.63855    2.00000
  313     -1.61139    2.00000
  314     -1.57275    2.00000
  315     -1.51162    2.00000
  316     -1.48130    2.00000
  317     -1.46265    2.00000
  318     -1.44214    1.99999
  319     -1.34049    1.99994
  320     -1.31309    1.99990
  321     -1.21308    1.99927
  322     -1.19029    1.99885
  323     -1.11120    1.99442
  324     -1.07115    1.98761
  325     -1.03919    1.97665
  326     -0.99315    1.94238
  327     -0.95664    1.88402
  328     -0.89725    1.66401
  329     -0.86686    1.45898
  330     -0.81761    1.00353
  331     -0.80566    0.88455
  332     -0.77661    0.61453
  333     -0.73705    0.33481
  334     -0.68146    0.12407
  335     -0.64392    0.06055
  336     -0.59949    0.02535
  337     -0.58282    0.01823
  338     -0.56078    0.01177
  339     -0.54463    0.00853
  340     -0.52336    0.00559
  341     -0.46178    0.00163
  342     -0.40117    0.00049
  343     -0.35126    0.00018
  344     -0.32367    0.00010
  345     -0.29892    0.00006
  346     -0.23417    0.00002
  347     -0.14541    0.00000
  348     -0.10036    0.00000
  349     -0.07033    0.00000
  350     -0.04674    0.00000
  351      0.00471    0.00000
  352      0.06777    0.00000
  353      0.14790    0.00000
  354      0.23275    0.00000
  355      0.43481    0.00000
  356      0.67281    0.00000
  357      0.69519    0.00000
  358      0.72850    0.00000
  359      0.87246    0.00000
  360      1.09728    0.00000
  361      1.14817    0.00000
  362      1.41805    0.00000
  363      1.51699    0.00000
  364      1.63761    0.00000
  365      1.64403    0.00000
  366      1.73959    0.00000
  367      1.78535    0.00000
  368      1.87817    0.00000
  369      1.93588    0.00000
  370      2.08958    0.00000
  371      2.16338    0.00000
  372      2.20944    0.00000
  373      2.31833    0.00000
  374      2.42278    0.00000
  375      2.48982    0.00000
  376      2.53461    0.00000
  377      2.58526    0.00000
  378      2.68068    0.00000
  379      2.80826    0.00000
  380      2.85710    0.00000
  381      2.87610    0.00000
  382      2.98366    0.00000
  383      3.02339    0.00000
  384      3.09442    0.00000
  385      3.22552    0.00000
  386      3.25893    0.00000
  387      3.38054    0.00000
  388      3.51030    0.00000
  389      3.63039    0.00000
  390      3.82567    0.00000
  391      4.11473    0.00000
  392      4.22829    0.00000
  393      4.77398    0.00000
  394      5.10996    0.00000
  395      5.25526    0.00000
  396      5.55930    0.00000
  397      5.63182    0.00000
  398      5.98421    0.00000
  399      6.09749    0.00000
  400      6.20690    0.00000
  401      6.31780    0.00000

Fermi level: -0.81726

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15716    2.66430
  1 O     0.00000   -0.07045   -1.12782
  2 O     0.45684   -0.02062   -0.65972
  3 O    -0.45684   -0.02062   -0.65972
  4 O     0.00000   -0.00264   -0.05531
  5 O     0.00000    0.14564   -0.76458
  6 O     0.37901    0.47933    0.00046
  7 O    -0.37901    0.47933    0.00046
  8 O     0.00000   -0.00896   -0.01806
  9 O     0.00000   -0.00247    0.03574
 10 O    -0.00181    0.00569   -0.01603
 11 O     0.00181    0.00569   -0.01603
 12 O     0.00000   -0.03636    0.07799
 13 O     0.02539    0.01676   -0.00061
 14 O    -0.02539    0.01676   -0.00061
 15 O     0.00000   -0.58595    0.03685
 16 O     0.00000   -0.47514    0.16274
 17 O    -0.71012    0.01571   -0.74703
 18 O     0.71012    0.01571   -0.74703
 19 O     0.00000   -0.01151    0.00422
 20 O     0.00000   -0.60156    0.54260
 21 O    -1.38475    0.42970   -0.03680
 22 O     1.38475    0.42970   -0.03680
 23 O     0.00000    0.01582   -0.02828
 24 O     0.00000    0.00694   -0.00244
 25 O     0.00751   -0.00129    0.00640
 26 O    -0.00751   -0.00129    0.00640
 27 O     0.00000   -0.00886    0.04397
 28 O    -0.03801   -0.01858    0.01509
 29 O     0.03801   -0.01858    0.01509
 30 O     0.00000    0.62243    1.70525
 31 O    -0.00000    0.39781    1.00467
 32 O     0.44232    0.02819   -0.71143
 33 O    -0.44232    0.02819   -0.71143
 34 O     0.00000    0.01114    0.00060
 35 O     0.00000    0.39990   -0.37830
 36 O    -0.06350   -0.90766   -0.02799
 37 O     0.06350   -0.90766   -0.02799
 38 O     0.00000   -0.02480   -0.02924
 39 O     0.00000    0.01059    0.02774
 40 O    -0.00276   -0.00898    0.03541
 41 O     0.00276   -0.00898    0.03541
 42 O     0.00000    0.03048    0.08205
 43 O    -0.03911    0.04238    0.01297
 44 O     0.03911    0.04238    0.01297
 45 O     0.00000    0.06160    1.33106
 46 O     0.00000   -0.51686    0.81950
 47 O     0.00000    0.52077    0.80682
 48 Pt    0.00000    0.31437   -0.53721
 49 Ir    0.00000   -0.10846   -0.83042
 50 Rh    0.00000    0.03207    0.31224
 51 Ir    0.00000   -0.27402    0.04866
 52 Pd    0.00000    0.05119    0.00601
 53 Ru    0.00000    0.09612    0.01144
 54 Pt    0.00000   -0.11055    0.03772
 55 Ru    0.00000    0.05985    0.00099
 56 Rh    0.00000    0.07550    1.41622
 57 Pt    0.00000    0.11887   -0.83517
 58 Ir    0.00000   -0.76377    0.00490
 59 Pt    0.00000    0.16987    0.30473
 60 Ru    0.00000   -0.04666    0.00187
 61 Ru    0.00000   -0.07858   -0.01179
 62 Rh    0.00000    0.04053    0.01555
 63 Ru    0.00000   -0.03828   -0.01172
 64 Pt    0.00000   -0.40102   -0.21138
 65 Ir    0.00000    0.06320   -1.02208
 66 Os    0.00000    0.70350   -0.34012
 67 Ru    0.00000    0.28305    0.01474
 68 Pd    0.00000    0.02010   -0.01789
 69 Ru    0.00000   -0.01826   -0.04884
 70 Pd    0.00000    0.02946    0.00157
 71 Ir    0.00000    0.01501   -0.02516

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
           OIr   O     O          
                   Pd             
         ORu   O     O            
       O   O     Rh               
        Ru   O O   ORu   O        
         O Pd  Pt                 
       O     O   ORu   O          
         Ru    O   O              
           ORu  Ru   O O          
       PdO       O Os             
          Pt   O     O            
       O   O     Ir               
        Ir   O O   OIr   O        
         O Pt  RhO                
       O     O    Pt   O          
         Rh    O   O              
           O    Ir   O            
       Pt        O                
               O                  
                                  
                                  
                                  
                                  

Positions:
   0 O      0.000000    0.000000   13.255254    ( 0.0000,  0.0000,  0.0000)
   1 O      3.255259    0.000000   12.531091    ( 0.0000,  0.0000,  0.0000)
   2 O      1.265546    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   3 O      5.244972    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
   4 O      3.255259    0.021121   16.526511    ( 0.0000,  0.0000,  0.0000)
   5 O      0.000000    0.000000   15.786345    ( 0.0000,  0.0000,  0.0000)
   6 O      4.520804    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   7 O      1.989713    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
   8 O      0.000000    0.014158   19.940228    ( 0.0000,  0.0000,  0.0000)
   9 O      3.255259    0.019323   18.928977    ( 0.0000,  0.0000,  0.0000)
  10 O      1.322734    1.703359   17.819459    ( 0.0000,  0.0000,  0.0000)
  11 O      5.187784    1.703359   17.819459    ( 0.0000,  0.0000,  0.0000)
  12 O     -0.000000    0.065906   22.368069    ( 0.0000,  0.0000,  0.0000)
  13 O      4.529765    1.597993   21.133169    ( 0.0000,  0.0000,  0.0000)
  14 O      1.980752    1.597993   21.133169    ( 0.0000,  0.0000,  0.0000)
  15 O      0.000000    3.183324   13.255254    ( 0.0000,  0.0000,  0.0000)
  16 O      3.255259    3.183324   12.531091    ( 0.0000,  0.0000,  0.0000)
  17 O      1.265546    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  18 O      5.244972    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  19 O      3.255259    3.179125   16.471676    ( 0.0000,  0.0000,  0.0000)
  20 O     -0.000000    3.183324   15.786345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.520804    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  22 O      1.989713    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    3.174791   19.819973    ( 0.0000,  0.0000,  0.0000)
  24 O      3.255259    3.197509   18.971238    ( 0.0000,  0.0000,  0.0000)
  25 O      1.321786    4.677607   17.813591    ( 0.0000,  0.0000,  0.0000)
  26 O      5.188732    4.677607   17.813591    ( 0.0000,  0.0000,  0.0000)
  27 O     -0.000000    3.174993   22.241317    ( 0.0000,  0.0000,  0.0000)
  28 O      4.557216    4.742634   21.136597    ( 0.0000,  0.0000,  0.0000)
  29 O      1.953301    4.742634   21.136597    ( 0.0000,  0.0000,  0.0000)
  30 O      0.000000    6.366648   13.255254    ( 0.0000,  0.0000,  0.0000)
  31 O      3.255259    6.366648   12.531091    ( 0.0000,  0.0000,  0.0000)
  32 O      1.265546    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  33 O      5.244972    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  34 O      3.255259    6.353875   16.429764    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    6.366648   15.786345    ( 0.0000,  0.0000,  0.0000)
  36 O      4.520804    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  37 O      1.989713    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  38 O      0.000000    6.377060   19.946632    ( 0.0000,  0.0000,  0.0000)
  39 O      3.255259    6.354658   18.902283    ( 0.0000,  0.0000,  0.0000)
  40 O      1.362650    7.962094   17.805951    ( 0.0000,  0.0000,  0.0000)
  41 O      5.147867    7.962094   17.805951    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    6.319977   22.370393    ( 0.0000,  0.0000,  0.0000)
  43 O      4.536614    7.981634   21.348753    ( 0.0000,  0.0000,  0.0000)
  44 O      1.973903    7.981634   21.348753    ( 0.0000,  0.0000,  0.0000)
  45 O      3.255259    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  46 O      3.255259    3.183324   10.000000    ( 0.0000,  0.0000,  0.0000)
  47 O      3.255259    6.366648   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pt     0.000000    0.000000   11.265545    ( 0.0000,  0.0000,  0.0000)
  49 Ir     3.255259    1.591662   11.265545    ( 0.0000,  0.0000,  0.0000)
  50 Rh     3.255259    0.000000   14.520799    ( 0.0000,  0.0000,  0.0000)
  51 Ir     0.000000    1.591662   14.520799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     0.000000    0.033310   17.856928    ( 0.0000,  0.0000,  0.0000)
  53 Ru     3.255259    1.592052   17.757286    ( 0.0000,  0.0000,  0.0000)
  54 Pt     3.255259   -0.005623   21.101655    ( 0.0000,  0.0000,  0.0000)
  55 Ru    -0.000000    1.573167   21.192567    ( 0.0000,  0.0000,  0.0000)
  56 Rh    -0.000000    3.183324   11.265545    ( 0.0000,  0.0000,  0.0000)
  57 Pt     3.255259    4.774986   11.265545    ( 0.0000,  0.0000,  0.0000)
  58 Ir     3.255259    3.183324   14.520799    ( 0.0000,  0.0000,  0.0000)
  59 Pt     0.000000    4.774986   14.520799    ( 0.0000,  0.0000,  0.0000)
  60 Ru     0.000000    3.194351   17.872262    ( 0.0000,  0.0000,  0.0000)
  61 Ru     3.255259    4.783115   17.762347    ( 0.0000,  0.0000,  0.0000)
  62 Rh     3.255259    3.187785   20.954872    ( 0.0000,  0.0000,  0.0000)
  63 Ru    -0.000000    4.815022   21.195426    ( 0.0000,  0.0000,  0.0000)
  64 Pt    -0.000000    6.366648   11.265545    ( 0.0000,  0.0000,  0.0000)
  65 Ir     3.255259    7.958310   11.265545    ( 0.0000,  0.0000,  0.0000)
  66 Os     3.255259    6.366648   14.520799    ( 0.0000,  0.0000,  0.0000)
  67 Ru     0.000000    7.958310   14.520799    ( 0.0000,  0.0000,  0.0000)
  68 Pd     0.000000    6.340531   17.848700    ( 0.0000,  0.0000,  0.0000)
  69 Ru     3.255259    7.970384   17.749509    ( 0.0000,  0.0000,  0.0000)
  70 Pd     3.255259    6.358762   21.095183    ( 0.0000,  0.0000,  0.0000)
  71 Ir     0.000000    7.970722   21.177913    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.510518    0.000000    0.000000    35     0.1860
  2. axis:    yes   -0.000000    9.549972    0.000000    50     0.1910
  3. axis:    no     0.000000   -0.000000   32.246259   168     0.1919

  Lengths:   6.510518   9.549972  32.246259
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1896

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  11:56:54  -3.97         -433.561544           
iter:   2  11:56:59  -2.00  -2.21  -474.151893           
iter:   3  11:57:05  -2.36  -1.37  -433.231565           
iter:   4  11:57:10  -3.46  -2.47  -433.066996           
iter:   5  11:57:16  -4.62  -2.93  -433.064884           
iter:   6  11:57:21  -5.04  -2.98  -433.049816           
iter:   7  11:57:27  -5.27  -3.32  -433.046082           
iter:   8  11:57:33  -6.03  -3.57  -433.048414           
iter:   9  11:57:38  -6.09  -3.39  -433.044946           
iter:  10  11:57:44  -6.39  -3.65  -433.046033           
iter:  11  11:57:49  -6.87  -3.65  -433.045675           
iter:  12  11:57:55  -6.93  -3.73  -433.045022           
iter:  13  11:58:01  -7.26  -3.95  -433.045583           
iter:  14  11:58:06  -7.09  -3.78  -433.044781           
iter:  15  11:58:12  -6.87  -4.16  -433.044400           
iter:  16  11:58:17  -7.53  -4.18  -433.044803           

Converged after 16 iterations.

Dipole moment: (0.000000, -12.189984, 0.048702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7156351.012712)

Kinetic:        +26.908949
Potential:     -125.819466
External:        +0.000000
XC:            -328.662742
Entropy (-ST):   -0.454398
Local:           -5.244344
--------------------------
Free energy:   -433.272002
Extrapolated:  -433.044803

Dipole-layer corrected work functions: 6.321762, 6.180022 eV

 Band  Eigenvalues  Occupancy
    0    -74.93987    2.00000
    1    -74.93239    2.00000
    2    -74.90396    2.00000
    3    -74.75898    2.00000
    4    -74.70271    2.00000
    5    -74.66920    2.00000
    6    -74.44183    2.00000
    7    -55.17880    2.00000
    8    -55.13965    2.00000
    9    -55.10401    2.00000
   10    -55.05929    2.00000
   11    -54.97873    2.00000
   12    -54.90618    2.00000
   13    -54.85890    2.00000
   14    -54.75818    2.00000
   15    -54.63726    2.00000
   16    -54.57255    2.00000
   17    -54.41638    2.00000
   18    -54.37727    2.00000
   19    -54.36895    2.00000
   20    -54.10411    2.00000
   21    -53.73078    2.00000
   22    -52.15776    2.00000
   23    -52.14408    2.00000
   24    -52.13130    2.00000
   25    -52.12653    2.00000
   26    -51.99441    2.00000
   27    -51.98826    2.00000
   28    -51.72162    2.00000
   29    -51.55034    2.00000
   30    -51.37945    2.00000
   31    -51.31025    2.00000
   32    -51.26255    2.00000
   33    -51.25231    2.00000
   34    -51.21165    2.00000
   35    -51.09823    2.00000
   36    -51.08402    2.00000
   37    -51.07484    2.00000
   38    -51.06122    2.00000
   39    -51.05204    2.00000
   40    -51.03898    2.00000
   41    -50.96801    2.00000
   42    -50.96727    2.00000
   43    -50.86774    2.00000
   44    -50.83116    2.00000
   45    -50.79069    2.00000
   46    -48.22632    2.00000
   47    -48.21672    2.00000
   48    -48.10708    2.00000
   49    -48.06002    2.00000
   50    -48.05757    2.00000
   51    -47.97676    2.00000
   52    -47.95464    2.00000
   53    -47.94960    2.00000
   54    -47.81066    2.00000
   55    -47.77693    2.00000
   56    -47.45321    2.00000
   57    -47.37608    2.00000
   58    -45.21499    2.00000
   59    -45.06764    2.00000
   60    -45.01612    2.00000
   61    -45.00873    2.00000
   62    -44.94524    2.00000
   63    -44.91573    2.00000
   64    -44.86182    2.00000
   65    -44.85082    2.00000
   66    -44.81866    2.00000
   67    -44.80373    2.00000
   68    -44.79306    2.00000
   69    -44.72527    2.00000
   70    -44.65943    2.00000
   71    -44.63318    2.00000
   72    -44.60324    2.00000
   73    -44.59422    2.00000
   74    -44.58826    2.00000
   75    -44.55221    2.00000
   76    -44.54094    2.00000
   77    -44.35512    2.00000
   78    -44.34631    2.00000
   79    -20.93526    2.00000
   80    -20.67930    2.00000
   81    -20.50623    2.00000
   82    -20.40182    2.00000
   83    -20.34669    2.00000
   84    -20.28747    2.00000
   85    -20.23692    2.00000
   86    -20.17778    2.00000
   87    -20.11173    2.00000
   88    -20.08422    2.00000
   89    -20.03886    2.00000
   90    -19.99384    2.00000
   91    -19.99165    2.00000
   92    -19.92573    2.00000
   93    -19.91770    2.00000
   94    -19.86710    2.00000
   95    -19.82696    2.00000
   96    -19.81333    2.00000
   97    -19.77969    2.00000
   98    -19.74458    2.00000
   99    -19.72351    2.00000
  100    -19.67850    2.00000
  101    -19.65787    2.00000
  102    -19.63507    2.00000
  103    -19.62452    2.00000
  104    -19.57281    2.00000
  105    -19.53966    2.00000
  106    -19.51925    2.00000
  107    -19.51210    2.00000
  108    -19.45784    2.00000
  109    -19.41453    2.00000
  110    -19.40983    2.00000
  111    -19.37099    2.00000
  112    -19.34668    2.00000
  113    -19.32563    2.00000
  114    -19.31187    2.00000
  115    -19.26742    2.00000
  116    -19.25507    2.00000
  117    -19.17238    2.00000
  118    -19.11528    2.00000
  119    -19.09512    2.00000
  120    -19.08012    2.00000
  121    -18.77775    2.00000
  122    -18.68915    2.00000
  123    -18.52427    2.00000
  124    -18.39227    2.00000
  125    -18.33321    2.00000
  126    -18.30241    2.00000
  127     -9.24756    2.00000
  128     -9.20523    2.00000
  129     -8.85281    2.00000
  130     -8.79996    2.00000
  131     -8.77751    2.00000
  132     -8.60514    2.00000
  133     -8.55550    2.00000
  134     -8.52105    2.00000
  135     -8.43613    2.00000
  136     -8.31838    2.00000
  137     -8.30824    2.00000
  138     -8.24237    2.00000
  139     -8.14867    2.00000
  140     -8.10230    2.00000
  141     -8.06200    2.00000
  142     -8.05089    2.00000
  143     -8.04381    2.00000
  144     -8.01158    2.00000
  145     -7.96007    2.00000
  146     -7.93801    2.00000
  147     -7.88380    2.00000
  148     -7.84759    2.00000
  149     -7.80340    2.00000
  150     -7.78282    2.00000
  151     -7.76892    2.00000
  152     -7.73430    2.00000
  153     -7.71419    2.00000
  154     -7.67262    2.00000
  155     -7.64022    2.00000
  156     -7.60354    2.00000
  157     -7.53999    2.00000
  158     -7.52698    2.00000
  159     -7.50412    2.00000
  160     -7.46697    2.00000
  161     -7.42642    2.00000
  162     -7.40390    2.00000
  163     -7.36727    2.00000
  164     -7.32397    2.00000
  165     -7.29962    2.00000
  166     -7.26675    2.00000
  167     -7.20033    2.00000
  168     -7.14095    2.00000
  169     -7.09744    2.00000
  170     -7.08638    2.00000
  171     -7.04288    2.00000
  172     -7.01887    2.00000
  173     -6.96726    2.00000
  174     -6.91754    2.00000
  175     -6.85997    2.00000
  176     -6.79674    2.00000
  177     -6.75056    2.00000
  178     -6.73163    2.00000
  179     -6.68871    2.00000
  180     -6.64781    2.00000
  181     -6.62669    2.00000
  182     -6.55670    2.00000
  183     -6.50746    2.00000
  184     -6.43004    2.00000
  185     -6.40580    2.00000
  186     -6.31174    2.00000
  187     -6.25677    2.00000
  188     -6.23096    2.00000
  189     -6.18951    2.00000
  190     -6.15364    2.00000
  191     -6.08080    2.00000
  192     -6.04501    2.00000
  193     -6.03512    2.00000
  194     -5.98332    2.00000
  195     -5.94364    2.00000
  196     -5.90951    2.00000
  197     -5.87864    2.00000
  198     -5.83991    2.00000
  199     -5.80721    2.00000
  200     -5.77822    2.00000
  201     -5.72788    2.00000
  202     -5.68215    2.00000
  203     -5.66920    2.00000
  204     -5.63347    2.00000
  205     -5.58378    2.00000
  206     -5.55516    2.00000
  207     -5.54083    2.00000
  208     -5.51988    2.00000
  209     -5.49338    2.00000
  210     -5.45490    2.00000
  211     -5.42755    2.00000
  212     -5.39811    2.00000
  213     -5.38724    2.00000
  214     -5.35713    2.00000
  215     -5.34098    2.00000
  216     -5.28076    2.00000
  217     -5.24468    2.00000
  218     -5.23539    2.00000
  219     -5.20610    2.00000
  220     -5.17278    2.00000
  221     -5.15207    2.00000
  222     -5.11582    2.00000
  223     -5.06741    2.00000
  224     -5.03941    2.00000
  225     -5.00700    2.00000
  226     -4.98207    2.00000
  227     -4.96359    2.00000
  228     -4.93628    2.00000
  229     -4.90744    2.00000
  230     -4.84594    2.00000
  231     -4.82479    2.00000
  232     -4.78376    2.00000
  233     -4.74186    2.00000
  234     -4.69095    2.00000
  235     -4.66858    2.00000
  236     -4.61830    2.00000
  237     -4.58681    2.00000
  238     -4.54980    2.00000
  239     -4.44564    2.00000
  240     -4.42432    2.00000
  241     -4.35343    2.00000
  242     -4.34244    2.00000
  243     -4.31389    2.00000
  244     -4.26757    2.00000
  245     -4.23335    2.00000
  246     -4.17375    2.00000
  247     -4.13749    2.00000
  248     -4.11178    2.00000
  249     -4.08280    2.00000
  250     -4.04733    2.00000
  251     -4.00468    2.00000
  252     -3.96150    2.00000
  253     -3.94862    2.00000
  254     -3.90012    2.00000
  255     -3.87972    2.00000
  256     -3.78531    2.00000
  257     -3.73801    2.00000
  258     -3.70022    2.00000
  259     -3.63777    2.00000
  260     -3.61369    2.00000
  261     -3.57643    2.00000
  262     -3.54819    2.00000
  263     -3.46414    2.00000
  264     -3.42694    2.00000
  265     -3.40646    2.00000
  266     -3.33021    2.00000
  267     -3.29032    2.00000
  268     -3.25694    2.00000
  269     -3.23288    2.00000
  270     -3.18413    2.00000
  271     -3.13474    2.00000
  272     -3.11322    2.00000
  273     -3.03913    2.00000
  274     -3.02847    2.00000
  275     -3.01746    2.00000
  276     -2.96790    2.00000
  277     -2.93088    2.00000
  278     -2.91623    2.00000
  279     -2.85181    2.00000
  280     -2.80834    2.00000
  281     -2.76805    2.00000
  282     -2.71382    2.00000
  283     -2.68002    2.00000
  284     -2.64778    2.00000
  285     -2.60666    2.00000
  286     -2.56429    2.00000
  287     -2.54405    2.00000
  288     -2.52740    2.00000
  289     -2.49202    2.00000
  290     -2.46174    2.00000
  291     -2.36845    2.00000
  292     -2.33935    2.00000
  293     -2.29195    2.00000
  294     -2.27490    2.00000
  295     -2.24953    2.00000
  296     -2.22549    2.00000
  297     -2.20121    2.00000
  298     -2.18537    2.00000
  299     -2.17006    2.00000
  300     -2.14059    2.00000
  301     -2.08601    2.00000
  302     -2.08123    2.00000
  303     -1.98927    2.00000
  304     -1.95768    2.00000
  305     -1.92835    2.00000
  306     -1.92181    2.00000
  307     -1.87590    2.00000
  308     -1.83015    2.00000
  309     -1.80337    2.00000
  310     -1.77763    2.00000
  311     -1.74362    2.00000
  312     -1.64006    2.00000
  313     -1.61369    2.00000
  314     -1.57459    2.00000
  315     -1.51393    2.00000
  316     -1.48295    2.00000
  317     -1.46499    2.00000
  318     -1.44446    1.99999
  319     -1.34329    1.99994
  320     -1.31551    1.99990
  321     -1.21480    1.99927
  322     -1.19061    1.99881
  323     -1.11207    1.99429
  324     -1.07277    1.98750
  325     -1.04106    1.97656
  326     -0.99501    1.94216
  327     -0.95861    1.88381
  328     -0.89958    1.66548
  329     -0.86912    1.46054
  330     -0.81982    1.00495
  331     -0.80794    0.88669
  332     -0.77832    0.61155
  333     -0.73874    0.33271
  334     -0.68302    0.12292
  335     -0.64683    0.06155
  336     -0.60116    0.02515
  337     -0.58365    0.01779
  338     -0.56344    0.01191
  339     -0.54585    0.00839
  340     -0.52598    0.00565
  341     -0.46396    0.00164
  342     -0.40274    0.00048
  343     -0.35298    0.00018
  344     -0.32549    0.00010
  345     -0.30125    0.00006
  346     -0.23526    0.00002
  347     -0.14626    0.00000
  348     -0.10263    0.00000
  349     -0.07215    0.00000
  350     -0.04814    0.00000
  351      0.00394    0.00000
  352      0.06577    0.00000
  353      0.14650    0.00000
  354      0.23003    0.00000
  355      0.43204    0.00000
  356      0.67091    0.00000
  357      0.69290    0.00000
  358      0.72985    0.00000
  359      0.86990    0.00000
  360      1.09506    0.00000
  361      1.14612    0.00000
  362      1.41680    0.00000
  363      1.51539    0.00000
  364      1.63792    0.00000
  365      1.64321    0.00000
  366      1.73732    0.00000
  367      1.78486    0.00000
  368      1.87678    0.00000
  369      1.93382    0.00000
  370      2.08779    0.00000
  371      2.16131    0.00000
  372      2.20824    0.00000
  373      2.31730    0.00000
  374      2.42087    0.00000
  375      2.48802    0.00000
  376      2.53358    0.00000
  377      2.58282    0.00000
  378      2.67790    0.00000
  379      2.80608    0.00000
  380      2.85445    0.00000
  381      2.87373    0.00000
  382      2.98111    0.00000
  383      3.02151    0.00000
  384      3.09299    0.00000
  385      3.22279    0.00000
  386      3.25635    0.00000
  387      3.37613    0.00000
  388      3.50952    0.00000
  389      3.62840    0.00000
  390      3.82379    0.00000
  391      4.11272    0.00000
  392      4.22870    0.00000
  393      4.77212    0.00000
  394      5.11077    0.00000
  395      5.25467    0.00000
  396      5.56124    0.00000
  397      5.63088    0.00000
  398      5.95361    0.00000
  399      6.07803    0.00000
  400      6.19152    0.00000
  401      6.32131    0.00000

Fermi level: -0.81932

Gap: 0.012 eV
Transition (v -> c):
  (s=0, k=0, n=330, [0.25, 0.25, 0.00]) -> (s=0, k=0, n=331, [0.25, 0.25, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.15794    2.66973
  1 O     0.00000   -0.07204   -1.12518
  2 O     0.45923   -0.02248   -0.66258
  3 O    -0.45923   -0.02248   -0.66258
  4 O     0.00000   -0.00323   -0.03189
  5 O     0.00000    0.16056   -0.77617
  6 O     0.37869    0.48011   -0.00110
  7 O    -0.37869    0.48011   -0.00110
  8 O     0.00000   -0.00226   -0.00606
  9 O     0.00000    0.00316    0.01490
 10 O    -0.00332   -0.00223   -0.00517
 11 O     0.00332   -0.00223   -0.00517
 12 O     0.00000   -0.01519    0.02914
 13 O     0.00676    0.00119    0.01184
 14 O    -0.00676    0.00119    0.01184
 15 O     0.00000   -0.58320    0.02856
 16 O     0.00000   -0.47207    0.16595
 17 O    -0.70871    0.01694   -0.74790
 18 O     0.70871    0.01694   -0.74790
 19 O     0.00000   -0.00388   -0.00149
 20 O     0.00000   -0.60248    0.53938
 21 O    -1.38446    0.42966   -0.03746
 22 O     1.38446    0.42966   -0.03746
 23 O     0.00000    0.00923   -0.02455
 24 O     0.00000    0.00393    0.01629
 25 O    -0.00006    0.00257    0.00448
 26 O     0.00006    0.00257    0.00448
 27 O     0.00000    0.00093    0.02445
 28 O    -0.01480   -0.00548    0.01926
 29 O     0.01480   -0.00548    0.01926
 30 O     0.00000    0.62156    1.70861
 31 O    -0.00000    0.39610    1.00762
 32 O     0.44436    0.02850   -0.70954
 33 O    -0.44436    0.02850   -0.70954
 34 O     0.00000    0.00817   -0.00334
 35 O     0.00000    0.38411   -0.39396
 36 O    -0.06622   -0.90920   -0.02986
 37 O     0.06622   -0.90920   -0.02986
 38 O     0.00000   -0.01154   -0.01375
 39 O     0.00000    0.00446    0.01754
 40 O    -0.00126    0.00269    0.04817
 41 O     0.00126    0.00269    0.04817
 42 O     0.00000    0.01240    0.03425
 43 O    -0.02293    0.00928   -0.00123
 44 O     0.02293    0.00928   -0.00123
 45 O     0.00000    0.06160    1.32806
 46 O     0.00000   -0.51262    0.81964
 47 O     0.00000    0.51721    0.80594
 48 Pt    0.00000    0.31486   -0.54552
 49 Ir    0.00000   -0.10902   -0.83205
 50 Rh    0.00000    0.03549    0.29847
 51 Ir    0.00000   -0.27589    0.04634
 52 Pd    0.00000   -0.00076    0.00067
 53 Ru    0.00000    0.02903    0.00969
 54 Pt    0.00000   -0.00689    0.00587
 55 Ru    0.00000    0.00397    0.03914
 56 Rh    0.00000    0.07848    1.40603
 57 Pt    0.00000    0.11911   -0.83994
 58 Ir    0.00000   -0.76635   -0.00005
 59 Pt    0.00000    0.17127    0.30570
 60 Ru    0.00000   -0.00970    0.00762
 61 Ru    0.00000   -0.01286    0.00369
 62 Rh    0.00000   -0.01626    0.00280
 63 Ru    0.00000    0.00352    0.03781
 64 Pt    0.00000   -0.40358   -0.21936
 65 Ir    0.00000    0.06355   -1.02489
 66 Os    0.00000    0.70015   -0.34977
 67 Ru    0.00000    0.28260    0.01243
 68 Pd    0.00000    0.02624   -0.00823
 69 Ru    0.00000   -0.00482   -0.02115
 70 Pd    0.00000    0.02103    0.00649
 71 Ir    0.00000    0.00825   -0.01873

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     9.332     8.365   0.3% |
 Symmetrize density:                         0.967     0.967   0.0% |
Forces:                                     47.986    47.986   1.5% ||
Hamiltonian:                                11.881     0.141   0.0% |
 Atomic:                                     2.391     0.020   0.0% |
  XC Correction:                             2.371     2.371   0.1% |
 Calculate atomic Hamiltonians:              3.730     3.730   0.1% |
 Communicate:                                2.930     2.930   0.1% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.852     0.852   0.0% |
 XC 3D grid:                                 1.837     1.837   0.1% |
LCAO initialization:                        16.305     3.764   0.1% |
 LCAO eigensolver:                           1.386     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 1.230     1.230   0.0% |
  Orbital Layouts:                           0.151     0.151   0.0% |
  Potential matrix:                          0.001     0.001   0.0% |
  Sum over cells:                            0.003     0.003   0.0% |
 LCAO to grid:                              10.378    10.378   0.3% |
 Set positions (LCAO WFS):                   0.778     0.467   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.063     0.063   0.0% |
  mktci:                                     0.241     0.241   0.0% |
PWDescriptor:                                0.056     0.056   0.0% |
Redistribute:                                0.014     0.014   0.0% |
SCF-cycle:                                3157.922     0.924   0.0% |
 Davidson:                                2636.060   616.894  18.9% |-------|
  Apply H:                                 171.810   166.927   5.1% |-|
   HMM T:                                    4.883     4.883   0.1% |
  Subspace diag:                           360.881     0.075   0.0% |
   calc_h_matrix:                          220.477    51.813   1.6% ||
    Apply H:                               168.664   163.688   5.0% |-|
     HMM T:                                  4.976     4.976   0.2% |
   diagonalize:                             38.914    38.914   1.2% |
   rotate_psi:                             101.416   101.416   3.1% ||
  calc. matrices:                          715.183   377.162  11.6% |----|
   Apply H:                                338.021   328.166  10.1% |---|
    HMM T:                                   9.855     9.855   0.3% |
  diagonalize:                             561.421   561.421  17.2% |------|
  rotate_psi:                              209.871   209.871   6.4% |--|
 Density:                                  231.944     0.013   0.0% |
  Atomic density matrices:                   3.001     3.001   0.1% |
  Mix:                                     111.924   111.924   3.4% ||
  Multipole moments:                         0.217     0.217   0.0% |
  Pseudo density:                          116.789    92.914   2.8% ||
   Symmetrize density:                      23.876    23.876   0.7% |
 Hamiltonian:                              279.503     3.283   0.1% |
  Atomic:                                   56.461     0.485   0.0% |
   XC Correction:                           55.976    55.976   1.7% ||
  Calculate atomic Hamiltonians:            88.111    88.111   2.7% ||
  Communicate:                              69.477    69.477   2.1% ||
  Poisson:                                  19.357    19.357   0.6% |
  XC 3D grid:                               42.815    42.815   1.3% ||
 Orthonormalize:                             9.491     0.005   0.0% |
  calc_s_matrix:                             1.029     1.029   0.0% |
  inverse-cholesky:                          0.789     0.789   0.0% |
  projections:                               5.594     5.594   0.2% |
  rotate_psi_s:                              2.074     2.074   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      18.109    18.109   0.6% |
-------------------------------------------------------------------
Total:                                              3261.609 100.0%

Memory usage: 949.40 MiB
Date: Mon Jun 19 11:58:20 2023
