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

User:   hao@node487.cluster
Date:   Tue Mar 22 16:43:57 2022
Arch:   x86_64
Pid:    35482
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46
  valence: 16
  core: 30
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Pd.RPBE.gz
  cutoffs: 1.19(comp), 2.38(filt), 2.28(core), lmax=2
  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

Ir-setup:
  name: Iridium
  id: 73b603359d1d5397a85ae3c2440f9033
  Z: 77
  valence: 15
  core: 62
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ir.RPBE.gz
  cutoffs: 1.26(comp), 2.40(filt), 2.36(core), lmax=2
  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

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

  Using partial waves for N as LCAO basis

Reference energy: -3746039.479507

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 110.71 MiB
  Calculator: 911.94 MiB
    Density: 21.87 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.69 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 4.08 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.14 MiB
    Wavefunctions: 885.98 MiB
      Arrays psit_nG: 710.60 MiB
      Eigensolver: 170.74 MiB
      Projections: 2.22 MiB
      Projectors: 2.43 MiB

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

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 420
Bands to converge: occupied states only
Number of valence electrons: 693

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203473    4.279388   23.265452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380485    1.330751   24.728243    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240467    1.819640   25.759104    ( 0.0000,  0.0000,  0.0000)
  75 O      3.151175    4.967873   24.231009    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:49:51  +0.95   +inf  -621.081844    4      1      
iter:   2  16:54:28  +0.02  -0.94  -576.903578    37     1      
iter:   3  16:59:04  +0.29  -0.97  -919.903940    37     1      
iter:   4  17:03:42  -0.09  -0.85  -462.746562    35     1      
iter:   5  17:08:19  -0.09  -1.12  -397.120232    37     1      
iter:   6  17:12:56  -0.67  -1.26  -393.257686    38     1      
iter:   7  17:17:33  -0.97  -1.30  -377.554093    30     1      
iter:   8  17:22:09  -1.39  -1.39  -373.388243    38     1      
iter:   9  17:26:47  -1.72  -1.41  -366.462804    4      1      
iter:  10  17:31:24  -2.11  -1.45  -365.849091    2      1      
iter:  11  17:36:00  -2.27  -1.46  -364.259235    35     1      
iter:  12  17:40:37  -2.02  -1.48  -365.303370    4      1      
iter:  13  17:45:14  -2.43  -1.49  -363.853318    36     1      
iter:  14  17:49:52  -2.22  -1.52  -365.496541    35     1      
iter:  15  17:54:28  -2.00  -1.51  -361.541219    4      1      
iter:  16  17:59:06  -2.05  -1.65  -361.589237    37     1      
iter:  17  18:03:43  -2.00  -1.69  -359.766464    4      1      
iter:  18  18:08:19  -2.01  -1.90  -360.784363    30     1      
iter:  19  18:12:57  -2.44  -1.78  -360.307408    3      1      
iter:  20  18:17:34  -2.45  -1.85  -360.721805    4      1      
iter:  21  18:22:11  -2.69  -1.90  -359.128512    3      1      
iter:  22  18:26:48  -3.07  -2.30  -359.340495    3      1      
iter:  23  18:31:24  -3.20  -2.17  -358.988986    3      1      
iter:  24  18:36:02  -3.21  -2.37  -358.926407    3      1      
iter:  25  18:40:39  -3.50  -2.49  -358.942746    3      1      
iter:  26  18:45:16  -3.53  -2.46  -358.944603    3      1      
iter:  27  18:49:53  -3.63  -2.49  -358.887258    3      1      
iter:  28  18:54:30  -3.90  -2.61  -358.933696    3      1      
iter:  29  18:59:07  -3.99  -2.57  -358.961800    3      1      
iter:  30  19:03:44  -3.40  -2.49  -358.881847    3      1      
iter:  31  19:08:21  -3.87  -2.79  -358.876094    3      1      
iter:  32  19:13:04  -3.82  -3.11  -358.869234    3      1      
iter:  33  19:17:41  -4.42  -3.11  -358.864605    3      1      
iter:  34  19:22:18  -4.79  -3.05  -358.869548    3      1      
iter:  35  19:26:54  -4.87  -3.05  -358.867041    2      1      
iter:  36  19:31:31  -4.93  -3.28  -358.867311    2      1      
iter:  37  19:36:09  -5.07  -3.31  -358.868728    2      1      
iter:  38  19:40:45  -5.40  -3.37  -358.869735    3      1      
iter:  39  19:45:22  -5.42  -3.49  -358.871175    3      1      
iter:  40  19:49:59  -5.53  -3.51  -358.872932    3      1      
iter:  41  19:54:36  -5.83  -3.47  -358.872961    2      1      
iter:  42  19:59:12  -5.95  -3.55  -358.870767    2      1      
iter:  43  20:03:49  -6.28  -3.47  -358.871679    2      1      
iter:  44  20:08:26  -6.29  -3.49  -358.869482    2      1      
iter:  45  20:13:03  -6.41  -3.41  -358.869818    2      1      
iter:  46  20:17:40  -6.38  -3.46  -358.869931    2      1      
iter:  47  20:22:17  -5.66  -3.46  -358.872574    2      1      
iter:  48  20:26:53  -5.65  -3.49  -358.870563    2      1      
iter:  49  20:31:30  -5.85  -3.61  -358.870692    2      1      
iter:  50  20:36:07  -5.99  -3.63  -358.872304    2      1      
iter:  51  20:40:44  -6.63  -3.61  -358.871526    2      1      
iter:  52  20:45:22  -6.48  -3.59  -358.869654    2      1      
iter:  53  20:49:58  -6.22  -3.57  -358.870478    2      1      
iter:  54  20:54:34  -6.15  -3.68  -358.871234    2      1      
iter:  55  20:59:12  -6.38  -3.76  -358.870467    2      1      
iter:  56  21:03:49  -6.30  -3.76  -358.871186    2      1      
iter:  57  21:08:25  -6.02  -3.86  -358.874285    2      1      
iter:  58  21:13:02  -6.28  -3.45  -358.872003    2      1      
iter:  59  21:17:38  -6.32  -3.87  -358.871118    2      1      
iter:  60  21:22:13  -6.71  -4.17  -358.871445    2      1      
iter:  61  21:26:49  -6.93  -4.24  -358.871166    2      1      
iter:  62  21:31:25  -6.98  -4.29  -358.871180    2      1      
iter:  63  21:36:02  -7.33  -4.34  -358.871387    2      1      
iter:  64  21:40:38  -7.11  -4.38  -358.871705    2      1      
iter:  65  21:45:14  -7.22  -4.45  -358.871165    2      1      
iter:  66  21:49:51  -7.35  -4.42  -358.871362    2      1      
iter:  67  21:54:27  -7.55  -4.42  -358.871478    2      1      

Converged after 67 iterations.

Dipole moment: (-56.798370, -54.999811, 1.223260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +59.290648
Potential:     -264.792756
External:        +0.000000
XC:            -174.357119
Entropy (-ST):   -2.235683
Local:          +22.105590
--------------------------
Free energy:   -359.989320
Extrapolated:  -358.871478

Fermi level: -5.83553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.89019    0.14074
  0   345     -5.86383    0.12673
  0   346     -5.80519    0.09439
  0   347     -5.78719    0.08477

  1   344     -5.84960    0.23783
  1   345     -5.82413    0.20957
  1   346     -5.80760    0.19139
  1   347     -5.77978    0.16184



Forces in eV/Ang:
  0 O    -0.00005   -0.02849    0.89600
  1 Pd   -0.00019    0.00325   -0.16992
  2 Pd   -0.00012    0.03800    0.34191
  3 O    -1.43830   -0.00108   -0.73559
  4 O     1.43855   -0.00110   -0.73572
  5 O    -0.00055   -0.06208   -1.16126
  6 O     0.00055    0.00204    1.09923
  7 Pd   -0.00439   -0.02906    0.24407
  8 Pd   -0.00241    0.17315    0.65788
  9 O    -1.18815   -0.00010    0.10012
 10 O     1.18836    0.00092    0.09985
 11 O    -0.00695    0.02002   -0.35454
 12 O     0.00077   -0.09241    0.03494
 13 Pd   -0.00424    0.01523   -0.14422
 14 Pd   -0.00208   -0.01479   -0.02548
 15 O    -0.01696    0.00273    0.00188
 16 O     0.00160    0.00640    0.01815
 17 O    -0.01093   -0.04266   -0.20015
 18 O     0.02672   -0.00965    0.02120
 19 Pd    0.00001   -0.01127   -0.07836
 20 Ir   -0.01271   -0.16374   -1.31142
 21 O    -0.17441    0.24416    0.36771
 22 O     0.16995    0.25778    0.36904
 23 O    -0.00175    0.00954    0.13583
 24 O    -0.00001    0.00205    0.87801
 25 Pd    0.00139   -0.00861   -0.17425
 26 Pd    0.00011   -0.00213    0.34939
 27 O    -1.44561    0.01590   -0.73149
 28 O     1.44584    0.01564   -0.73153
 29 O    -0.00244    0.02875   -1.23134
 30 O     0.00018   -0.00506    1.13902
 31 Pd   -0.00337   -0.00555    0.23306
 32 Pd   -0.00749   -0.08404    0.51763
 33 O    -1.19004   -0.00746    0.07406
 34 O     1.19257   -0.00465    0.07423
 35 O    -0.00260   -0.02784   -0.34593
 36 O    -0.00209    0.08043    0.08732
 37 Pd    0.00004    0.12606   -0.02580
 38 Pd    0.00360    0.00652    0.02453
 39 O     0.00849    0.00412    0.00731
 40 O    -0.01411    0.00424    0.00803
 41 O    -0.01616    0.09797   -0.70581
 42 O    -0.00226    0.02950    0.01763
 43 Pd   -0.00906   -0.05369   -0.23384
 44 Pd   -0.01552   -0.21153    0.03228
 45 O    -0.05985   -0.14702    0.41725
 46 O     0.04612   -0.13912    0.40084
 47 O    -0.00722   -0.01226    0.20093
 48 O    -0.00049    0.02010    0.89691
 49 Pd    0.00108    0.01909   -0.16741
 50 Pd   -0.00024   -0.03702    0.34749
 51 O    -1.44788   -0.01396   -0.73474
 52 O     1.44810   -0.01372   -0.73484
 53 O    -0.00019    0.00305   -1.18932
 54 O     0.00101    0.00974    1.08964
 55 Pd   -0.00387    0.01395    0.26629
 56 Pd   -0.00136   -0.00098    0.46922
 57 O    -1.18703    0.01464    0.08665
 58 O     1.18919    0.01028    0.08797
 59 O    -0.00797    0.05244   -0.34445
 60 O     0.00687    0.02749   -0.08402
 61 Pd    0.00167   -0.08976   -0.05386
 62 Pd   -0.00304    0.00795   -0.00560
 63 O    -0.00844   -0.01448   -0.00330
 64 O     0.00438   -0.01675    0.00078
 65 O    -0.00131   -0.02602   -0.04708
 66 O    -0.00063    0.00837   -0.01181
 67 Pd    0.00113    0.00825   -0.11368
 68 Pd    0.00413    0.06842   -0.07323
 69 O    -0.07012   -0.25032    0.40607
 70 O     0.05311   -0.23546    0.41348
 71 O    -0.00133    0.00605    0.10740
 72 N    -0.02379    1.82019    2.26598
 73 N    -0.11798    0.52993    0.90563
 74 O     0.16478   -0.46138   -0.97263
 75 O     0.13340   -1.39386   -2.36174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
                  Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203334    4.285687   23.274064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380028    1.332698   24.731816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241026    1.817929   25.755781    ( 0.0000,  0.0000,  0.0000)
  75 O      3.151650    4.962384   24.222559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:05:16  -2.73   +inf  -361.020103    34     1      
iter:   2  22:09:54  -1.58  -1.95  -413.924410    38     1      
iter:   3  22:14:32  -2.03  -1.21  -359.891168    37     1      
iter:   4  22:19:10  -2.56  -2.01  -359.375826    37     1      
iter:   5  22:23:47  -3.08  -2.34  -359.270239    4      1      
iter:   6  22:28:24  -3.71  -2.36  -359.015137    3      1      
iter:   7  22:33:02  -3.77  -2.75  -358.936912    3      1      
iter:   8  22:37:40  -3.87  -2.65  -358.997371    3      1      
iter:   9  22:42:17  -3.75  -2.53  -359.013491    3      1      
iter:  10  22:46:54  -4.02  -2.69  -358.940435    3      1      
iter:  11  22:51:32  -4.34  -2.94  -358.922085    3      1      
iter:  12  22:56:10  -4.94  -3.23  -358.923138    3      1      
iter:  13  23:00:47  -5.27  -3.01  -358.920603    2      1      
iter:  14  23:05:24  -4.81  -3.16  -358.919774    3      1      
iter:  15  23:10:02  -4.30  -3.12  -358.936891    3      1      
iter:  16  23:14:39  -5.02  -3.16  -358.921666    3      1      
iter:  17  23:19:17  -5.21  -3.40  -358.918386    2      1      
iter:  18  23:23:54  -5.24  -3.57  -358.919822    2      1      
iter:  19  23:28:32  -5.39  -4.04  -358.920536    2      1      
iter:  20  23:33:08  -5.65  -4.15  -358.919948    2      1      
iter:  21  23:37:46  -6.19  -4.27  -358.920141    2      1      
iter:  22  23:42:23  -6.69  -4.30  -358.920568    2      1      
iter:  23  23:47:00  -7.08  -4.10  -358.919962    2      1      
iter:  24  23:51:37  -7.02  -4.33  -358.919995    2      1      
iter:  25  23:56:14  -6.76  -4.35  -358.920964    2      1      
iter:  26  00:00:52  -6.81  -4.35  -358.920113    2      1      
iter:  27  00:05:29  -7.14  -4.56  -358.920511    2      1      
iter:  28  00:10:06  -7.30  -4.64  -358.919817    2      1      
iter:  29  00:14:43  -7.24  -4.15  -358.920500    2      1      
iter:  30  00:19:19  -7.16  -4.78  -358.920660    2      1      
iter:  31  00:23:55  -7.70  -4.59  -358.920143    2      1      

Converged after 31 iterations.

Dipole moment: (-56.799278, -55.004241, 1.283823) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +62.280131
Potential:     -267.112521
External:        +0.000000
XC:            -175.088970
Entropy (-ST):   -2.234983
Local:          +22.118708
--------------------------
Free energy:   -360.037635
Extrapolated:  -358.920143

Fermi level: -5.78412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.83897    0.14084
  0   345     -5.81247    0.12676
  0   346     -5.75366    0.09432
  0   347     -5.73573    0.08474

  1   344     -5.79805    0.23767
  1   345     -5.77309    0.20998
  1   346     -5.75655    0.19178
  1   347     -5.72851    0.16198



Forces in eV/Ang:
  0 O    -0.00005   -0.02836    0.89331
  1 Pd   -0.00019    0.00250   -0.16618
  2 Pd   -0.00013    0.03783    0.34646
  3 O    -1.43909   -0.00153   -0.73649
  4 O     1.43935   -0.00155   -0.73663
  5 O    -0.00052   -0.06197   -1.16136
  6 O     0.00055    0.00183    1.10422
  7 Pd   -0.00437   -0.02962    0.24551
  8 Pd   -0.00241    0.17231    0.65975
  9 O    -1.18833   -0.00067    0.10004
 10 O     1.18854    0.00035    0.09980
 11 O    -0.00691    0.01974   -0.35532
 12 O     0.00070   -0.09543    0.03478
 13 Pd   -0.00423    0.01434   -0.14730
 14 Pd   -0.00217   -0.01476   -0.02731
 15 O    -0.01817    0.00256    0.00246
 16 O     0.00283    0.00620    0.01880
 17 O    -0.01100   -0.04147   -0.20637
 18 O     0.02684   -0.00909    0.02262
 19 Pd   -0.00007   -0.01239   -0.08493
 20 Ir   -0.01262   -0.17252   -1.32082
 21 O    -0.17580    0.24129    0.36976
 22 O     0.17110    0.25468    0.37142
 23 O    -0.00146    0.01168    0.14994
 24 O    -0.00001    0.00218    0.87557
 25 Pd    0.00140   -0.00840   -0.17068
 26 Pd    0.00010   -0.00159    0.35422
 27 O    -1.44640    0.01624   -0.73249
 28 O     1.44663    0.01598   -0.73253
 29 O    -0.00244    0.02891   -1.23058
 30 O     0.00018   -0.00452    1.14309
 31 Pd   -0.00337   -0.00507    0.23446
 32 Pd   -0.00755   -0.08381    0.51667
 33 O    -1.19020   -0.00702    0.07417
 34 O     1.19273   -0.00421    0.07435
 35 O    -0.00260   -0.02722   -0.34695
 36 O    -0.00190    0.08078    0.09038
 37 Pd    0.00004    0.13365   -0.02870
 38 Pd    0.00355    0.00656    0.02315
 39 O     0.00715    0.00438    0.00762
 40 O    -0.01282    0.00458    0.00849
 41 O    -0.01630    0.08970   -0.72114
 42 O    -0.00229    0.02879    0.01832
 43 Pd   -0.00894   -0.05758   -0.24575
 44 Pd   -0.01436   -0.19591   -0.00725
 45 O    -0.06222   -0.13606    0.42780
 46 O     0.04915   -0.12746    0.41297
 47 O    -0.00630   -0.01202    0.22511
 48 O    -0.00050    0.01989    0.89458
 49 Pd    0.00109    0.01948   -0.16353
 50 Pd   -0.00025   -0.03738    0.35233
 51 O    -1.44879   -0.01384   -0.73543
 52 O     1.44900   -0.01360   -0.73553
 53 O    -0.00018    0.00306   -1.18967
 54 O     0.00102    0.00941    1.09341
 55 Pd   -0.00386    0.01409    0.26760
 56 Pd   -0.00137   -0.00129    0.47074
 57 O    -1.18725    0.01480    0.08686
 58 O     1.18940    0.01044    0.08818
 59 O    -0.00792    0.05209   -0.34521
 60 O     0.00679    0.02783   -0.08437
 61 Pd    0.00176   -0.09073   -0.05669
 62 Pd   -0.00323    0.00735   -0.00780
 63 O    -0.00995   -0.01414   -0.00361
 64 O     0.00583   -0.01643    0.00055
 65 O    -0.00110   -0.02654   -0.05125
 66 O    -0.00032    0.00874   -0.01000
 67 Pd    0.00083    0.01185   -0.12193
 68 Pd    0.00431    0.07339   -0.07895
 69 O    -0.07240   -0.25308    0.41530
 70 O     0.05540   -0.23886    0.42344
 71 O    -0.00123    0.00427    0.11811
 72 N     0.04806    0.88142    1.00896
 73 N    -0.02294    0.16987    0.15817
 74 O     0.06584   -0.12189   -0.25069
 75 O     0.06356   -0.51283   -1.09877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
                  Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203634    4.291866   23.283533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379787    1.334052   24.733693    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241418    1.816947   25.754735    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152140    4.956953   24.214026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:40  -2.75   +inf  -360.644132    4      1      
iter:   2  00:39:17  -1.68  -1.99  -404.139154    35     1      
iter:   3  00:43:54  -2.12  -1.25  -359.903054    38     1      
iter:   4  00:48:32  -2.79  -1.97  -359.416746    35     1      
iter:   5  00:53:08  -2.96  -2.26  -359.271047    3      1      
iter:   6  00:57:44  -3.61  -2.35  -359.007202    3      1      
iter:   7  01:02:22  -3.84  -2.82  -358.948450    3      1      
iter:   8  01:06:58  -3.70  -2.63  -358.964189    3      1      
iter:   9  01:11:35  -4.18  -2.97  -358.927813    3      1      
iter:  10  01:16:13  -4.58  -2.86  -358.937271    3      1      
iter:  11  01:20:49  -4.14  -3.02  -359.133122    3      1      
iter:  12  01:25:27  -4.20  -2.42  -358.930787    3      1      
iter:  13  01:30:03  -4.68  -3.34  -358.929813    2      1      
iter:  14  01:34:41  -4.89  -3.20  -358.924189    3      1      
iter:  15  01:39:17  -5.07  -3.25  -358.930884    3      1      
iter:  16  01:43:54  -4.85  -3.38  -358.931772    2      1      
iter:  17  01:48:31  -4.97  -3.62  -358.927628    3      1      
iter:  18  01:53:12  -5.00  -3.80  -358.929495    2      1      
iter:  19  01:57:49  -5.59  -3.94  -358.929159    2      1      
iter:  20  02:02:26  -5.81  -4.02  -358.928251    2      1      
iter:  21  02:07:03  -6.28  -4.34  -358.928293    2      1      
iter:  22  02:11:40  -6.85  -4.27  -358.928544    2      1      
iter:  23  02:16:17  -6.84  -4.47  -358.928085    2      1      
iter:  24  02:20:52  -6.88  -4.37  -358.928407    2      1      
iter:  25  02:25:28  -7.08  -4.29  -358.929058    2      1      
iter:  26  02:30:03  -7.38  -4.39  -358.928891    2      1      
iter:  27  02:34:39  -7.65  -4.66  -358.928566    2      1      

Converged after 27 iterations.

Dipole moment: (-56.800644, -54.997568, 1.330567) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +65.222039
Potential:     -269.427319
External:        +0.000000
XC:            -175.731008
Entropy (-ST):   -2.234802
Local:          +22.125123
--------------------------
Free energy:   -360.045967
Extrapolated:  -358.928566

Fermi level: -5.74482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.79994    0.14098
  0   345     -5.77325    0.12680
  0   346     -5.71435    0.09431
  0   347     -5.69622    0.08463

  1   344     -5.75873    0.23766
  1   345     -5.73413    0.21036
  1   346     -5.71758    0.19214
  1   347     -5.68931    0.16209



Forces in eV/Ang:
  0 O    -0.00005   -0.02805    0.89197
  1 Pd   -0.00020    0.00294   -0.16487
  2 Pd   -0.00013    0.03797    0.34565
  3 O    -1.43910   -0.00116   -0.73703
  4 O     1.43935   -0.00118   -0.73716
  5 O    -0.00051   -0.06170   -1.16181
  6 O     0.00055    0.00200    1.10562
  7 Pd   -0.00436   -0.02912    0.24519
  8 Pd   -0.00238    0.17179    0.66064
  9 O    -1.18849   -0.00025    0.10023
 10 O     1.18871    0.00077    0.10002
 11 O    -0.00693    0.01990   -0.35475
 12 O     0.00073   -0.09913    0.03323
 13 Pd   -0.00420    0.01518   -0.14936
 14 Pd   -0.00224   -0.01449   -0.02802
 15 O    -0.01857    0.00286    0.00280
 16 O     0.00323    0.00650    0.01914
 17 O    -0.01116   -0.03979   -0.21062
 18 O     0.02713   -0.00852    0.02355
 19 Pd   -0.00017   -0.01194   -0.08757
 20 Ir   -0.01221   -0.17967   -1.32201
 21 O    -0.17611    0.24109    0.37339
 22 O     0.17113    0.25414    0.37506
 23 O    -0.00133    0.01436    0.15819
 24 O    -0.00001    0.00191    0.87409
 25 Pd    0.00140   -0.00914   -0.16929
 26 Pd    0.00010   -0.00204    0.35325
 27 O    -1.44648    0.01598   -0.73299
 28 O     1.44672    0.01572   -0.73302
 29 O    -0.00245    0.02899   -1.22967
 30 O     0.00019   -0.00494    1.14507
 31 Pd   -0.00337   -0.00536    0.23406
 32 Pd   -0.00763   -0.08506    0.51454
 33 O    -1.19049   -0.00735    0.07456
 34 O     1.19303   -0.00453    0.07474
 35 O    -0.00260   -0.02767   -0.34683
 36 O    -0.00183    0.07939    0.09432
 37 Pd   -0.00003    0.14048   -0.03041
 38 Pd    0.00355    0.00568    0.02284
 39 O     0.00689    0.00437    0.00784
 40 O    -0.01258    0.00462    0.00871
 41 O    -0.01667    0.08071   -0.73724
 42 O    -0.00226    0.02848    0.01797
 43 Pd   -0.00915   -0.06265   -0.25459
 44 Pd   -0.01202   -0.18593   -0.04885
 45 O    -0.06671   -0.12537    0.44464
 46 O     0.05483   -0.11579    0.43200
 47 O    -0.00581   -0.01210    0.24440
 48 O    -0.00050    0.01994    0.89303
 49 Pd    0.00109    0.01961   -0.16239
 50 Pd   -0.00025   -0.03706    0.35120
 51 O    -1.44869   -0.01398   -0.73620
 52 O     1.44891   -0.01373   -0.73630
 53 O    -0.00017    0.00304   -1.19026
 54 O     0.00102    0.00966    1.09587
 55 Pd   -0.00386    0.01391    0.26723
 56 Pd   -0.00136   -0.00053    0.47158
 57 O    -1.18735    0.01468    0.08733
 58 O     1.18951    0.01031    0.08866
 59 O    -0.00795    0.05246   -0.34466
 60 O     0.00677    0.02948   -0.08614
 61 Pd    0.00177   -0.09252   -0.05834
 62 Pd   -0.00335    0.00742   -0.00850
 63 O    -0.00978   -0.01405   -0.00351
 64 O     0.00564   -0.01633    0.00068
 65 O    -0.00117   -0.02739   -0.05298
 66 O     0.00009    0.00879   -0.00988
 67 Pd    0.00043    0.01531   -0.12870
 68 Pd    0.00446    0.08008   -0.07995
 69 O    -0.07208   -0.25749    0.42401
 70 O     0.05507   -0.24386    0.43269
 71 O    -0.00119    0.00244    0.12584
 72 N     0.11747   -0.21719   -0.53440
 73 N     0.02689   -0.01655   -0.24087
 74 O     0.01071    0.05940    0.13919
 75 O    -0.01936    0.57112    0.37163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
                  Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204979    4.288729   23.281152    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379941    1.334188   24.732367    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241404    1.817401   25.757789    ( 0.0000,  0.0000,  0.0000)
  75 O      3.151954    4.960630   24.217523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:27:16  -3.30   +inf  -359.679942    4      1      
iter:   2  03:31:53  -1.91  -2.05  -388.489466    35     1      
iter:   3  03:36:30  -1.93  -1.39  -363.993135    3      1      
iter:   4  03:41:08  -2.33  -1.76  -363.341983    37     1      
iter:   5  03:45:44  -2.54  -1.83  -359.813092    36     1      
iter:   6  03:50:22  -3.27  -2.38  -359.577371    3      1      
iter:   7  03:54:59  -2.91  -2.58  -359.785330    36     1      
iter:   8  03:59:36  -2.95  -2.00  -359.297336    35     1      
iter:   9  04:04:13  -3.94  -2.49  -359.116674    3      1      
iter:  10  04:08:50  -3.68  -2.65  -358.981169    3      1      
iter:  11  04:13:27  -3.83  -2.56  -358.946838    3      1      
iter:  12  04:18:04  -4.50  -3.16  -358.977009    3      1      
iter:  13  04:22:41  -5.28  -3.06  -358.939868    3      1      
iter:  14  04:27:17  -5.52  -3.45  -358.933325    3      1      
iter:  15  04:31:54  -5.83  -3.53  -358.932156    2      1      
iter:  16  04:36:32  -5.29  -3.59  -358.930522    2      1      
iter:  17  04:41:09  -5.45  -3.66  -358.932122    2      1      
iter:  18  04:45:46  -5.64  -3.69  -358.929853    2      1      
iter:  19  04:50:22  -6.04  -4.03  -358.931895    3      1      
iter:  20  04:54:58  -6.22  -3.87  -358.930109    3      1      
iter:  21  04:59:33  -6.35  -3.98  -358.929775    2      1      
iter:  22  05:04:10  -6.31  -4.13  -358.929434    2      1      
iter:  23  05:08:46  -6.89  -4.35  -358.930431    2      1      
iter:  24  05:13:27  -6.97  -4.17  -358.929941    2      1      
iter:  25  05:18:03  -6.90  -4.44  -358.929636    2      1      
iter:  26  05:22:39  -7.00  -4.67  -358.929914    2      1      
iter:  27  05:27:16  -7.64  -4.60  -358.929956    2      1      

Converged after 27 iterations.

Dipole moment: (-56.800171, -54.993288, 1.301479) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.477979
Potential:     -268.024428
External:        +0.000000
XC:            -175.365109
Entropy (-ST):   -2.235148
Local:          +22.099176
--------------------------
Free energy:   -360.047530
Extrapolated:  -358.929956

Fermi level: -5.76963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.82465    0.14093
  0   345     -5.79801    0.12677
  0   346     -5.73925    0.09436
  0   347     -5.72106    0.08464

  1   344     -5.78367    0.23780
  1   345     -5.75877    0.21016
  1   346     -5.74225    0.19198
  1   347     -5.71414    0.16210



Forces in eV/Ang:
  0 O    -0.00005   -0.02816    0.89210
  1 Pd   -0.00020    0.00305   -0.16668
  2 Pd   -0.00013    0.03797    0.34364
  3 O    -1.43852   -0.00113   -0.73688
  4 O     1.43877   -0.00115   -0.73701
  5 O    -0.00052   -0.06175   -1.16185
  6 O     0.00056    0.00201    1.10402
  7 Pd   -0.00440   -0.02907    0.24557
  8 Pd   -0.00236    0.17195    0.65947
  9 O    -1.18821   -0.00018    0.10033
 10 O     1.18844    0.00083    0.10009
 11 O    -0.00694    0.01992   -0.35439
 12 O     0.00076   -0.09769    0.03412
 13 Pd   -0.00418    0.01500   -0.14818
 14 Pd   -0.00217   -0.01467   -0.02686
 15 O    -0.01819    0.00303    0.00329
 16 O     0.00285    0.00672    0.01955
 17 O    -0.01130   -0.04040   -0.20697
 18 O     0.02706   -0.00915    0.02257
 19 Pd   -0.00015   -0.01146   -0.08453
 20 Ir   -0.01195   -0.17569   -1.31997
 21 O    -0.17705    0.24204    0.37449
 22 O     0.17205    0.25503    0.37591
 23 O    -0.00145    0.01199    0.15377
 24 O    -0.00001    0.00194    0.87425
 25 Pd    0.00140   -0.00914   -0.17109
 26 Pd    0.00011   -0.00209    0.35114
 27 O    -1.44587    0.01594   -0.73285
 28 O     1.44611    0.01568   -0.73288
 29 O    -0.00245    0.02893   -1.23047
 30 O     0.00019   -0.00500    1.14350
 31 Pd   -0.00338   -0.00546    0.23437
 32 Pd   -0.00762   -0.08488    0.51446
 33 O    -1.19020   -0.00744    0.07448
 34 O     1.19274   -0.00461    0.07465
 35 O    -0.00258   -0.02774   -0.34631
 36 O    -0.00185    0.07991    0.09345
 37 Pd   -0.00004    0.13707   -0.02931
 38 Pd    0.00358    0.00590    0.02413
 39 O     0.00726    0.00410    0.00825
 40 O    -0.01291    0.00431    0.00904
 41 O    -0.01665    0.08449   -0.73005
 42 O    -0.00229    0.02899    0.01839
 43 Pd   -0.00955   -0.06149   -0.25159
 44 Pd   -0.01114   -0.19357   -0.02749
 45 O    -0.06909   -0.12926    0.44016
 46 O     0.05751   -0.11959    0.42834
 47 O    -0.00670   -0.01251    0.23173
 48 O    -0.00049    0.01996    0.89313
 49 Pd    0.00108    0.01958   -0.16421
 50 Pd   -0.00025   -0.03702    0.34916
 51 O    -1.44809   -0.01397   -0.73608
 52 O     1.44832   -0.01372   -0.73617
 53 O    -0.00017    0.00301   -1.19032
 54 O     0.00102    0.00971    1.09428
 55 Pd   -0.00388    0.01394    0.26762
 56 Pd   -0.00133   -0.00045    0.47068
 57 O    -1.18709    0.01470    0.08725
 58 O     1.18925    0.01032    0.08857
 59 O    -0.00796    0.05250   -0.34424
 60 O     0.00676    0.02913   -0.08582
 61 Pd    0.00164   -0.09174   -0.05623
 62 Pd   -0.00316    0.00759   -0.00688
 63 O    -0.00961   -0.01418   -0.00299
 64 O     0.00551   -0.01646    0.00111
 65 O    -0.00116   -0.02712   -0.05028
 66 O    -0.00006    0.00886   -0.01054
 67 Pd    0.00041    0.01443   -0.12974
 68 Pd    0.00431    0.07751   -0.07750
 69 O    -0.07166   -0.25510    0.41846
 70 O     0.05461   -0.24112    0.42704
 71 O    -0.00129    0.00487    0.12195
 72 N     0.07422    0.29831    0.15679
 73 N    -0.02520    0.17539    0.17103
 74 O     0.06445   -0.12597   -0.25697
 75 O     0.01806    0.06430   -0.28778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206235    4.288293   23.282471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379775    1.335596   24.733513    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241744    1.816711   25.758607    ( 0.0000,  0.0000,  0.0000)
  75 O      3.151965    4.961853   24.217534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:27  -4.48   +inf  -358.959009    3      1      
iter:   2  05:59:05  -3.73  -2.92  -359.429807    3      1      
iter:   3  06:03:44  -3.85  -2.20  -358.953186    3      1      
iter:   4  06:08:23  -4.49  -2.56  -358.940109    3      1      
iter:   5  06:13:02  -5.51  -3.57  -358.933284    3      1      
iter:   6  06:17:40  -6.04  -4.05  -358.933353    2      1      
iter:   7  06:22:19  -6.31  -4.11  -358.931006    2      1      
iter:   8  06:26:58  -6.68  -4.50  -358.930174    2      1      
iter:   9  06:31:36  -7.16  -4.30  -358.930607    2      1      
iter:  10  06:36:14  -7.41  -4.67  -358.930479    2      1      

Converged after 10 iterations.

Dipole moment: (-56.800065, -54.993974, 1.306521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.720641
Potential:     -268.244075
External:        +0.000000
XC:            -175.410836
Entropy (-ST):   -2.235031
Local:          +22.121306
--------------------------
Free energy:   -360.047995
Extrapolated:  -358.930479

Fermi level: -5.76520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.82026    0.14095
  0   345     -5.79358    0.12678
  0   346     -5.73478    0.09434
  0   347     -5.71679    0.08473

  1   344     -5.77913    0.23768
  1   345     -5.75436    0.21019
  1   346     -5.73781    0.19198
  1   347     -5.70970    0.16210



Forces in eV/Ang:
  0 O    -0.00005   -0.02814    0.89318
  1 Pd   -0.00021    0.00337   -0.16706
  2 Pd   -0.00012    0.03799    0.34426
  3 O    -1.43873   -0.00089   -0.73698
  4 O     1.43899   -0.00091   -0.73711
  5 O    -0.00054   -0.06175   -1.16238
  6 O     0.00056    0.00204    1.10235
  7 Pd   -0.00438   -0.02863    0.24519
  8 Pd   -0.00235    0.17216    0.65979
  9 O    -1.18878    0.00025    0.09947
 10 O     1.18900    0.00125    0.09924
 11 O    -0.00692    0.02000   -0.35568
 12 O     0.00085   -0.09746    0.03431
 13 Pd   -0.00415    0.01538   -0.14819
 14 Pd   -0.00221   -0.01449   -0.02752
 15 O    -0.01811    0.00317    0.00276
 16 O     0.00278    0.00686    0.01899
 17 O    -0.01104   -0.04024   -0.20744
 18 O     0.02712   -0.00930    0.02299
 19 Pd   -0.00009   -0.01151   -0.08564
 20 Ir   -0.01175   -0.17539   -1.32215
 21 O    -0.17530    0.24190    0.37334
 22 O     0.17003    0.25474    0.37451
 23 O    -0.00134    0.01276    0.15136
 24 O    -0.00001    0.00185    0.87505
 25 Pd    0.00139   -0.00936   -0.17141
 26 Pd    0.00011   -0.00236    0.35163
 27 O    -1.44609    0.01575   -0.73290
 28 O     1.44632    0.01549   -0.73294
 29 O    -0.00244    0.02887   -1.23048
 30 O     0.00019   -0.00540    1.14248
 31 Pd   -0.00338   -0.00583    0.23408
 32 Pd   -0.00762   -0.08542    0.51487
 33 O    -1.19077   -0.00775    0.07366
 34 O     1.19331   -0.00493    0.07383
 35 O    -0.00261   -0.02819   -0.34754
 36 O    -0.00194    0.07890    0.09395
 37 Pd   -0.00006    0.13636   -0.02897
 38 Pd    0.00356    0.00547    0.02343
 39 O     0.00718    0.00395    0.00814
 40 O    -0.01283    0.00418    0.00876
 41 O    -0.01734    0.08487   -0.72858
 42 O    -0.00225    0.02871    0.01897
 43 Pd   -0.00972   -0.06085   -0.25141
 44 Pd   -0.00827   -0.19732   -0.03157
 45 O    -0.06810   -0.12669    0.44192
 46 O     0.05755   -0.11537    0.43366
 47 O    -0.00746   -0.01149    0.23181
 48 O    -0.00049    0.02005    0.89397
 49 Pd    0.00108    0.01950   -0.16474
 50 Pd   -0.00025   -0.03678    0.34961
 51 O    -1.44823   -0.01403   -0.73634
 52 O     1.44845   -0.01378   -0.73643
 53 O    -0.00019    0.00306   -1.19058
 54 O     0.00102    0.01012    1.09324
 55 Pd   -0.00388    0.01384    0.26724
 56 Pd   -0.00132   -0.00005    0.47092
 57 O    -1.18757    0.01459    0.08644
 58 O     1.18973    0.01020    0.08775
 59 O    -0.00793    0.05287   -0.34560
 60 O     0.00685    0.03044   -0.08548
 61 Pd    0.00158   -0.09193   -0.05642
 62 Pd   -0.00322    0.00788   -0.00743
 63 O    -0.00953   -0.01424   -0.00279
 64 O     0.00546   -0.01650    0.00124
 65 O    -0.00140   -0.02688   -0.05003
 66 O    -0.00019    0.00921   -0.00989
 67 Pd    0.00047    0.01414   -0.12680
 68 Pd    0.00417    0.07703   -0.07880
 69 O    -0.07165   -0.25703    0.42043
 70 O     0.05428   -0.24302    0.42935
 71 O    -0.00129    0.00325    0.12087
 72 N     0.06743    0.26279    0.10178
 73 N    -0.01139    0.13990    0.11058
 74 O     0.06178   -0.11311   -0.20631
 75 O     0.02264    0.07501   -0.26814

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207484    4.289259   23.285910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379563    1.337479   24.735498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242297    1.815442   25.758818    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152166    4.961585   24.215309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:46:08  -3.70   +inf  -359.235376    4      1      
iter:   2  07:50:48  -2.60  -2.42  -365.860924    37     1      
iter:   3  07:55:29  -2.84  -1.64  -359.291665    4      1      
iter:   4  08:00:09  -3.48  -2.29  -358.972208    4      1      
iter:   5  08:04:47  -4.02  -2.81  -358.966197    2      1      
iter:   6  08:09:26  -4.66  -3.03  -358.925215    3      1      
iter:   7  08:14:06  -5.27  -3.14  -358.926496    2      1      
iter:   8  08:18:46  -5.01  -3.21  -358.929206    3      1      
iter:   9  08:23:25  -5.70  -3.72  -358.929127    2      1      
iter:  10  08:28:05  -5.73  -3.67  -358.930515    2      1      
iter:  11  08:32:45  -5.99  -3.97  -358.931106    2      1      
iter:  12  08:37:25  -6.30  -3.79  -358.930054    2      1      
iter:  13  08:42:05  -5.86  -4.15  -358.929694    2      1      
iter:  14  08:46:45  -5.55  -4.10  -358.931377    2      1      
iter:  15  08:51:25  -5.97  -4.39  -358.930750    2      1      
iter:  16  08:56:05  -6.45  -4.57  -358.930687    2      1      
iter:  17  09:00:45  -6.85  -4.68  -358.930601    2      1      
iter:  18  09:05:25  -7.03  -4.41  -358.931166    2      1      
iter:  19  09:10:04  -7.47  -4.33  -358.930783    2      1      

Converged after 19 iterations.

Dipole moment: (-56.800335, -54.997419, 1.327181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.401224
Potential:     -268.737668
External:        +0.000000
XC:            -175.601680
Entropy (-ST):   -2.234504
Local:          +22.124593
--------------------------
Free energy:   -360.048034
Extrapolated:  -358.930783

Fermi level: -5.74817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80329    0.14098
  0   345     -5.77658    0.12679
  0   346     -5.71776    0.09435
  0   347     -5.69984    0.08477

  1   344     -5.76215    0.23773
  1   345     -5.73743    0.21031
  1   346     -5.72090    0.19211
  1   347     -5.69280    0.16223



Forces in eV/Ang:
  0 O    -0.00005   -0.02815    0.89168
  1 Pd   -0.00022    0.00308   -0.16725
  2 Pd   -0.00012    0.03797    0.34301
  3 O    -1.43886   -0.00106   -0.73840
  4 O     1.43911   -0.00108   -0.73853
  5 O    -0.00051   -0.06169   -1.16203
  6 O     0.00057    0.00200    1.10726
  7 Pd   -0.00439   -0.02899    0.24569
  8 Pd   -0.00233    0.17195    0.66034
  9 O    -1.18852   -0.00014    0.10001
 10 O     1.18875    0.00086    0.09978
 11 O    -0.00699    0.01993   -0.35487
 12 O     0.00079   -0.09851    0.03420
 13 Pd   -0.00410    0.01526   -0.14884
 14 Pd   -0.00222   -0.01450   -0.02722
 15 O    -0.01830    0.00289    0.00297
 16 O     0.00298    0.00658    0.01928
 17 O    -0.01159   -0.03940   -0.20950
 18 O     0.02749   -0.00923    0.02344
 19 Pd   -0.00011   -0.01174   -0.08313
 20 Ir   -0.01120   -0.17626   -1.31327
 21 O    -0.17626    0.24163    0.37950
 22 O     0.17095    0.25439    0.38076
 23 O    -0.00129    0.01427    0.16010
 24 O    -0.00001    0.00191    0.87373
 25 Pd    0.00139   -0.00924   -0.17164
 26 Pd    0.00010   -0.00217    0.35048
 27 O    -1.44621    0.01590   -0.73436
 28 O     1.44645    0.01564   -0.73440
 29 O    -0.00244    0.02889   -1.22990
 30 O     0.00022   -0.00508    1.14684
 31 Pd   -0.00339   -0.00553    0.23459
 32 Pd   -0.00765   -0.08508    0.51453
 33 O    -1.19056   -0.00749    0.07426
 34 O     1.19310   -0.00465    0.07442
 35 O    -0.00259   -0.02781   -0.34691
 36 O    -0.00192    0.07871    0.09563
 37 Pd   -0.00010    0.13807   -0.02967
 38 Pd    0.00358    0.00580    0.02340
 39 O     0.00697    0.00407    0.00778
 40 O    -0.01254    0.00434    0.00857
 41 O    -0.01698    0.08366   -0.73560
 42 O    -0.00217    0.02915    0.01859
 43 Pd   -0.01005   -0.06103   -0.24933
 44 Pd   -0.00762   -0.20681   -0.02910
 45 O    -0.07177   -0.12426    0.45027
 46 O     0.06150   -0.11331    0.44307
 47 O    -0.00698   -0.01305    0.24088
 48 O    -0.00049    0.02000    0.89263
 49 Pd    0.00107    0.01965   -0.16478
 50 Pd   -0.00025   -0.03694    0.34851
 51 O    -1.44839   -0.01400   -0.73764
 52 O     1.44862   -0.01375   -0.73773
 53 O    -0.00016    0.00301   -1.19058
 54 O     0.00103    0.00979    1.09762
 55 Pd   -0.00388    0.01390    0.26775
 56 Pd   -0.00130   -0.00030    0.47162
 57 O    -1.18747    0.01473    0.08694
 58 O     1.18963    0.01033    0.08826
 59 O    -0.00802    0.05260   -0.34488
 60 O     0.00676    0.03030   -0.08622
 61 Pd    0.00143   -0.09300   -0.05678
 62 Pd   -0.00321    0.00753   -0.00719
 63 O    -0.00975   -0.01408   -0.00353
 64 O     0.00565   -0.01635    0.00064
 65 O    -0.00136   -0.02742   -0.05424
 66 O     0.00044    0.00883   -0.01077
 67 Pd    0.00028    0.01442   -0.12601
 68 Pd    0.00420    0.07916   -0.07469
 69 O    -0.07221   -0.25797    0.42415
 70 O     0.05499   -0.24457    0.43346
 71 O    -0.00134    0.00355    0.12830
 72 N     0.06656   -0.00089   -0.27908
 73 N     0.02834   -0.01416   -0.25941
 74 O     0.00316    0.06444    0.14698
 75 O    -0.00673    0.35274    0.12238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.208750    4.287489   23.285594    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379722    1.337963   24.734017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242311    1.815811   25.762480    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152082    4.964055   24.216988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:29:02  -3.53   +inf  -359.553940    4      1      
iter:   2  09:33:42  -1.98  -2.08  -384.920370    34     1      
iter:   3  09:38:23  -1.97  -1.42  -363.897557    3      1      
iter:   4  09:43:03  -2.32  -1.76  -363.033886    37     1      
iter:   5  09:47:44  -2.55  -1.84  -359.743435    5      1      
iter:   6  09:52:25  -3.30  -2.39  -359.511553    3      1      
iter:   7  09:57:05  -2.89  -2.60  -359.973187    37     1      
iter:   8  10:01:46  -2.95  -1.96  -359.250347    36     1      
iter:   9  10:06:26  -3.95  -2.55  -359.123941    3      1      
iter:  10  10:11:05  -3.98  -2.66  -358.922232    3      1      
iter:  11  10:15:44  -4.15  -2.94  -358.970101    3      1      
iter:  12  10:20:24  -5.28  -3.13  -358.970098    3      1      
iter:  13  10:25:03  -5.28  -3.10  -358.934951    3      1      
iter:  14  10:29:43  -5.54  -3.56  -358.931945    2      1      
iter:  15  10:34:24  -5.67  -3.47  -358.936616    3      1      
iter:  16  10:39:04  -5.49  -3.52  -358.929413    3      1      
iter:  17  10:43:43  -5.57  -3.74  -358.930967    3      1      
iter:  18  10:48:21  -5.98  -3.86  -358.931095    2      1      
iter:  19  10:52:59  -6.28  -4.19  -358.930574    2      1      
iter:  20  10:57:37  -6.60  -4.19  -358.930505    2      1      
iter:  21  11:02:15  -7.06  -4.43  -358.930964    2      1      
iter:  22  11:06:53  -7.11  -4.26  -358.930019    2      1      
iter:  23  11:11:31  -7.20  -4.39  -358.930827    2      1      
iter:  24  11:16:09  -7.05  -4.30  -358.930169    2      1      
iter:  25  11:20:47  -7.31  -4.44  -358.930349    2      1      
iter:  26  11:25:25  -7.32  -4.75  -358.930335    2      1      
iter:  27  11:30:03  -7.50  -4.63  -358.930187    2      1      

Converged after 27 iterations.

Dipole moment: (-56.800114, -54.987974, 1.304631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.482503
Potential:     -268.028406
External:        +0.000000
XC:            -175.372012
Entropy (-ST):   -2.236101
Local:          +22.105778
--------------------------
Free energy:   -360.048238
Extrapolated:  -358.930187

Fermi level: -5.76765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.82245    0.14082
  0   345     -5.79602    0.12677
  0   346     -5.73748    0.09448
  0   347     -5.71994    0.08509

  1   344     -5.78150    0.23759
  1   345     -5.75674    0.21011
  1   346     -5.73999    0.19168
  1   347     -5.71190    0.16183



Forces in eV/Ang:
  0 O    -0.00005   -0.02800    0.89174
  1 Pd   -0.00022    0.00303   -0.16682
  2 Pd   -0.00012    0.03819    0.34583
  3 O    -1.43929   -0.00115   -0.73674
  4 O     1.43954   -0.00117   -0.73686
  5 O    -0.00050   -0.06173   -1.16085
  6 O     0.00054    0.00220    1.09951
  7 Pd   -0.00438   -0.02912    0.24315
  8 Pd   -0.00233    0.17239    0.65840
  9 O    -1.18830   -0.00015    0.10012
 10 O     1.18854    0.00085    0.09989
 11 O    -0.00684    0.02015   -0.35566
 12 O     0.00068   -0.09608    0.03371
 13 Pd   -0.00400    0.01416   -0.15164
 14 Pd   -0.00227   -0.01459   -0.02965
 15 O    -0.01806    0.00306    0.00298
 16 O     0.00271    0.00678    0.01929
 17 O    -0.01153   -0.03873   -0.21093
 18 O     0.02675   -0.00902    0.02408
 19 Pd   -0.00017   -0.01050   -0.08490
 20 Ir   -0.01101   -0.17916   -1.31695
 21 O    -0.17572    0.24310    0.37206
 22 O     0.17027    0.25585    0.37338
 23 O    -0.00100    0.01232    0.15758
 24 O    -0.00001    0.00198    0.87392
 25 Pd    0.00139   -0.00888   -0.17103
 26 Pd    0.00010   -0.00205    0.35353
 27 O    -1.44668    0.01615   -0.73261
 28 O     1.44692    0.01589   -0.73263
 29 O    -0.00243    0.02890   -1.22908
 30 O     0.00019   -0.00500    1.13843
 31 Pd   -0.00338   -0.00517    0.23191
 32 Pd   -0.00764   -0.08472    0.51275
 33 O    -1.19034   -0.00720    0.07425
 34 O     1.19288   -0.00436    0.07442
 35 O    -0.00255   -0.02768   -0.34726
 36 O    -0.00180    0.08051    0.09193
 37 Pd   -0.00006    0.13735   -0.03292
 38 Pd    0.00353    0.00602    0.02084
 39 O     0.00758    0.00408    0.00721
 40 O    -0.01318    0.00438    0.00800
 41 O    -0.01682    0.08657   -0.73583
 42 O    -0.00244    0.02856    0.01957
 43 Pd   -0.01034   -0.06172   -0.25120
 44 Pd   -0.00628   -0.20955   -0.02547
 45 O    -0.06984   -0.12771    0.43799
 46 O     0.05954   -0.11665    0.43169
 47 O    -0.00713   -0.01246    0.23668
 48 O    -0.00049    0.01976    0.89273
 49 Pd    0.00107    0.01939   -0.16408
 50 Pd   -0.00025   -0.03729    0.35142
 51 O    -1.44893   -0.01415   -0.73576
 52 O     1.44915   -0.01391   -0.73585
 53 O    -0.00016    0.00291   -1.18924
 54 O     0.00100    0.00954    1.08964
 55 Pd   -0.00388    0.01365    0.26514
 56 Pd   -0.00130   -0.00077    0.46973
 57 O    -1.18723    0.01447    0.08704
 58 O     1.18938    0.01007    0.08836
 59 O    -0.00785    0.05223   -0.34554
 60 O     0.00662    0.02812   -0.08601
 61 Pd    0.00141   -0.09267   -0.05968
 62 Pd   -0.00324    0.00754   -0.00972
 63 O    -0.00953   -0.01425   -0.00392
 64 O     0.00538   -0.01659    0.00024
 65 O    -0.00066   -0.02888   -0.05966
 66 O    -0.00051    0.00914   -0.00944
 67 Pd    0.00024    0.01436   -0.12825
 68 Pd    0.00405    0.07978   -0.07939
 69 O    -0.07093   -0.25555    0.42593
 70 O     0.05370   -0.24211    0.43543
 71 O    -0.00127    0.00472    0.12596
 72 N     0.03825    0.26899    0.06528
 73 N    -0.02714    0.19205    0.19546
 74 O     0.05682   -0.12806   -0.28037
 75 O     0.01421    0.10945   -0.20449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209761    4.287642   23.287660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379360    1.340356   24.736517    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242754    1.814565   25.762493    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152107    4.964949   24.216598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:28  -3.52   +inf  -360.064067    4      1      
iter:   2  11:45:08  -1.80  -2.05  -401.059470    36     1      
iter:   3  11:49:47  -2.29  -1.26  -359.635490    37     1      
iter:   4  11:54:28  -2.91  -2.05  -359.444591    4      1      
iter:   5  11:59:08  -3.01  -2.21  -359.068406    3      1      
iter:   6  12:03:49  -3.80  -2.67  -359.040650    3      1      
iter:   7  12:08:29  -4.19  -2.78  -358.936800    3      1      
iter:   8  12:13:10  -4.40  -3.16  -358.924071    2      1      
iter:   9  12:17:50  -5.09  -3.08  -358.929922    2      1      
iter:  10  12:22:29  -4.83  -3.24  -358.964273    3      1      
iter:  11  12:27:08  -4.95  -2.91  -358.930000    3      1      
iter:  12  12:31:47  -5.42  -3.54  -358.930468    2      1      
iter:  13  12:36:26  -5.99  -3.51  -358.929443    2      1      
iter:  14  12:41:05  -5.89  -3.64  -358.931479    3      1      
iter:  15  12:45:49  -5.89  -3.68  -358.930294    2      1      
iter:  16  12:50:28  -5.81  -3.69  -358.932528    2      1      
iter:  17  12:55:07  -6.42  -4.14  -358.931751    2      1      
iter:  18  12:59:45  -6.48  -4.18  -358.930574    2      1      
iter:  19  13:04:24  -6.31  -3.94  -358.931605    2      1      
iter:  20  13:09:02  -6.81  -4.07  -358.931482    2      1      
iter:  21  13:13:40  -6.97  -4.38  -358.931439    2      1      
iter:  22  13:18:19  -6.96  -4.64  -358.931336    2      1      
iter:  23  13:22:58  -7.43  -4.64  -358.931947    2      1      

Converged after 23 iterations.

Dipole moment: (-56.799730, -54.994715, 1.321264) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.869365
Potential:     -268.310794
External:        +0.000000
XC:            -175.487801
Entropy (-ST):   -2.233738
Local:          +22.114152
--------------------------
Free energy:   -360.048816
Extrapolated:  -358.931947

Fermi level: -5.75348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80869    0.14102
  0   345     -5.78197    0.12683
  0   346     -5.72319    0.09441
  0   347     -5.70522    0.08481

  1   344     -5.76769    0.23797
  1   345     -5.74275    0.21031
  1   346     -5.72624    0.19213
  1   347     -5.69824    0.16235



Forces in eV/Ang:
  0 O    -0.00005   -0.02811    0.89017
  1 Pd   -0.00023    0.00355   -0.16704
  2 Pd   -0.00012    0.03813    0.34106
  3 O    -1.43880   -0.00072   -0.73920
  4 O     1.43905   -0.00074   -0.73932
  5 O    -0.00051   -0.06167   -1.16339
  6 O     0.00056    0.00221    1.10719
  7 Pd   -0.00439   -0.02863    0.24484
  8 Pd   -0.00231    0.17243    0.65968
  9 O    -1.18854    0.00026    0.09963
 10 O     1.18878    0.00126    0.09943
 11 O    -0.00702    0.02010   -0.35347
 12 O     0.00090   -0.09845    0.03434
 13 Pd   -0.00404    0.01575   -0.14743
 14 Pd   -0.00222   -0.01429   -0.02493
 15 O    -0.01752    0.00314    0.00346
 16 O     0.00224    0.00685    0.01977
 17 O    -0.01183   -0.03912   -0.20609
 18 O     0.02775   -0.00918    0.02302
 19 Pd   -0.00003   -0.01173   -0.08159
 20 Ir   -0.01070   -0.17720   -1.31929
 21 O    -0.17685    0.24203    0.38200
 22 O     0.17136    0.25466    0.38309
 23 O    -0.00126    0.01385    0.15873
 24 O    -0.00002    0.00178    0.87209
 25 Pd    0.00138   -0.00945   -0.17140
 26 Pd    0.00010   -0.00255    0.34835
 27 O    -1.44618    0.01566   -0.73508
 28 O     1.44641    0.01540   -0.73510
 29 O    -0.00248    0.02880   -1.23137
 30 O     0.00022   -0.00543    1.14733
 31 Pd   -0.00339   -0.00577    0.23372
 32 Pd   -0.00765   -0.08549    0.51416
 33 O    -1.19066   -0.00774    0.07393
 34 O     1.19319   -0.00490    0.07410
 35 O    -0.00259   -0.02826   -0.34555
 36 O    -0.00180    0.07878    0.09522
 37 Pd   -0.00008    0.13652   -0.02808
 38 Pd    0.00353    0.00543    0.02589
 39 O     0.00766    0.00373    0.00864
 40 O    -0.01323    0.00404    0.00940
 41 O    -0.01718    0.08457   -0.73117
 42 O    -0.00216    0.02943    0.01734
 43 Pd   -0.01037   -0.05991   -0.24774
 44 Pd   -0.00489   -0.21312   -0.01844
 45 O    -0.07149   -0.12357    0.44831
 46 O     0.06186   -0.11191    0.44461
 47 O    -0.00727   -0.01380    0.23988
 48 O    -0.00049    0.02008    0.89083
 49 Pd    0.00107    0.01945   -0.16475
 50 Pd   -0.00025   -0.03672    0.34635
 51 O    -1.44826   -0.01411   -0.73864
 52 O     1.44849   -0.01386   -0.73872
 53 O    -0.00014    0.00301   -1.19193
 54 O     0.00103    0.00991    1.09845
 55 Pd   -0.00389    0.01373    0.26697
 56 Pd   -0.00129   -0.00003    0.47135
 57 O    -1.18752    0.01455    0.08658
 58 O     1.18967    0.01015    0.08790
 59 O    -0.00805    0.05292   -0.34346
 60 O     0.00676    0.03080   -0.08768
 61 Pd    0.00127   -0.09350   -0.05466
 62 Pd   -0.00317    0.00785   -0.00469
 63 O    -0.00883   -0.01420   -0.00310
 64 O     0.00474   -0.01649    0.00111
 65 O    -0.00173   -0.02672   -0.04710
 66 O     0.00065    0.00857   -0.01204
 67 Pd    0.00028    0.01381   -0.12507
 68 Pd    0.00400    0.07787   -0.07270
 69 O    -0.07269   -0.25997    0.42111
 70 O     0.05532   -0.24687    0.43097
 71 O    -0.00141    0.00464    0.12817
 72 N     0.03716    0.16741   -0.06568
 73 N     0.02396    0.02370   -0.18899
 74 O     0.00748    0.03436    0.06586
 75 O     0.00592    0.20566   -0.07160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.210685    4.287464   23.289443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379406    1.341442   24.736017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242812    1.814571   25.765179    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152107    4.966022   24.216617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:33:25  -3.83   +inf  -359.331455    3      1      
iter:   2  13:38:05  -2.07  -2.14  -380.616930    37     1      
iter:   3  13:42:44  -2.17  -1.45  -361.223141    3      1      
iter:   4  13:47:24  -2.57  -1.94  -361.461778    36     1      
iter:   5  13:52:03  -2.79  -1.93  -359.446186    4      1      
iter:   6  13:56:43  -3.56  -2.54  -359.283081    3      1      
iter:   7  14:01:27  -2.76  -2.69  -361.456068    37     1      
iter:   8  14:06:07  -2.87  -1.96  -358.996569    32     1      
iter:   9  14:10:46  -3.67  -2.80  -358.995395    3      1      
iter:  10  14:15:27  -4.47  -3.04  -358.959541    3      1      
iter:  11  14:20:06  -4.98  -2.92  -358.941820    3      1      
iter:  12  14:24:46  -5.40  -3.37  -358.935439    3      1      
iter:  13  14:29:27  -5.86  -3.52  -358.937959    2      1      
iter:  14  14:34:05  -5.93  -3.46  -358.934104    2      1      
iter:  15  14:38:45  -5.89  -3.67  -358.931309    2      1      
iter:  16  14:43:25  -6.19  -4.03  -358.933106    2      1      
iter:  17  14:48:03  -6.15  -3.86  -358.930856    2      1      
iter:  18  14:52:43  -6.52  -3.91  -358.931697    2      1      
iter:  19  14:57:22  -6.79  -4.16  -358.930858    2      1      
iter:  20  15:02:01  -7.04  -4.28  -358.931870    2      1      
iter:  21  15:06:40  -7.22  -4.27  -358.931596    2      1      
iter:  22  15:11:19  -7.08  -4.41  -358.931475    2      1      
iter:  23  15:15:58  -7.45  -4.76  -358.931515    2      1      

Converged after 23 iterations.

Dipole moment: (-56.800002, -54.987298, 1.313609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.749852
Potential:     -268.224875
External:        +0.000000
XC:            -175.442735
Entropy (-ST):   -2.234826
Local:          +22.103656
--------------------------
Free energy:   -360.048928
Extrapolated:  -358.931515

Fermi level: -5.76004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.81509    0.14094
  0   345     -5.78849    0.12681
  0   346     -5.72975    0.09441
  0   347     -5.71197    0.08491

  1   344     -5.77412    0.23784
  1   345     -5.74924    0.21023
  1   346     -5.73266    0.19198
  1   347     -5.70464    0.16219



Forces in eV/Ang:
  0 O    -0.00005   -0.02815    0.89099
  1 Pd   -0.00023    0.00292   -0.16718
  2 Pd   -0.00012    0.03795    0.34137
  3 O    -1.43748   -0.00117   -0.73710
  4 O     1.43773   -0.00119   -0.73723
  5 O    -0.00048   -0.06183   -1.16146
  6 O     0.00055    0.00197    1.10230
  7 Pd   -0.00439   -0.02916    0.24467
  8 Pd   -0.00231    0.17200    0.65863
  9 O    -1.18771   -0.00027    0.09993
 10 O     1.18797    0.00072    0.09973
 11 O    -0.00692    0.01991   -0.35446
 12 O     0.00068   -0.09752    0.03323
 13 Pd   -0.00397    0.01369   -0.14937
 14 Pd   -0.00222   -0.01456   -0.02797
 15 O    -0.01817    0.00277    0.00273
 16 O     0.00286    0.00646    0.01908
 17 O    -0.01167   -0.03955   -0.20864
 18 O     0.02720   -0.00886    0.02279
 19 Pd   -0.00003   -0.01113   -0.08244
 20 Ir   -0.01063   -0.17806   -1.31924
 21 O    -0.17731    0.24283    0.37749
 22 O     0.17170    0.25546    0.37874
 23 O    -0.00129    0.01307    0.15597
 24 O    -0.00001    0.00200    0.87311
 25 Pd    0.00138   -0.00911   -0.17160
 26 Pd    0.00010   -0.00203    0.34897
 27 O    -1.44483    0.01598   -0.73310
 28 O     1.44507    0.01573   -0.73312
 29 O    -0.00245    0.02892   -1.22961
 30 O     0.00021   -0.00500    1.14161
 31 Pd   -0.00339   -0.00538    0.23345
 32 Pd   -0.00766   -0.08473    0.51276
 33 O    -1.18973   -0.00731    0.07416
 34 O     1.19227   -0.00447    0.07434
 35 O    -0.00256   -0.02764   -0.34623
 36 O    -0.00179    0.08029    0.09333
 37 Pd   -0.00007    0.13729   -0.03064
 38 Pd    0.00351    0.00620    0.02317
 39 O     0.00705    0.00416    0.00789
 40 O    -0.01263    0.00451    0.00857
 41 O    -0.01677    0.08503   -0.73249
 42 O    -0.00223    0.02900    0.01810
 43 Pd   -0.01057   -0.06131   -0.24905
 44 Pd   -0.00369   -0.21634   -0.01899
 45 O    -0.07332   -0.12376    0.44640
 46 O     0.06404   -0.11164    0.44362
 47 O    -0.00729   -0.01251    0.23788
 48 O    -0.00049    0.01988    0.89199
 49 Pd    0.00107    0.01973   -0.16459
 50 Pd   -0.00025   -0.03706    0.34700
 51 O    -1.44707   -0.01397   -0.73632
 52 O     1.44729   -0.01373   -0.73641
 53 O    -0.00013    0.00300   -1.18987
 54 O     0.00102    0.00976    1.09235
 55 Pd   -0.00390    0.01389    0.26663
 56 Pd   -0.00128   -0.00043    0.46997
 57 O    -1.18661    0.01469    0.08695
 58 O     1.18877    0.01028    0.08827
 59 O    -0.00794    0.05244   -0.34426
 60 O     0.00658    0.02977   -0.08776
 61 Pd    0.00129   -0.09259   -0.05649
 62 Pd   -0.00315    0.00729   -0.00750
 63 O    -0.00990   -0.01414   -0.00323
 64 O     0.00575   -0.01648    0.00092
 65 O    -0.00136   -0.02737   -0.05023
 66 O    -0.00007    0.00866   -0.01061
 67 Pd    0.00021    0.01467   -0.12787
 68 Pd    0.00401    0.07816   -0.07266
 69 O    -0.07252   -0.25858    0.42503
 70 O     0.05511   -0.24562    0.43510
 71 O    -0.00134    0.00412    0.12530
 72 N     0.03579    0.15768   -0.08714
 73 N    -0.00603    0.13821    0.04462
 74 O     0.03152   -0.05825   -0.14459
 75 O     0.00492    0.22969   -0.03513

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211591    4.287039   23.290754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379171    1.343564   24.737622    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243086    1.813751   25.765899    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152079    4.967470   24.217211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:33:08  -4.35   +inf  -358.982088    3      1      
iter:   2  15:37:49  -4.03  -3.11  -359.006823    3      1      
iter:   3  15:42:30  -4.09  -2.47  -359.043725    4      1      
iter:   4  15:47:10  -4.57  -2.59  -358.954890    3      1      
iter:   5  15:51:51  -5.16  -3.15  -358.943798    3      1      
iter:   6  15:56:32  -5.69  -3.58  -358.932186    3      1      
iter:   7  16:01:11  -6.29  -4.43  -358.932199    2      1      
iter:   8  16:05:50  -6.55  -4.44  -358.931984    2      1      
iter:   9  16:10:29  -6.64  -4.55  -358.931655    2      1      
iter:  10  16:15:09  -6.43  -4.69  -358.932549    2      1      
iter:  11  16:19:48  -6.50  -4.37  -358.931096    2      1      
iter:  12  16:24:27  -6.92  -4.13  -358.931851    2      1      
iter:  13  16:29:08  -7.38  -5.05  -358.931921    2      1      
iter:  14  16:33:48  -7.66  -5.01  -358.931803    2      1      

Converged after 14 iterations.

Dipole moment: (-56.799766, -54.990401, 1.321500) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.036663
Potential:     -268.468396
External:        +0.000000
XC:            -175.494771
Entropy (-ST):   -2.234711
Local:          +22.112056
--------------------------
Free energy:   -360.049158
Extrapolated:  -358.931803

Fermi level: -5.75299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80806    0.14095
  0   345     -5.78140    0.12679
  0   346     -5.72262    0.09437
  0   347     -5.70520    0.08506

  1   344     -5.76688    0.23763
  1   345     -5.74222    0.21027
  1   346     -5.72562    0.19200
  1   347     -5.69762    0.16222



Forces in eV/Ang:
  0 O    -0.00006   -0.02819    0.89182
  1 Pd   -0.00024    0.00317   -0.16699
  2 Pd   -0.00012    0.03795    0.34431
  3 O    -1.43880   -0.00102   -0.73716
  4 O     1.43905   -0.00104   -0.73729
  5 O    -0.00048   -0.06186   -1.16162
  6 O     0.00055    0.00196    1.10369
  7 Pd   -0.00437   -0.02893    0.24514
  8 Pd   -0.00230    0.17212    0.65980
  9 O    -1.18848   -0.00002    0.09989
 10 O     1.18873    0.00097    0.09969
 11 O    -0.00692    0.01990   -0.35535
 12 O     0.00067   -0.09672    0.03434
 13 Pd   -0.00394    0.01412   -0.14979
 14 Pd   -0.00226   -0.01457   -0.02850
 15 O    -0.01804    0.00297    0.00283
 16 O     0.00272    0.00667    0.01918
 17 O    -0.01175   -0.03912   -0.20863
 18 O     0.02723   -0.00903    0.02345
 19 Pd   -0.00005   -0.01136   -0.08449
 20 Ir   -0.01036   -0.17984   -1.32256
 21 O    -0.17612    0.24250    0.37638
 22 O     0.17045    0.25504    0.37748
 23 O    -0.00107    0.01288    0.15523
 24 O    -0.00001    0.00193    0.87377
 25 Pd    0.00138   -0.00932   -0.17139
 26 Pd    0.00010   -0.00222    0.35184
 27 O    -1.44613    0.01585   -0.73315
 28 O     1.44637    0.01559   -0.73318
 29 O    -0.00244    0.02887   -1.22949
 30 O     0.00021   -0.00516    1.14356
 31 Pd   -0.00339   -0.00561    0.23398
 32 Pd   -0.00766   -0.08494    0.51417
 33 O    -1.19051   -0.00755    0.07417
 34 O     1.19305   -0.00472    0.07435
 35 O    -0.00257   -0.02786   -0.34709
 36 O    -0.00185    0.07955    0.09430
 37 Pd   -0.00006    0.13596   -0.03095
 38 Pd    0.00348    0.00599    0.02236
 39 O     0.00738    0.00394    0.00795
 40 O    -0.01293    0.00431    0.00865
 41 O    -0.01685    0.08588   -0.73269
 42 O    -0.00224    0.02878    0.01879
 43 Pd   -0.01056   -0.06058   -0.25090
 44 Pd   -0.00290   -0.21960   -0.01757
 45 O    -0.07215   -0.12285    0.44413
 46 O     0.06311   -0.11026    0.44312
 47 O    -0.00730   -0.01211    0.23721
 48 O    -0.00049    0.01998    0.89269
 49 Pd    0.00106    0.01973   -0.16448
 50 Pd   -0.00025   -0.03687    0.34989
 51 O    -1.44833   -0.01398   -0.73645
 52 O     1.44856   -0.01374   -0.73654
 53 O    -0.00013    0.00305   -1.18991
 54 O     0.00101    0.00995    1.09422
 55 Pd   -0.00389    0.01388    0.26722
 56 Pd   -0.00128   -0.00021    0.47123
 57 O    -1.18739    0.01469    0.08694
 58 O     1.18954    0.01027    0.08825
 59 O    -0.00793    0.05268   -0.34526
 60 O     0.00657    0.03010   -0.08627
 61 Pd    0.00125   -0.09243   -0.05766
 62 Pd   -0.00321    0.00759   -0.00834
 63 O    -0.00963   -0.01416   -0.00320
 64 O     0.00548   -0.01650    0.00098
 65 O    -0.00125   -0.02767   -0.05324
 66 O    -0.00007    0.00889   -0.01002
 67 Pd    0.00024    0.01462   -0.12716
 68 Pd    0.00394    0.07883   -0.07732
 69 O    -0.07223   -0.25886    0.42433
 70 O     0.05476   -0.24615    0.43484
 71 O    -0.00139    0.00392    0.12453
 72 N     0.02995    0.20525   -0.05442
 73 N     0.02399    0.04837   -0.14740
 74 O     0.00524    0.02597    0.03536
 75 O     0.00825    0.21066   -0.06784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212414    4.287105   23.292597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379174    1.344961   24.737725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243127    1.813634   25.768153    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152082    4.968533   24.217440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:13:22  -4.36   +inf  -358.935105    2      1      
iter:   2  17:18:03  -4.04  -3.09  -359.112883    2      1      
iter:   3  17:22:42  -4.55  -2.34  -358.956343    3      1      
iter:   4  17:27:22  -4.60  -3.00  -358.929109    3      1      
iter:   5  17:32:01  -5.29  -3.53  -358.933299    3      1      
iter:   6  17:36:40  -5.93  -4.17  -358.932268    2      1      
iter:   7  17:41:19  -6.19  -4.35  -358.932604    2      1      
iter:   8  17:45:59  -6.51  -4.40  -358.931733    2      1      
iter:   9  17:50:38  -6.68  -4.14  -358.933060    2      1      
iter:  10  17:55:17  -6.91  -4.30  -358.932696    2      1      
iter:  11  17:59:56  -7.19  -4.23  -358.932424    2      1      
iter:  12  18:04:36  -7.11  -4.76  -358.932460    2      1      
iter:  13  18:09:16  -7.08  -4.57  -358.931904    2      1      
iter:  14  18:13:56  -7.32  -4.81  -358.932146    2      1      
iter:  15  18:18:35  -7.41  -4.85  -358.931860    2      1      

Converged after 15 iterations.

Dipole moment: (-56.799744, -54.985800, 1.318377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.016155
Potential:     -268.459657
External:        +0.000000
XC:            -175.476050
Entropy (-ST):   -2.235008
Local:          +22.105195
--------------------------
Free energy:   -360.049364
Extrapolated:  -358.931860

Fermi level: -5.75588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.81082    0.14089
  0   345     -5.78432    0.12681
  0   346     -5.72565    0.09444
  0   347     -5.70826    0.08515

  1   344     -5.76982    0.23769
  1   345     -5.74507    0.21023
  1   346     -5.72840    0.19188
  1   347     -5.70044    0.16215



Forces in eV/Ang:
  0 O    -0.00006   -0.02814    0.89197
  1 Pd   -0.00024    0.00256   -0.16709
  2 Pd   -0.00012    0.03795    0.34448
  3 O    -1.43895   -0.00147   -0.73702
  4 O     1.43920   -0.00150   -0.73715
  5 O    -0.00047   -0.06186   -1.16161
  6 O     0.00055    0.00195    1.10180
  7 Pd   -0.00437   -0.02952    0.24419
  8 Pd   -0.00229    0.17210    0.65913
  9 O    -1.18844   -0.00058    0.09963
 10 O     1.18869    0.00040    0.09943
 11 O    -0.00691    0.01988   -0.35546
 12 O     0.00063   -0.09682    0.03422
 13 Pd   -0.00390    0.01336   -0.15009
 14 Pd   -0.00228   -0.01466   -0.02853
 15 O    -0.01802    0.00258    0.00296
 16 O     0.00270    0.00628    0.01933
 17 O    -0.01169   -0.03871   -0.20833
 18 O     0.02717   -0.00903    0.02383
 19 Pd    0.00009   -0.01172   -0.08565
 20 Ir   -0.01039   -0.18014   -1.32436
 21 O    -0.17565    0.24206    0.37326
 22 O     0.16980    0.25457    0.37452
 23 O    -0.00087    0.01338    0.15412
 24 O    -0.00001    0.00216    0.87422
 25 Pd    0.00138   -0.00874   -0.17149
 26 Pd    0.00010   -0.00168    0.35230
 27 O    -1.44628    0.01632   -0.73300
 28 O     1.44652    0.01606   -0.73303
 29 O    -0.00242    0.02895   -1.22941
 30 O     0.00021   -0.00460    1.14048
 31 Pd   -0.00339   -0.00503    0.23300
 32 Pd   -0.00767   -0.08416    0.51299
 33 O    -1.19049   -0.00698    0.07385
 34 O     1.19303   -0.00414    0.07404
 35 O    -0.00257   -0.02722   -0.34731
 36 O    -0.00186    0.08044    0.09404
 37 Pd   -0.00008    0.13679   -0.03138
 38 Pd    0.00348    0.00654    0.02208
 39 O     0.00742    0.00427    0.00794
 40 O    -0.01297    0.00466    0.00863
 41 O    -0.01695    0.08605   -0.73315
 42 O    -0.00225    0.02878    0.01935
 43 Pd   -0.01068   -0.06018   -0.25152
 44 Pd   -0.00156   -0.22275   -0.02077
 45 O    -0.07341   -0.12103    0.44396
 46 O     0.06478   -0.10805    0.44434
 47 O    -0.00749   -0.01172    0.23643
 48 O    -0.00049    0.01970    0.89314
 49 Pd    0.00106    0.01975   -0.16428
 50 Pd   -0.00025   -0.03741    0.35036
 51 O    -1.44863   -0.01399   -0.73603
 52 O     1.44886   -0.01374   -0.73611
 53 O    -0.00013    0.00294   -1.18998
 54 O     0.00102    0.00938    1.09123
 55 Pd   -0.00389    0.01388    0.26607
 56 Pd   -0.00127   -0.00095    0.47046
 57 O    -1.18745    0.01470    0.08660
 58 O     1.18961    0.01029    0.08792
 59 O    -0.00792    0.05206   -0.34548
 60 O     0.00655    0.02959   -0.08659
 61 Pd    0.00120   -0.09253   -0.05799
 62 Pd   -0.00321    0.00711   -0.00848
 63 O    -0.00971   -0.01410   -0.00320
 64 O     0.00556   -0.01644    0.00097
 65 O    -0.00117   -0.02841   -0.05355
 66 O    -0.00017    0.00886   -0.00946
 67 Pd    0.00019    0.01462   -0.12805
 68 Pd    0.00382    0.07857   -0.07957
 69 O    -0.07235   -0.25939    0.42455
 70 O     0.05482   -0.24674    0.43522
 71 O    -0.00133    0.00313    0.12344
 72 N     0.03652    0.19175   -0.07518
 73 N     0.01594    0.08983   -0.05322
 74 O     0.01475   -0.01370   -0.05276
 75 O     0.00803    0.23693   -0.03157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd PdO     O  O             
             O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213308    4.287105   23.294377    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379127    1.346665   24.738534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243243    1.813209   25.769749    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152087    4.969754   24.217922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:44  -4.21   +inf  -359.096171    3      1      
iter:   2  18:57:24  -2.67  -2.47  -366.410252    4      1      
iter:   3  19:02:03  -3.17  -1.60  -359.034686    4      1      
iter:   4  19:06:43  -3.51  -2.44  -358.952592    3      1      
iter:   5  19:11:22  -4.05  -3.09  -358.945240    3      1      
iter:   6  19:16:01  -4.86  -3.35  -358.937009    2      1      
iter:   7  19:20:40  -5.36  -3.81  -358.931011    3      1      
iter:   8  19:25:19  -5.71  -3.83  -358.931218    2      1      
iter:   9  19:29:58  -5.83  -3.94  -358.933689    2      1      
iter:  10  19:34:37  -6.63  -4.20  -358.932204    2      1      
iter:  11  19:39:17  -6.80  -4.43  -358.932475    2      1      
iter:  12  19:43:56  -6.74  -4.52  -358.932700    2      1      
iter:  13  19:48:35  -7.13  -4.44  -358.932214    2      1      
iter:  14  19:53:14  -7.30  -4.56  -358.932119    2      1      
iter:  15  19:57:53  -7.49  -4.64  -358.932351    2      1      

Converged after 15 iterations.

Dipole moment: (-56.799139, -54.984121, 1.319823) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.004177
Potential:     -268.448651
External:        +0.000000
XC:            -175.480048
Entropy (-ST):   -2.234490
Local:          +22.109416
--------------------------
Free energy:   -360.049596
Extrapolated:  -358.932351

Fermi level: -5.75463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80968    0.14095
  0   345     -5.78310    0.12682
  0   346     -5.72441    0.09445
  0   347     -5.70693    0.08510

  1   344     -5.76868    0.23781
  1   345     -5.74388    0.21028
  1   346     -5.72724    0.19197
  1   347     -5.69928    0.16225



Forces in eV/Ang:
  0 O    -0.00005   -0.02816    0.89167
  1 Pd   -0.00024    0.00296   -0.16714
  2 Pd   -0.00012    0.03796    0.34337
  3 O    -1.43852   -0.00115   -0.73635
  4 O     1.43877   -0.00118   -0.73648
  5 O    -0.00047   -0.06187   -1.16147
  6 O     0.00055    0.00199    1.10047
  7 Pd   -0.00438   -0.02905    0.24431
  8 Pd   -0.00228    0.17209    0.65904
  9 O    -1.18832   -0.00015    0.09982
 10 O     1.18858    0.00083    0.09962
 11 O    -0.00689    0.01992   -0.35434
 12 O     0.00063   -0.09671    0.03495
 13 Pd   -0.00390    0.01411   -0.14864
 14 Pd   -0.00225   -0.01450   -0.02646
 15 O    -0.01799    0.00290    0.00302
 16 O     0.00267    0.00661    0.01935
 17 O    -0.01171   -0.03853   -0.20460
 18 O     0.02702   -0.00889    0.02409
 19 Pd    0.00005   -0.01129   -0.08477
 20 Ir   -0.01013   -0.18015   -1.32432
 21 O    -0.17590    0.24271    0.37384
 22 O     0.16998    0.25513    0.37496
 23 O    -0.00096    0.01327    0.15303
 24 O    -0.00001    0.00199    0.87374
 25 Pd    0.00137   -0.00920   -0.17159
 26 Pd    0.00011   -0.00206    0.35092
 27 O    -1.44585    0.01599   -0.73236
 28 O     1.44609    0.01573   -0.73238
 29 O    -0.00243    0.02886   -1.22922
 30 O     0.00021   -0.00503    1.13996
 31 Pd   -0.00340   -0.00543    0.23320
 32 Pd   -0.00768   -0.08477    0.51282
 33 O    -1.19039   -0.00739    0.07406
 34 O     1.19292   -0.00455    0.07425
 35 O    -0.00257   -0.02774   -0.34610
 36 O    -0.00183    0.08007    0.09510
 37 Pd   -0.00009    0.13642   -0.02986
 38 Pd    0.00348    0.00602    0.02438
 39 O     0.00734    0.00394    0.00826
 40 O    -0.01289    0.00435    0.00886
 41 O    -0.01698    0.08578   -0.73169
 42 O    -0.00228    0.02882    0.01971
 43 Pd   -0.01087   -0.06043   -0.25143
 44 Pd   -0.00035   -0.22497   -0.02158
 45 O    -0.07420   -0.12068    0.44556
 46 O     0.06605   -0.10732    0.44733
 47 O    -0.00771   -0.01151    0.23545
 48 O    -0.00049    0.01989    0.89262
 49 Pd    0.00106    0.01978   -0.16457
 50 Pd   -0.00025   -0.03705    0.34898
 51 O    -1.44811   -0.01399   -0.73555
 52 O     1.44833   -0.01375   -0.73563
 53 O    -0.00012    0.00306   -1.18949
 54 O     0.00102    0.00981    1.09067
 55 Pd   -0.00390    0.01381    0.26635
 56 Pd   -0.00126   -0.00038    0.47079
 57 O    -1.18727    0.01465    0.08686
 58 O     1.18943    0.01023    0.08818
 59 O    -0.00789    0.05255   -0.34428
 60 O     0.00652    0.03053   -0.08553
 61 Pd    0.00113   -0.09262   -0.05634
 62 Pd   -0.00316    0.00746   -0.00617
 63 O    -0.00960   -0.01412   -0.00245
 64 O     0.00544   -0.01646    0.00165
 65 O    -0.00124   -0.02831   -0.04910
 66 O    -0.00051    0.00878   -0.00899
 67 Pd    0.00015    0.01449   -0.12812
 68 Pd    0.00377    0.07840   -0.07581
 69 O    -0.07282   -0.25996    0.42440
 70 O     0.05521   -0.24741    0.43524
 71 O    -0.00136    0.00312    0.12256
 72 N     0.04608    0.19042   -0.08848
 73 N     0.01847    0.09657   -0.04358
 74 O     0.01476   -0.01760   -0.06258
 75 O     0.00868    0.25748   -0.00602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214326    4.286884   23.295868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379059    1.348590   24.739732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243394    1.812628   25.771020    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152081    4.971297   24.218917    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:07  -4.35   +inf  -358.979112    3      1      
iter:   2  20:42:48  -3.43  -2.86  -360.326089    3      1      
iter:   3  20:47:29  -3.76  -1.89  -358.949743    3      1      
iter:   4  20:52:09  -4.37  -3.22  -358.950934    3      1      
iter:   5  20:56:50  -5.14  -3.29  -358.936468    3      1      
iter:   6  21:01:30  -5.64  -3.75  -358.937806    2      1      
iter:   7  21:06:10  -6.08  -3.87  -358.934049    2      1      
iter:   8  21:10:50  -6.32  -4.27  -358.932810    2      1      
iter:   9  21:15:29  -6.61  -4.61  -358.932871    2      1      
iter:  10  21:20:09  -6.97  -4.37  -358.933256    2      1      
iter:  11  21:24:50  -7.04  -4.24  -358.932170    2      1      
iter:  12  21:29:30  -7.18  -4.42  -358.932904    2      1      
iter:  13  21:34:10  -7.20  -4.70  -358.932800    2      1      
iter:  14  21:38:50  -7.35  -4.92  -358.932517    2      1      
iter:  15  21:43:30  -7.43  -4.65  -358.932767    2      1      

Converged after 15 iterations.

Dipole moment: (-56.799446, -54.985221, 1.323037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.012543
Potential:     -268.454121
External:        +0.000000
XC:            -175.482470
Entropy (-ST):   -2.234223
Local:          +22.108392
--------------------------
Free energy:   -360.049879
Extrapolated:  -358.932767

Fermi level: -5.75169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80676    0.14096
  0   345     -5.78015    0.12681
  0   346     -5.72138    0.09440
  0   347     -5.70400    0.08511

  1   344     -5.76573    0.23780
  1   345     -5.74095    0.21029
  1   346     -5.72435    0.19203
  1   347     -5.69649    0.16240



Forces in eV/Ang:
  0 O    -0.00006   -0.02820    0.89153
  1 Pd   -0.00025    0.00281   -0.16729
  2 Pd   -0.00012    0.03789    0.34356
  3 O    -1.43856   -0.00125   -0.73725
  4 O     1.43881   -0.00128   -0.73737
  5 O    -0.00046   -0.06189   -1.16195
  6 O     0.00055    0.00189    1.10358
  7 Pd   -0.00438   -0.02931    0.24499
  8 Pd   -0.00227    0.17206    0.65957
  9 O    -1.18828   -0.00038    0.09980
 10 O     1.18854    0.00060    0.09962
 11 O    -0.00693    0.01980   -0.35483
 12 O     0.00064   -0.09706    0.03505
 13 Pd   -0.00386    0.01345   -0.14854
 14 Pd   -0.00226   -0.01468   -0.02693
 15 O    -0.01797    0.00265    0.00327
 16 O     0.00267    0.00636    0.01966
 17 O    -0.01187   -0.03899   -0.20570
 18 O     0.02741   -0.00908    0.02320
 19 Pd    0.00008   -0.01186   -0.08467
 20 Ir   -0.00992   -0.18043   -1.32778
 21 O    -0.17721    0.24222    0.37648
 22 O     0.17123    0.25452    0.37748
 23 O    -0.00095    0.01313    0.15446
 24 O    -0.00002    0.00207    0.87361
 25 Pd    0.00137   -0.00909   -0.17176
 26 Pd    0.00010   -0.00194    0.35118
 27 O    -1.44587    0.01603   -0.73326
 28 O     1.44610    0.01578   -0.73329
 29 O    -0.00243    0.02890   -1.22960
 30 O     0.00022   -0.00485    1.14295
 31 Pd   -0.00340   -0.00531    0.23377
 32 Pd   -0.00768   -0.08446    0.51352
 33 O    -1.19035   -0.00727    0.07408
 34 O     1.19289   -0.00442    0.07428
 35 O    -0.00257   -0.02748   -0.34671
 36 O    -0.00187    0.08000    0.09577
 37 Pd   -0.00007    0.13551   -0.02995
 38 Pd    0.00344    0.00635    0.02384
 39 O     0.00741    0.00407    0.00870
 40 O    -0.01293    0.00451    0.00935
 41 O    -0.01704    0.08578   -0.72898
 42 O    -0.00219    0.02890    0.01890
 43 Pd   -0.01094   -0.05956   -0.25068
 44 Pd    0.00065   -0.22808   -0.01034
 45 O    -0.07562   -0.11901    0.44661
 46 O     0.06781   -0.10522    0.45004
 47 O    -0.00773   -0.01189    0.23740
 48 O    -0.00049    0.01986    0.89257
 49 Pd    0.00106    0.01986   -0.16468
 50 Pd   -0.00025   -0.03709    0.34929
 51 O    -1.44817   -0.01393   -0.73641
 52 O     1.44839   -0.01369   -0.73649
 53 O    -0.00011    0.00303   -1.19031
 54 O     0.00102    0.00970    1.09348
 55 Pd   -0.00390    0.01394    0.26699
 56 Pd   -0.00125   -0.00057    0.47103
 57 O    -1.18731    0.01476    0.08684
 58 O     1.18947    0.01034    0.08816
 59 O    -0.00795    0.05241   -0.34476
 60 O     0.00652    0.03035   -0.08630
 61 Pd    0.00109   -0.09207   -0.05612
 62 Pd   -0.00315    0.00733   -0.00678
 63 O    -0.00964   -0.01405   -0.00256
 64 O     0.00550   -0.01641    0.00162
 65 O    -0.00142   -0.02768   -0.04995
 66 O     0.00004    0.00881   -0.00992
 67 Pd    0.00013    0.01448   -0.12814
 68 Pd    0.00377    0.07781   -0.07828
 69 O    -0.07383   -0.26100    0.42332
 70 O     0.05619   -0.24867    0.43454
 71 O    -0.00141    0.00349    0.12396
 72 N     0.04828    0.22524   -0.04971
 73 N     0.03193    0.06688   -0.11319
 74 O     0.00357    0.01827    0.01401
 75 O     0.01377    0.22840   -0.04498

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215378    4.287071   23.297880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379109    1.350270   24.740283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243444    1.812381   25.773036    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152125    4.972473   24.219441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:09  -4.36   +inf  -358.926284    3      1      
iter:   2  22:24:50  -3.63  -2.95  -359.842101    4      1      
iter:   3  22:29:30  -3.70  -2.09  -359.003869    3      1      
iter:   4  22:34:10  -4.35  -2.63  -358.945052    3      1      
iter:   5  22:38:50  -5.26  -3.32  -358.943206    3      1      
iter:   6  22:43:29  -5.76  -3.62  -358.935330    3      1      
iter:   7  22:48:09  -6.04  -4.07  -358.933347    2      1      
iter:   8  22:52:49  -6.32  -4.43  -358.933502    2      1      
iter:   9  22:57:28  -6.27  -4.58  -358.932986    2      1      
iter:  10  23:02:08  -6.96  -4.45  -358.934167    2      1      
iter:  11  23:06:48  -6.71  -3.93  -358.933131    2      1      
iter:  12  23:11:28  -7.28  -4.87  -358.933165    2      1      
iter:  13  23:16:07  -7.24  -4.93  -358.932945    2      1      
iter:  14  23:20:45  -7.40  -4.83  -358.932996    2      1      

Converged after 14 iterations.

Dipole moment: (-56.799538, -54.982054, 1.322843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.023604
Potential:     -268.469080
External:        +0.000000
XC:            -175.477616
Entropy (-ST):   -2.234410
Local:          +22.107301
--------------------------
Free energy:   -360.050201
Extrapolated:  -358.932996

Fermi level: -5.75203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80706    0.14094
  0   345     -5.78051    0.12682
  0   346     -5.72179    0.09444
  0   347     -5.70452    0.08520

  1   344     -5.76605    0.23777
  1   345     -5.74128    0.21029
  1   346     -5.72463    0.19197
  1   347     -5.69679    0.16235



Forces in eV/Ang:
  0 O    -0.00006   -0.02816    0.89180
  1 Pd   -0.00025    0.00264   -0.16736
  2 Pd   -0.00012    0.03789    0.34385
  3 O    -1.43883   -0.00135   -0.73724
  4 O     1.43908   -0.00138   -0.73737
  5 O    -0.00045   -0.06187   -1.16203
  6 O     0.00055    0.00192    1.10255
  7 Pd   -0.00437   -0.02936    0.24440
  8 Pd   -0.00226    0.17207    0.65936
  9 O    -1.18843   -0.00042    0.09948
 10 O     1.18869    0.00055    0.09930
 11 O    -0.00692    0.01983   -0.35544
 12 O     0.00063   -0.09680    0.03419
 13 Pd   -0.00381    0.01326   -0.14974
 14 Pd   -0.00229   -0.01466   -0.02791
 15 O    -0.01795    0.00272    0.00301
 16 O     0.00265    0.00644    0.01941
 17 O    -0.01190   -0.03854   -0.20656
 18 O     0.02739   -0.00898    0.02348
 19 Pd    0.00017   -0.01167   -0.08521
 20 Ir   -0.00980   -0.18077   -1.32819
 21 O    -0.17675    0.24230    0.37510
 22 O     0.17057    0.25453    0.37621
 23 O    -0.00073    0.01345    0.15415
 24 O    -0.00001    0.00212    0.87394
 25 Pd    0.00137   -0.00898   -0.17180
 26 Pd    0.00010   -0.00181    0.35154
 27 O    -1.44612    0.01614   -0.73325
 28 O     1.44636    0.01588   -0.73328
 29 O    -0.00243    0.02887   -1.22969
 30 O     0.00022   -0.00475    1.14152
 31 Pd   -0.00340   -0.00523    0.23321
 32 Pd   -0.00769   -0.08435    0.51302
 33 O    -1.19051   -0.00721    0.07376
 34 O     1.19305   -0.00436    0.07396
 35 O    -0.00257   -0.02739   -0.34731
 36 O    -0.00188    0.08005    0.09491
 37 Pd   -0.00008    0.13580   -0.03122
 38 Pd    0.00343    0.00640    0.02271
 39 O     0.00743    0.00401    0.00822
 40 O    -0.01294    0.00447    0.00886
 41 O    -0.01720    0.08559   -0.73032
 42 O    -0.00222    0.02880    0.01910
 43 Pd   -0.01112   -0.05956   -0.25124
 44 Pd    0.00216   -0.23147   -0.01423
 45 O    -0.07685   -0.11768    0.44729
 46 O     0.06954   -0.10344    0.45244
 47 O    -0.00800   -0.01189    0.23705
 48 O    -0.00049    0.01977    0.89290
 49 Pd    0.00105    0.01992   -0.16467
 50 Pd   -0.00025   -0.03723    0.34964
 51 O    -1.44848   -0.01394   -0.73634
 52 O     1.44870   -0.01369   -0.73642
 53 O    -0.00011    0.00303   -1.19050
 54 O     0.00102    0.00957    1.09206
 55 Pd   -0.00390    0.01392    0.26635
 56 Pd   -0.00124   -0.00070    0.47075
 57 O    -1.18748    0.01476    0.08650
 58 O     1.18963    0.01033    0.08782
 59 O    -0.00793    0.05230   -0.34543
 60 O     0.00651    0.03005   -0.08710
 61 Pd    0.00104   -0.09215   -0.05745
 62 Pd   -0.00316    0.00726   -0.00781
 63 O    -0.00974   -0.01405   -0.00310
 64 O     0.00559   -0.01642    0.00110
 65 O    -0.00130   -0.02804   -0.05229
 66 O    -0.00002    0.00881   -0.00975
 67 Pd    0.00007    0.01446   -0.12876
 68 Pd    0.00367    0.07841   -0.07994
 69 O    -0.07358   -0.26123    0.42423
 70 O     0.05589   -0.24897    0.43568
 71 O    -0.00137    0.00326    0.12388
 72 N     0.05408    0.22737   -0.06709
 73 N     0.03559    0.06974   -0.09564
 74 O     0.00606    0.00688    0.00102
 75 O     0.01553    0.23660   -0.02913

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.216513    4.287319   23.299875    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379193    1.352055   24.741077    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243519    1.812010   25.774994    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152193    4.973629   24.220086    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:42  -4.36   +inf  -358.959166    3      1      
iter:   2  00:12:22  -3.57  -2.93  -359.886942    3      1      
iter:   3  00:17:02  -4.16  -1.97  -358.983953    3      1      
iter:   4  00:21:41  -4.06  -2.64  -358.934784    3      1      
iter:   5  00:26:21  -4.87  -3.96  -358.936892    3      1      
iter:   6  00:30:59  -5.53  -3.96  -358.934181    2      1      
iter:   7  00:35:38  -5.98  -4.22  -358.934487    2      1      
iter:   8  00:40:17  -6.19  -4.42  -358.933869    2      1      
iter:   9  00:44:56  -6.55  -4.61  -358.933659    2      1      
iter:  10  00:49:35  -6.94  -4.62  -358.933230    2      1      
iter:  11  00:54:14  -7.21  -4.44  -358.933589    2      1      
iter:  12  00:58:53  -7.46  -4.82  -358.933263    2      1      

Converged after 12 iterations.

Dipole moment: (-56.799370, -54.979128, 1.323518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +64.055827
Potential:     -268.499919
External:        +0.000000
XC:            -175.481018
Entropy (-ST):   -2.234474
Local:          +22.109084
--------------------------
Free energy:   -360.050500
Extrapolated:  -358.933263

Fermi level: -5.75119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80631    0.14098
  0   345     -5.77964    0.12681
  0   346     -5.72086    0.09439
  0   347     -5.70368    0.08520

  1   344     -5.76511    0.23766
  1   345     -5.74047    0.21032
  1   346     -5.72386    0.19204
  1   347     -5.69601    0.16242



Forces in eV/Ang:
  0 O    -0.00006   -0.02809    0.89192
  1 Pd   -0.00026    0.00331   -0.16641
  2 Pd   -0.00011    0.03805    0.34455
  3 O    -1.43851   -0.00091   -0.73658
  4 O     1.43876   -0.00094   -0.73671
  5 O    -0.00046   -0.06186   -1.16158
  6 O     0.00055    0.00207    1.10290
  7 Pd   -0.00438   -0.02882    0.24540
  8 Pd   -0.00225    0.17225    0.66004
  9 O    -1.18839    0.00011    0.10046
 10 O     1.18865    0.00108    0.10029
 11 O    -0.00691    0.02000   -0.35459
 12 O     0.00065   -0.09684    0.03511
 13 Pd   -0.00379    0.01362   -0.14900
 14 Pd   -0.00229   -0.01453   -0.02786
 15 O    -0.01795    0.00304    0.00341
 16 O     0.00265    0.00676    0.01978
 17 O    -0.01188   -0.03848   -0.20567
 18 O     0.02738   -0.00899    0.02361
 19 Pd    0.00017   -0.01134   -0.08527
 20 Ir   -0.00958   -0.18120   -1.33005
 21 O    -0.17707    0.24273    0.37514
 22 O     0.17076    0.25485    0.37610
 23 O    -0.00072    0.01339    0.15354
 24 O    -0.00001    0.00187    0.87382
 25 Pd    0.00136   -0.00945   -0.17080
 26 Pd    0.00010   -0.00235    0.35205
 27 O    -1.44585    0.01583   -0.73251
 28 O     1.44609    0.01557   -0.73254
 29 O    -0.00242    0.02885   -1.22887
 30 O     0.00022   -0.00530    1.14280
 31 Pd   -0.00340   -0.00560    0.23417
 32 Pd   -0.00770   -0.08508    0.51365
 33 O    -1.19051   -0.00760    0.07471
 34 O     1.19305   -0.00476    0.07491
 35 O    -0.00257   -0.02797   -0.34636
 36 O    -0.00188    0.07941    0.09625
 37 Pd   -0.00009    0.13538   -0.03068
 38 Pd    0.00342    0.00603    0.02290
 39 O     0.00742    0.00376    0.00875
 40 O    -0.01293    0.00423    0.00930
 41 O    -0.01732    0.08501   -0.72857
 42 O    -0.00224    0.02870    0.01925
 43 Pd   -0.01131   -0.05974   -0.25154
 44 Pd    0.00375   -0.23316   -0.01383
 45 O    -0.07788   -0.11656    0.44810
 46 O     0.07112   -0.10179    0.45503
 47 O    -0.00827   -0.01174    0.23732
 48 O    -0.00049    0.01996    0.89268
 49 Pd    0.00105    0.01972   -0.16384
 50 Pd   -0.00025   -0.03685    0.35006
 51 O    -1.44804   -0.01409   -0.73590
 52 O     1.44827   -0.01385   -0.73598
 53 O    -0.00011    0.00308   -1.18976
 54 O     0.00102    0.00999    1.09371
 55 Pd   -0.00390    0.01374    0.26753
 56 Pd   -0.00123   -0.00021    0.47175
 57 O    -1.18739    0.01461    0.08755
 58 O     1.18954    0.01018    0.08886
 59 O    -0.00792    0.05272   -0.34442
 60 O     0.00649    0.03059   -0.08619
 61 Pd    0.00098   -0.09210   -0.05663
 62 Pd   -0.00315    0.00747   -0.00751
 63 O    -0.00969   -0.01411   -0.00234
 64 O     0.00555   -0.01648    0.00181
 65 O    -0.00137   -0.02771   -0.05090
 66 O    -0.00009    0.00893   -0.00953
 67 Pd    0.00000    0.01443   -0.12924
 68 Pd    0.00362    0.07852   -0.07999
 69 O    -0.07387   -0.26207    0.42480
 70 O     0.05614   -0.24993    0.43645
 71 O    -0.00140    0.00318    0.12356
 72 N     0.05866    0.20413   -0.10748
 73 N     0.04005    0.08020   -0.07111
 74 O     0.01015   -0.00825   -0.01820
 75 O     0.01710    0.25307    0.00009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.217730    4.287245   23.301407    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379344    1.353991   24.742087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243638    1.811477   25.776881    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152274    4.975011   24.221172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:50:16  -4.35   +inf  -358.953986    3      1      
iter:   2  01:54:56  -4.13  -3.24  -359.062117    3      1      
iter:   3  01:59:37  -4.31  -2.33  -358.951500    3      1      
iter:   4  02:04:17  -5.01  -3.04  -358.938811    3      1      
iter:   5  02:08:58  -5.42  -3.59  -358.942281    2      1      
iter:   6  02:13:38  -6.02  -3.53  -358.935153    3      1      
iter:   7  02:18:18  -6.29  -4.28  -358.934572    2      1      
iter:   8  02:22:57  -6.51  -4.49  -358.933904    2      1      
iter:   9  02:27:37  -6.76  -4.77  -358.933822    2      1      
iter:  10  02:32:16  -7.11  -4.53  -358.933299    2      1      
iter:  11  02:36:56  -7.31  -4.10  -358.934382    2      1      
iter:  12  02:41:36  -7.15  -4.52  -358.933709    2      1      
iter:  13  02:46:16  -7.55  -5.08  -358.933673    2      1      

Converged after 13 iterations.

Dipole moment: (-56.799340, -54.978170, 1.324157) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.956924
Potential:     -268.415914
External:        +0.000000
XC:            -175.462029
Entropy (-ST):   -2.234312
Local:          +22.104501
--------------------------
Free energy:   -360.050829
Extrapolated:  -358.933673

Fermi level: -5.75079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80587    0.14096
  0   345     -5.77926    0.12682
  0   346     -5.72051    0.09442
  0   347     -5.70343    0.08528

  1   344     -5.76473    0.23768
  1   345     -5.74007    0.21032
  1   346     -5.72342    0.19200
  1   347     -5.69562    0.16243



Forces in eV/Ang:
  0 O    -0.00006   -0.02813    0.89191
  1 Pd   -0.00026    0.00298   -0.16679
  2 Pd   -0.00011    0.03797    0.34463
  3 O    -1.43886   -0.00115   -0.73709
  4 O     1.43911   -0.00118   -0.73722
  5 O    -0.00044   -0.06189   -1.16203
  6 O     0.00055    0.00198    1.10279
  7 Pd   -0.00437   -0.02908    0.24468
  8 Pd   -0.00224    0.17223    0.65962
  9 O    -1.18832   -0.00020    0.09970
 10 O     1.18859    0.00077    0.09954
 11 O    -0.00692    0.01987   -0.35543
 12 O     0.00062   -0.09669    0.03432
 13 Pd   -0.00374    0.01333   -0.14995
 14 Pd   -0.00230   -0.01460   -0.02841
 15 O    -0.01787    0.00290    0.00290
 16 O     0.00257    0.00662    0.01931
 17 O    -0.01197   -0.03825   -0.20632
 18 O     0.02746   -0.00910    0.02340
 19 Pd    0.00020   -0.01120   -0.08539
 20 Ir   -0.00940   -0.18150   -1.33080
 21 O    -0.17730    0.24286    0.37534
 22 O     0.17088    0.25489    0.37628
 23 O    -0.00064    0.01353    0.15404
 24 O    -0.00002    0.00201    0.87392
 25 Pd    0.00136   -0.00924   -0.17116
 26 Pd    0.00010   -0.00209    0.35219
 27 O    -1.44619    0.01599   -0.73307
 28 O     1.44642    0.01573   -0.73310
 29 O    -0.00242    0.02890   -1.22931
 30 O     0.00023   -0.00501    1.14226
 31 Pd   -0.00340   -0.00544    0.23345
 32 Pd   -0.00770   -0.08474    0.51319
 33 O    -1.19046   -0.00739    0.07399
 34 O     1.19300   -0.00454    0.07419
 35 O    -0.00257   -0.02765   -0.34726
 36 O    -0.00192    0.07970    0.09551
 37 Pd   -0.00008    0.13491   -0.03178
 38 Pd    0.00340    0.00616    0.02226
 39 O     0.00759    0.00380    0.00821
 40 O    -0.01307    0.00431    0.00878
 41 O    -0.01740    0.08529   -0.72822
 42 O    -0.00223    0.02874    0.01900
 43 Pd   -0.01142   -0.05946   -0.25071
 44 Pd    0.00485   -0.23630   -0.00404
 45 O    -0.07852   -0.11613    0.44791
 46 O     0.07216   -0.10094    0.45671
 47 O    -0.00827   -0.01187    0.23857
 48 O    -0.00049    0.01984    0.89284
 49 Pd    0.00105    0.01985   -0.16419
 50 Pd   -0.00025   -0.03703    0.35026
 51 O    -1.44845   -0.01399   -0.73630
 52 O     1.44867   -0.01375   -0.73638
 53 O    -0.00010    0.00302   -1.19038
 54 O     0.00102    0.00979    1.09295
 55 Pd   -0.00390    0.01383    0.26664
 56 Pd   -0.00122   -0.00048    0.47112
 57 O    -1.18736    0.01472    0.08676
 58 O     1.18951    0.01028    0.08807
 59 O    -0.00794    0.05253   -0.34541
 60 O     0.00647    0.03025   -0.08715
 61 Pd    0.00093   -0.09166   -0.05781
 62 Pd   -0.00315    0.00743   -0.00816
 63 O    -0.00961   -0.01404   -0.00319
 64 O     0.00546   -0.01644    0.00101
 65 O    -0.00131   -0.02801   -0.05285
 66 O     0.00000    0.00898   -0.00994
 67 Pd   -0.00001    0.01424   -0.12857
 68 Pd    0.00357    0.07852   -0.08003
 69 O    -0.07427   -0.26234    0.42528
 70 O     0.05650   -0.25044    0.43736
 71 O    -0.00141    0.00318    0.12424
 72 N     0.05521    0.21473   -0.10756
 73 N     0.04547    0.08549   -0.06592
 74 O     0.01036   -0.00911   -0.01127
 75 O     0.01989    0.23457   -0.01352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218930    4.287307   23.303005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379545    1.356055   24.743193    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243772    1.810917   25.778843    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152386    4.976174   24.222069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:34  -4.33   +inf  -358.980331    3      1      
iter:   2  03:30:13  -3.39  -2.84  -360.453740    4      1      
iter:   3  03:34:52  -3.86  -1.88  -358.949216    3      1      
iter:   4  03:39:31  -4.15  -2.85  -358.942474    2      1      
iter:   5  03:44:10  -4.93  -3.36  -358.941667    3      1      
iter:   6  03:48:50  -5.63  -3.75  -358.937263    2      1      
iter:   7  03:53:29  -5.92  -4.05  -358.935671    2      1      
iter:   8  03:58:14  -6.22  -4.20  -358.934434    2      1      
iter:   9  04:02:54  -6.45  -4.76  -358.934076    2      1      
iter:  10  04:07:33  -7.13  -4.79  -358.934417    2      1      
iter:  11  04:12:12  -7.10  -4.66  -358.934216    2      1      
iter:  12  04:16:50  -7.56  -4.93  -358.933991    2      1      

Converged after 12 iterations.

Dipole moment: (-56.798925, -54.977159, 1.325547) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.966550
Potential:     -268.428667
External:        +0.000000
XC:            -175.462085
Entropy (-ST):   -2.234254
Local:          +22.107338
--------------------------
Free energy:   -360.051118
Extrapolated:  -358.933991

Fermi level: -5.74937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80448    0.14098
  0   345     -5.77781    0.12681
  0   346     -5.71897    0.09435
  0   347     -5.70199    0.08527

  1   344     -5.76323    0.23760
  1   345     -5.73867    0.21035
  1   346     -5.72206    0.19207
  1   347     -5.69426    0.16250



Forces in eV/Ang:
  0 O    -0.00006   -0.02812    0.89174
  1 Pd   -0.00027    0.00294   -0.16635
  2 Pd   -0.00011    0.03798    0.34461
  3 O    -1.43832   -0.00113   -0.73646
  4 O     1.43857   -0.00116   -0.73658
  5 O    -0.00045   -0.06189   -1.16171
  6 O     0.00055    0.00199    1.10279
  7 Pd   -0.00438   -0.02909    0.24507
  8 Pd   -0.00223    0.17222    0.66007
  9 O    -1.18821   -0.00018    0.09998
 10 O     1.18848    0.00079    0.09983
 11 O    -0.00690    0.01989   -0.35495
 12 O     0.00063   -0.09680    0.03508
 13 Pd   -0.00371    0.01316   -0.14906
 14 Pd   -0.00229   -0.01463   -0.02776
 15 O    -0.01790    0.00287    0.00339
 16 O     0.00261    0.00660    0.01978
 17 O    -0.01196   -0.03834   -0.20522
 18 O     0.02740   -0.00910    0.02347
 19 Pd    0.00021   -0.01136   -0.08541
 20 Ir   -0.00921   -0.18136   -1.33242
 21 O    -0.17725    0.24292    0.37529
 22 O     0.17072    0.25487    0.37614
 23 O    -0.00067    0.01333    0.15338
 24 O    -0.00001    0.00200    0.87372
 25 Pd    0.00136   -0.00922   -0.17076
 26 Pd    0.00010   -0.00207    0.35221
 27 O    -1.44565    0.01600   -0.73243
 28 O     1.44588    0.01574   -0.73245
 29 O    -0.00241    0.02888   -1.22885
 30 O     0.00023   -0.00504    1.14234
 31 Pd   -0.00340   -0.00540    0.23384
 32 Pd   -0.00770   -0.08472    0.51348
 33 O    -1.19036   -0.00740    0.07426
 34 O     1.19290   -0.00454    0.07447
 35 O    -0.00256   -0.02765   -0.34674
 36 O    -0.00188    0.07968    0.09634
 37 Pd   -0.00009    0.13470   -0.03103
 38 Pd    0.00339    0.00626    0.02288
 39 O     0.00758    0.00381    0.00892
 40 O    -0.01306    0.00433    0.00942
 41 O    -0.01735    0.08519   -0.72606
 42 O    -0.00222    0.02870    0.01932
 43 Pd   -0.01161   -0.05914   -0.25106
 44 Pd    0.00636   -0.23850   -0.00420
 45 O    -0.07936   -0.11517    0.44855
 46 O     0.07343   -0.09963    0.45881
 47 O    -0.00855   -0.01166    0.23725
 48 O    -0.00049    0.01984    0.89262
 49 Pd    0.00104    0.01985   -0.16369
 50 Pd   -0.00024   -0.03704    0.35029
 51 O    -1.44791   -0.01402   -0.73566
 52 O     1.44813   -0.01378   -0.73574
 53 O    -0.00010    0.00305   -1.18995
 54 O     0.00102    0.00982    1.09301
 55 Pd   -0.00391    0.01382    0.26704
 56 Pd   -0.00121   -0.00052    0.47162
 57 O    -1.18726    0.01470    0.08712
 58 O     1.18942    0.01026    0.08843
 59 O    -0.00791    0.05251   -0.34482
 60 O     0.00643    0.03054   -0.08647
 61 Pd    0.00085   -0.09140   -0.05675
 62 Pd   -0.00312    0.00734   -0.00747
 63 O    -0.00961   -0.01402   -0.00230
 64 O     0.00545   -0.01641    0.00186
 65 O    -0.00148   -0.02779   -0.05014
 66 O    -0.00013    0.00900   -0.00950
 67 Pd   -0.00009    0.01421   -0.12931
 68 Pd    0.00352    0.07804   -0.07977
 69 O    -0.07422   -0.26280    0.42515
 70 O     0.05643   -0.25106    0.43733
 71 O    -0.00143    0.00313    0.12342
 72 N     0.04936    0.23854   -0.08486
 73 N     0.05373    0.07439   -0.08930
 74 O     0.00923   -0.00507    0.01567
 75 O     0.02403    0.20348   -0.04545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220111    4.287658   23.304930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379877    1.358227   24.744130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243899    1.810350   25.781312    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152558    4.977017   24.222749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:07  -4.26   +inf  -358.958319    3      1      
iter:   2  05:20:48  -3.93  -3.11  -359.141906    3      1      
iter:   3  05:25:28  -4.29  -2.25  -358.934612    3      1      
iter:   4  05:30:10  -4.70  -3.14  -358.935154    3      1      
iter:   5  05:34:51  -5.09  -3.20  -358.936966    2      1      
iter:   6  05:39:33  -5.84  -3.99  -358.934803    2      1      
iter:   7  05:44:15  -6.07  -4.48  -358.935048    2      1      
iter:   8  05:48:56  -6.32  -4.43  -358.934969    2      1      
iter:   9  05:53:37  -6.75  -4.63  -358.934497    2      1      
iter:  10  05:58:18  -6.98  -4.43  -358.934449    2      1      
iter:  11  06:02:58  -7.66  -4.70  -358.934702    2      1      

Converged after 11 iterations.

Dipole moment: (-56.799192, -54.973861, 1.325912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.974417
Potential:     -268.438452
External:        +0.000000
XC:            -175.462920
Entropy (-ST):   -2.233371
Local:          +22.108938
--------------------------
Free energy:   -360.051388
Extrapolated:  -358.934702

Fermi level: -5.74905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80427    0.14103
  0   345     -5.77757    0.12685
  0   346     -5.71877    0.09441
  0   347     -5.70168    0.08527

  1   344     -5.76308    0.23778
  1   345     -5.73840    0.21040
  1   346     -5.72182    0.19215
  1   347     -5.69409    0.16264



Forces in eV/Ang:
  0 O    -0.00006   -0.02811    0.89142
  1 Pd   -0.00027    0.00301   -0.16698
  2 Pd   -0.00011    0.03799    0.34408
  3 O    -1.43869   -0.00109   -0.73754
  4 O     1.43893   -0.00112   -0.73767
  5 O    -0.00042   -0.06190   -1.16233
  6 O     0.00056    0.00202    1.10536
  7 Pd   -0.00438   -0.02901    0.24567
  8 Pd   -0.00222    0.17223    0.66038
  9 O    -1.18830   -0.00012    0.10006
 10 O     1.18858    0.00085    0.09991
 11 O    -0.00694    0.01989   -0.35485
 12 O     0.00060   -0.09662    0.03490
 13 Pd   -0.00368    0.01345   -0.14879
 14 Pd   -0.00229   -0.01457   -0.02732
 15 O    -0.01771    0.00296    0.00354
 16 O     0.00243    0.00670    0.01998
 17 O    -0.01214   -0.03817   -0.20346
 18 O     0.02769   -0.00903    0.02376
 19 Pd    0.00029   -0.01124   -0.08389
 20 Ir   -0.00897   -0.18206   -1.33275
 21 O    -0.17841    0.24293    0.37756
 22 O     0.17172    0.25474    0.37840
 23 O    -0.00052    0.01347    0.15381
 24 O    -0.00002    0.00198    0.87345
 25 Pd    0.00135   -0.00932   -0.17140
 26 Pd    0.00010   -0.00214    0.35164
 27 O    -1.44602    0.01595   -0.73352
 28 O     1.44625    0.01569   -0.73355
 29 O    -0.00242    0.02885   -1.22982
 30 O     0.00023   -0.00508    1.14490
 31 Pd   -0.00340   -0.00546    0.23442
 32 Pd   -0.00771   -0.08484    0.51367
 33 O    -1.19051   -0.00745    0.07434
 34 O     1.19305   -0.00459    0.07456
 35 O    -0.00256   -0.02774   -0.34673
 36 O    -0.00191    0.07957    0.09650
 37 Pd   -0.00011    0.13460   -0.03055
 38 Pd    0.00337    0.00614    0.02328
 39 O     0.00765    0.00370    0.00893
 40 O    -0.01312    0.00426    0.00945
 41 O    -0.01753    0.08445   -0.72502
 42 O    -0.00222    0.02888    0.01927
 43 Pd   -0.01179   -0.05922   -0.25040
 44 Pd    0.00802   -0.23944   -0.00923
 45 O    -0.08107   -0.11388    0.45130
 46 O     0.07573   -0.09791    0.46342
 47 O    -0.00890   -0.01204    0.23780
 48 O    -0.00049    0.01986    0.89232
 49 Pd    0.00104    0.01989   -0.16438
 50 Pd   -0.00024   -0.03699    0.34971
 51 O    -1.44827   -0.01401   -0.73683
 52 O     1.44849   -0.01378   -0.73691
 53 O    -0.00008    0.00310   -1.19083
 54 O     0.00102    0.00980    1.09560
 55 Pd   -0.00391    0.01379    0.26764
 56 Pd   -0.00120   -0.00045    0.47193
 57 O    -1.18741    0.01468    0.08713
 58 O     1.18957    0.01024    0.08845
 59 O    -0.00797    0.05261   -0.34481
 60 O     0.00643    0.03014   -0.08686
 61 Pd    0.00080   -0.09147   -0.05639
 62 Pd   -0.00310    0.00738   -0.00706
 63 O    -0.00961   -0.01403   -0.00260
 64 O     0.00546   -0.01644    0.00162
 65 O    -0.00140   -0.02765   -0.05025
 66 O     0.00021    0.00878   -0.00968
 67 Pd   -0.00015    0.01420   -0.12954
 68 Pd    0.00345    0.07852   -0.08065
 69 O    -0.07526   -0.26339    0.42423
 70 O     0.05740   -0.25167    0.43669
 71 O    -0.00145    0.00345    0.12416
 72 N     0.04520    0.22324   -0.11074
 73 N     0.05830    0.05689   -0.08924
 74 O     0.01652   -0.02512    0.00043
 75 O     0.02590    0.20414   -0.03258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O     O            
             O    Pd Pd            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.221354    4.287790   23.306758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380371    1.360524   24.745150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244134    1.809395   25.784095    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152784    4.977952   24.223961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:59:28  -4.10   +inf  -358.969484    3      1      
iter:   2  07:04:11  -2.81  -2.52  -363.971817    4      1      
iter:   3  07:08:52  -2.94  -1.75  -359.363225    3      1      
iter:   4  07:13:33  -3.46  -2.29  -359.178657    4      1      
iter:   5  07:18:14  -3.98  -2.43  -359.006644    3      1      
iter:   6  07:22:55  -4.56  -2.99  -358.959092    3      1      
iter:   7  07:27:35  -4.75  -3.33  -358.928763    3      1      
iter:   8  07:32:17  -5.37  -3.40  -358.935309    3      1      
iter:   9  07:36:59  -5.91  -4.24  -358.934437    2      1      
iter:  10  07:41:40  -6.27  -4.52  -358.935847    2      1      
iter:  11  07:46:22  -6.41  -4.07  -358.935337    2      1      
iter:  12  07:51:03  -6.75  -4.40  -358.934540    2      1      
iter:  13  07:55:45  -6.86  -4.50  -358.934637    2      1      
iter:  14  08:00:28  -7.11  -4.77  -358.934701    2      1      
iter:  15  08:05:09  -7.37  -4.87  -358.934640    2      1      
iter:  16  08:09:51  -7.47  -4.98  -358.934238    2      1      

Converged after 16 iterations.

Dipole moment: (-56.798839, -54.971285, 1.326228) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.847818
Potential:     -268.327919
External:        +0.000000
XC:            -175.441289
Entropy (-ST):   -2.234705
Local:          +22.104504
--------------------------
Free energy:   -360.051590
Extrapolated:  -358.934238

Fermi level: -5.74965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80460    0.14089
  0   345     -5.77814    0.12683
  0   346     -5.71950    0.09449
  0   347     -5.70276    0.08553

  1   344     -5.76350    0.23759
  1   345     -5.73891    0.21031
  1   346     -5.72210    0.19181
  1   347     -5.69435    0.16230



Forces in eV/Ang:
  0 O    -0.00006   -0.02806    0.89215
  1 Pd   -0.00028    0.00291   -0.16659
  2 Pd   -0.00011    0.03795    0.34417
  3 O    -1.43915   -0.00115   -0.73671
  4 O     1.43939   -0.00118   -0.73682
  5 O    -0.00042   -0.06188   -1.16156
  6 O     0.00055    0.00199    1.09810
  7 Pd   -0.00437   -0.02909    0.24253
  8 Pd   -0.00220    0.17224    0.65825
  9 O    -1.18851   -0.00020    0.09917
 10 O     1.18879    0.00076    0.09903
 11 O    -0.00688    0.01987   -0.35626
 12 O     0.00051   -0.09608    0.03314
 13 Pd   -0.00358    0.01259   -0.15228
 14 Pd   -0.00235   -0.01466   -0.03012
 15 O    -0.01777    0.00284    0.00241
 16 O     0.00247    0.00658    0.01888
 17 O    -0.01218   -0.03721   -0.20837
 18 O     0.02733   -0.00896    0.02402
 19 Pd    0.00027   -0.01044   -0.08578
 20 Ir   -0.00893   -0.18287   -1.33197
 21 O    -0.17645    0.24356    0.37411
 22 O     0.16970    0.25538    0.37507
 23 O    -0.00041    0.01368    0.15400
 24 O    -0.00001    0.00200    0.87413
 25 Pd    0.00135   -0.00929   -0.17097
 26 Pd    0.00010   -0.00205    0.35178
 27 O    -1.44646    0.01597   -0.73270
 28 O     1.44669    0.01571   -0.73272
 29 O    -0.00240    0.02886   -1.22862
 30 O     0.00023   -0.00502    1.13761
 31 Pd   -0.00340   -0.00539    0.23132
 32 Pd   -0.00772   -0.08469    0.51131
 33 O    -1.19067   -0.00738    0.07346
 34 O     1.19321   -0.00453    0.07367
 35 O    -0.00255   -0.02760   -0.34787
 36 O    -0.00189    0.08023    0.09385
 37 Pd   -0.00009    0.13482   -0.03435
 38 Pd    0.00336    0.00626    0.02048
 39 O     0.00783    0.00383    0.00755
 40 O    -0.01326    0.00442    0.00812
 41 O    -0.01720    0.08493   -0.72869
 42 O    -0.00228    0.02865    0.01927
 43 Pd   -0.01184   -0.05972   -0.25107
 44 Pd    0.00848   -0.24293   -0.00036
 45 O    -0.08011   -0.11473    0.44803
 46 O     0.07494   -0.09867    0.46134
 47 O    -0.00853   -0.01184    0.23953
 48 O    -0.00049    0.01980    0.89305
 49 Pd    0.00104    0.01994   -0.16391
 50 Pd   -0.00024   -0.03705    0.34987
 51 O    -1.44872   -0.01397   -0.73591
 52 O     1.44895   -0.01373   -0.73598
 53 O    -0.00007    0.00304   -1.18988
 54 O     0.00100    0.00980    1.08825
 55 Pd   -0.00391    0.01380    0.26453
 56 Pd   -0.00119   -0.00058    0.46974
 57 O    -1.18755    0.01472    0.08628
 58 O     1.18970    0.01027    0.08759
 59 O    -0.00789    0.05248   -0.34622
 60 O     0.00631    0.02945   -0.08815
 61 Pd    0.00077   -0.09078   -0.05989
 62 Pd   -0.00316    0.00735   -0.00971
 63 O    -0.00959   -0.01399   -0.00367
 64 O     0.00540   -0.01643    0.00058
 65 O    -0.00115   -0.02876   -0.05664
 66 O    -0.00025    0.00894   -0.00964
 67 Pd   -0.00023    0.01421   -0.12921
 68 Pd    0.00340    0.07896   -0.08071
 69 O    -0.07350   -0.26236    0.42803
 70 O     0.05575   -0.25110    0.44080
 71 O    -0.00143    0.00305    0.12482
 72 N     0.03061    0.22107   -0.15244
 73 N     0.04089    0.09264   -0.03155
 74 O     0.01677   -0.02978   -0.01330
 75 O     0.01975    0.21493   -0.01258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.222480    4.288102   23.308426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380723    1.363760   24.747052    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244371    1.808292   25.787382    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152958    4.978988   24.225658    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:08  -3.69   +inf  -359.486106    3      1      
iter:   2  08:42:50  -2.09  -2.19  -383.155470    37     1      
iter:   3  08:47:32  -2.61  -1.37  -359.491517    36     1      
iter:   4  08:52:13  -3.22  -2.09  -359.339927    4      1      
iter:   5  08:56:55  -3.21  -2.25  -358.974843    3      1      
iter:   6  09:01:35  -3.97  -3.01  -358.971990    3      1      
iter:   7  09:06:16  -4.55  -3.11  -358.938829    3      1      
iter:   8  09:10:57  -4.97  -3.38  -358.933585    2      1      
iter:   9  09:15:37  -5.45  -3.64  -358.933163    2      1      
iter:  10  09:20:17  -5.21  -3.60  -358.950771    2      1      
iter:  11  09:24:58  -5.36  -3.06  -358.935343    2      1      
iter:  12  09:29:38  -5.95  -4.10  -358.935395    2      1      
iter:  13  09:34:19  -6.39  -4.13  -358.934230    2      1      
iter:  14  09:38:59  -6.41  -4.08  -358.934786    2      1      
iter:  15  09:43:40  -6.36  -4.01  -358.934650    2      1      
iter:  16  09:48:20  -6.75  -4.22  -358.934348    2      1      
iter:  17  09:53:02  -6.91  -4.23  -358.934992    2      1      
iter:  18  09:57:43  -7.11  -4.70  -358.934818    2      1      
iter:  19  10:02:25  -7.44  -4.71  -358.934923    2      1      

Converged after 19 iterations.

Dipole moment: (-56.798569, -54.970164, 1.327325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.673715
Potential:     -268.178425
External:        +0.000000
XC:            -175.418362
Entropy (-ST):   -2.233776
Local:          +22.105038
--------------------------
Free energy:   -360.051811
Extrapolated:  -358.934923

Fermi level: -5.74829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80346    0.14100
  0   345     -5.77680    0.12684
  0   346     -5.71799    0.09440
  0   347     -5.70115    0.08540

  1   344     -5.76220    0.23765
  1   345     -5.73761    0.21036
  1   346     -5.72097    0.19205
  1   347     -5.69332    0.16264



Forces in eV/Ang:
  0 O    -0.00005   -0.02809    0.89155
  1 Pd   -0.00028    0.00296   -0.16670
  2 Pd   -0.00011    0.03799    0.34258
  3 O    -1.43875   -0.00111   -0.73848
  4 O     1.43899   -0.00114   -0.73859
  5 O    -0.00042   -0.06184   -1.16277
  6 O     0.00056    0.00204    1.10545
  7 Pd   -0.00438   -0.02900    0.24448
  8 Pd   -0.00218    0.17234    0.65994
  9 O    -1.18848   -0.00015    0.09944
 10 O     1.18876    0.00081    0.09930
 11 O    -0.00699    0.01988   -0.35473
 12 O     0.00064   -0.09692    0.03349
 13 Pd   -0.00360    0.01351   -0.15022
 14 Pd   -0.00231   -0.01451   -0.02806
 15 O    -0.01742    0.00288    0.00275
 16 O     0.00215    0.00663    0.01917
 17 O    -0.01253   -0.03703   -0.20538
 18 O     0.02788   -0.00915    0.02396
 19 Pd    0.00038   -0.01078   -0.08368
 20 Ir   -0.00877   -0.18208   -1.33365
 21 O    -0.17803    0.24324    0.37992
 22 O     0.17121    0.25489    0.38069
 23 O    -0.00043    0.01411    0.15517
 24 O    -0.00002    0.00200    0.87354
 25 Pd    0.00134   -0.00932   -0.17111
 26 Pd    0.00010   -0.00212    0.35013
 27 O    -1.44606    0.01595   -0.73443
 28 O     1.44630    0.01569   -0.73446
 29 O    -0.00243    0.02890   -1.22989
 30 O     0.00025   -0.00503    1.14499
 31 Pd   -0.00341   -0.00545    0.23330
 32 Pd   -0.00772   -0.08490    0.51289
 33 O    -1.19077   -0.00747    0.07381
 34 O     1.19331   -0.00461    0.07402
 35 O    -0.00256   -0.02767   -0.34663
 36 O    -0.00185    0.07939    0.09561
 37 Pd   -0.00010    0.13413   -0.03228
 38 Pd    0.00336    0.00609    0.02264
 39 O     0.00813    0.00362    0.00799
 40 O    -0.01355    0.00422    0.00856
 41 O    -0.01732    0.08385   -0.72609
 42 O    -0.00220    0.02912    0.01824
 43 Pd   -0.01196   -0.05882   -0.24914
 44 Pd    0.00949   -0.24335    0.00533
 45 O    -0.08199   -0.11319    0.45204
 46 O     0.07724   -0.09709    0.46672
 47 O    -0.00871   -0.01309    0.24062
 48 O    -0.00049    0.01983    0.89238
 49 Pd    0.00103    0.01992   -0.16409
 50 Pd   -0.00024   -0.03701    0.34826
 51 O    -1.44827   -0.01399   -0.73773
 52 O     1.44850   -0.01376   -0.73780
 53 O    -0.00006    0.00301   -1.19136
 54 O     0.00102    0.00969    1.09573
 55 Pd   -0.00392    0.01379    0.26645
 56 Pd   -0.00117   -0.00054    0.47160
 57 O    -1.18766    0.01475    0.08652
 58 O     1.18982    0.01030    0.08784
 59 O    -0.00801    0.05258   -0.34484
 60 O     0.00637    0.03014   -0.08884
 61 Pd    0.00064   -0.09073   -0.05780
 62 Pd   -0.00309    0.00735   -0.00749
 63 O    -0.00914   -0.01393   -0.00380
 64 O     0.00497   -0.01635    0.00048
 65 O    -0.00156   -0.02798   -0.05382
 66 O     0.00047    0.00865   -0.01117
 67 Pd   -0.00025    0.01359   -0.12885
 68 Pd    0.00335    0.07846   -0.07916
 69 O    -0.07442   -0.26359    0.42570
 70 O     0.05668   -0.25254    0.43869
 71 O    -0.00152    0.00394    0.12662
 72 N     0.01392    0.25691   -0.12017
 73 N     0.03486    0.08333   -0.05079
 74 O     0.01295   -0.01993    0.00512
 75 O     0.02086    0.17504   -0.06116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223383    4.288688   23.310181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.381016    1.367965   24.749286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244518    1.807177   25.792101    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153109    4.979968   24.228056    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:56  -3.80   +inf  -358.934388    3      1      
iter:   2  10:27:38  -4.46  -3.69  -358.977418    3      1      
iter:   3  10:32:18  -4.81  -2.84  -358.936089    3      1      
iter:   4  10:36:59  -5.14  -3.85  -358.944474    3      1      
iter:   5  10:41:40  -5.33  -3.26  -358.935396    2      1      
iter:   6  10:46:21  -5.63  -4.14  -358.937165    3      1      
iter:   7  10:51:01  -6.08  -3.83  -358.935521    2      1      
iter:   8  10:55:42  -6.07  -4.48  -358.935392    2      1      
iter:   9  11:00:22  -6.33  -4.48  -358.934527    2      1      
iter:  10  11:05:03  -6.94  -4.27  -358.935535    2      1      
iter:  11  11:09:44  -6.81  -4.53  -358.935323    2      1      
iter:  12  11:14:24  -7.24  -4.82  -358.935328    2      1      
iter:  13  11:19:05  -7.12  -4.37  -358.935099    2      1      
iter:  14  11:23:46  -7.20  -4.43  -358.935390    2      1      
iter:  15  11:28:26  -7.09  -4.92  -358.935170    2      1      
iter:  16  11:33:07  -7.33  -5.21  -358.935090    2      1      
iter:  17  11:37:48  -7.68  -4.71  -358.935363    2      1      

Converged after 17 iterations.

Dipole moment: (-56.798504, -54.966453, 1.326251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.648349
Potential:     -268.172468
External:        +0.000000
XC:            -175.398883
Entropy (-ST):   -2.233167
Local:          +22.104223
--------------------------
Free energy:   -360.051946
Extrapolated:  -358.935363

Fermi level: -5.74908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80424    0.14100
  0   345     -5.77763    0.12687
  0   346     -5.71886    0.09445
  0   347     -5.70196    0.08541

  1   344     -5.76312    0.23780
  1   345     -5.73840    0.21037
  1   346     -5.72175    0.19205
  1   347     -5.69417    0.16270



Forces in eV/Ang:
  0 O    -0.00006   -0.02815    0.89158
  1 Pd   -0.00028    0.00283   -0.16729
  2 Pd   -0.00011    0.03786    0.34368
  3 O    -1.43873   -0.00119   -0.73738
  4 O     1.43897   -0.00122   -0.73750
  5 O    -0.00040   -0.06192   -1.16243
  6 O     0.00055    0.00189    1.10319
  7 Pd   -0.00437   -0.02908    0.24477
  8 Pd   -0.00218    0.17209    0.65997
  9 O    -1.18833   -0.00025    0.09963
 10 O     1.18862    0.00070    0.09950
 11 O    -0.00694    0.01976   -0.35504
 12 O     0.00051   -0.09675    0.03441
 13 Pd   -0.00356    0.01297   -0.14970
 14 Pd   -0.00232   -0.01473   -0.02771
 15 O    -0.01754    0.00288    0.00323
 16 O     0.00228    0.00663    0.01970
 17 O    -0.01250   -0.03787   -0.20300
 18 O     0.02767   -0.00893    0.02346
 19 Pd    0.00045   -0.01082   -0.08386
 20 Ir   -0.00877   -0.18212   -1.33874
 21 O    -0.17863    0.24331    0.37795
 22 O     0.17177    0.25492    0.37878
 23 O    -0.00037    0.01348    0.15246
 24 O    -0.00002    0.00202    0.87357
 25 Pd    0.00134   -0.00940   -0.17176
 26 Pd    0.00010   -0.00203    0.35121
 27 O    -1.44601    0.01593   -0.73344
 28 O     1.44625    0.01567   -0.73346
 29 O    -0.00242    0.02887   -1.22982
 30 O     0.00024   -0.00496    1.14279
 31 Pd   -0.00341   -0.00551    0.23354
 32 Pd   -0.00772   -0.08468    0.51312
 33 O    -1.19056   -0.00749    0.07395
 34 O     1.19310   -0.00463    0.07417
 35 O    -0.00255   -0.02760   -0.34684
 36 O    -0.00189    0.07986    0.09632
 37 Pd   -0.00009    0.13341   -0.03188
 38 Pd    0.00332    0.00619    0.02297
 39 O     0.00787    0.00366    0.00881
 40 O    -0.01327    0.00428    0.00935
 41 O    -0.01703    0.08337   -0.72229
 42 O    -0.00219    0.02898    0.01871
 43 Pd   -0.01187   -0.05894   -0.24966
 44 Pd    0.00995   -0.24205    0.00732
 45 O    -0.08320   -0.11300    0.45169
 46 O     0.07877   -0.09653    0.46747
 47 O    -0.00863   -0.01197    0.23820
 48 O    -0.00049    0.01987    0.89251
 49 Pd    0.00103    0.02012   -0.16469
 50 Pd   -0.00024   -0.03697    0.34939
 51 O    -1.44829   -0.01390   -0.73666
 52 O     1.44851   -0.01366   -0.73673
 53 O    -0.00005    0.00312   -1.19100
 54 O     0.00101    0.00982    1.09320
 55 Pd   -0.00392    0.01392    0.26671
 56 Pd   -0.00117   -0.00056    0.47139
 57 O    -1.18745    0.01486    0.08674
 58 O     1.18960    0.01041    0.08805
 59 O    -0.00796    0.05261   -0.34504
 60 O     0.00629    0.02991   -0.08754
 61 Pd    0.00066   -0.08956   -0.05731
 62 Pd   -0.00307    0.00739   -0.00726
 63 O    -0.00960   -0.01387   -0.00269
 64 O     0.00540   -0.01632    0.00157
 65 O    -0.00151   -0.02767   -0.05089
 66 O     0.00012    0.00854   -0.01027
 67 Pd   -0.00027    0.01391   -0.12944
 68 Pd    0.00333    0.07768   -0.08095
 69 O    -0.07538   -0.26289    0.42516
 70 O     0.05762   -0.25202    0.43838
 71 O    -0.00151    0.00335    0.12398
 72 N    -0.00137    0.30780   -0.07467
 73 N     0.01117    0.09362   -0.01105
 74 O     0.01447   -0.02874   -0.03423
 75 O     0.02465    0.12314   -0.13220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN  Pd            
          O Pd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224043    4.289810   23.312491    ( 0.0000,  0.0000,  0.0000)
  73 N      3.381028    1.372643   24.751894    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244601    1.806054   25.797255    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153286    4.980387   24.230221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:45  -3.74   +inf  -358.926007    3      1      
iter:   2  12:28:26  -4.07  -3.29  -359.104827    3      1      
iter:   3  12:33:07  -4.24  -2.53  -358.961868    3      1      
iter:   4  12:37:47  -4.68  -2.78  -358.939744    3      1      
iter:   5  12:42:28  -5.31  -3.83  -358.940467    2      1      
iter:   6  12:47:08  -5.65  -3.76  -358.932735    3      1      
iter:   7  12:51:49  -6.06  -4.00  -358.937456    3      1      
iter:   8  12:56:29  -5.67  -4.20  -358.935783    2      1      
iter:   9  13:01:10  -6.31  -4.61  -358.935975    2      1      
iter:  10  13:05:51  -6.62  -4.18  -358.935433    2      1      
iter:  11  13:10:29  -6.92  -4.60  -358.935500    2      1      
iter:  12  13:15:07  -7.13  -4.85  -358.936052    2      1      
iter:  13  13:19:45  -6.83  -4.47  -358.934955    2      1      
iter:  14  13:24:23  -7.10  -4.64  -358.935151    2      1      
iter:  15  13:29:01  -7.40  -4.66  -358.935475    2      1      

Converged after 15 iterations.

Dipole moment: (-56.798523, -54.961942, 1.327921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.659271
Potential:     -268.181915
External:        +0.000000
XC:            -175.401737
Entropy (-ST):   -2.233042
Local:          +22.105428
--------------------------
Free energy:   -360.051996
Extrapolated:  -358.935475

Fermi level: -5.74734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80256    0.14103
  0   345     -5.77586    0.12685
  0   346     -5.71699    0.09438
  0   347     -5.70019    0.08539

  1   344     -5.76129    0.23770
  1   345     -5.73669    0.21041
  1   346     -5.72009    0.19213
  1   347     -5.69255    0.16283



Forces in eV/Ang:
  0 O    -0.00006   -0.02807    0.89174
  1 Pd   -0.00029    0.00286   -0.16665
  2 Pd   -0.00011    0.03798    0.34426
  3 O    -1.43861   -0.00115   -0.73731
  4 O     1.43886   -0.00118   -0.73742
  5 O    -0.00040   -0.06189   -1.16255
  6 O     0.00055    0.00197    1.10496
  7 Pd   -0.00437   -0.02902    0.24561
  8 Pd   -0.00217    0.17216    0.66093
  9 O    -1.18836   -0.00024    0.09976
 10 O     1.18865    0.00072    0.09964
 11 O    -0.00693    0.01984   -0.35505
 12 O     0.00054   -0.09722    0.03420
 13 Pd   -0.00355    0.01286   -0.14950
 14 Pd   -0.00232   -0.01463   -0.02759
 15 O    -0.01761    0.00291    0.00328
 16 O     0.00235    0.00665    0.01976
 17 O    -0.01251   -0.03788   -0.20267
 18 O     0.02768   -0.00882    0.02346
 19 Pd    0.00052   -0.01090   -0.08386
 20 Ir   -0.00874   -0.18145   -1.33969
 21 O    -0.17893    0.24331    0.37821
 22 O     0.17198    0.25484    0.37900
 23 O    -0.00028    0.01380    0.15245
 24 O    -0.00002    0.00199    0.87376
 25 Pd    0.00134   -0.00935   -0.17109
 26 Pd    0.00010   -0.00209    0.35182
 27 O    -1.44593    0.01597   -0.73329
 28 O     1.44616    0.01571   -0.73331
 29 O    -0.00241    0.02892   -1.22950
 30 O     0.00024   -0.00498    1.14449
 31 Pd   -0.00341   -0.00545    0.23436
 32 Pd   -0.00772   -0.08479    0.51375
 33 O    -1.19064   -0.00742    0.07409
 34 O     1.19317   -0.00456    0.07432
 35 O    -0.00255   -0.02763   -0.34694
 36 O    -0.00191    0.07924    0.09740
 37 Pd   -0.00008    0.13342   -0.03216
 38 Pd    0.00331    0.00612    0.02308
 39 O     0.00786    0.00369    0.00893
 40 O    -0.01325    0.00432    0.00944
 41 O    -0.01716    0.08201   -0.72100
 42 O    -0.00217    0.02882    0.01877
 43 Pd   -0.01186   -0.05862   -0.24932
 44 Pd    0.01051   -0.24160    0.01188
 45 O    -0.08527   -0.11114    0.45497
 46 O     0.08122   -0.09434    0.47172
 47 O    -0.00863   -0.01206    0.23903
 48 O    -0.00049    0.01986    0.89267
 49 Pd    0.00103    0.01999   -0.16401
 50 Pd   -0.00024   -0.03702    0.35000
 51 O    -1.44817   -0.01398   -0.73655
 52 O     1.44839   -0.01374   -0.73662
 53 O    -0.00005    0.00311   -1.19108
 54 O     0.00101    0.00976    1.09514
 55 Pd   -0.00392    0.01382    0.26752
 56 Pd   -0.00117   -0.00072    0.47220
 57 O    -1.18752    0.01477    0.08691
 58 O     1.18967    0.01032    0.08823
 59 O    -0.00794    0.05257   -0.34507
 60 O     0.00629    0.03012   -0.08749
 61 Pd    0.00065   -0.08883   -0.05743
 62 Pd   -0.00308    0.00725   -0.00707
 63 O    -0.00962   -0.01385   -0.00263
 64 O     0.00544   -0.01629    0.00161
 65 O    -0.00164   -0.02760   -0.05076
 66 O     0.00008    0.00861   -0.01004
 67 Pd   -0.00034    0.01368   -0.12982
 68 Pd    0.00335    0.07777   -0.08139
 69 O    -0.07585   -0.26357    0.42604
 70 O     0.05814   -0.25288    0.43947
 71 O    -0.00150    0.00309    0.12418
 72 N    -0.00273    0.25306   -0.13907
 73 N    -0.00586    0.09739   -0.01877
 74 O     0.00626   -0.02086   -0.04025
 75 O     0.02158    0.15563   -0.09545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN                
          O Pd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224543    4.290342   23.313982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380727    1.377667   24.754640    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244532    1.805042   25.802427    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153405    4.981088   24.233064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:35  -3.70   +inf  -358.954300    3      1      
iter:   2  14:02:12  -3.08  -2.68  -361.686770    3      1      
iter:   3  14:06:50  -3.38  -1.85  -359.005963    3      1      
iter:   4  14:11:29  -4.35  -2.87  -358.971619    3      1      
iter:   5  14:16:08  -4.71  -2.96  -358.956710    3      1      
iter:   6  14:20:47  -5.04  -3.34  -358.936792    3      1      
iter:   7  14:25:26  -5.52  -3.94  -358.937778    3      1      
iter:   8  14:30:04  -5.67  -3.79  -358.936878    2      1      
iter:   9  14:34:43  -5.87  -4.22  -358.935885    2      1      
iter:  10  14:39:23  -6.10  -4.44  -358.935500    2      1      
iter:  11  14:44:03  -6.50  -4.66  -358.935820    2      1      
iter:  12  14:48:43  -6.62  -4.51  -358.935516    2      1      
iter:  13  14:53:23  -6.78  -4.88  -358.935210    2      1      
iter:  14  14:58:03  -7.15  -4.47  -358.935776    2      1      
iter:  15  15:02:42  -7.14  -4.84  -358.936273    2      1      
iter:  16  15:07:23  -7.15  -4.25  -358.935453    2      1      
iter:  17  15:12:03  -7.62  -4.98  -358.935587    2      1      

Converged after 17 iterations.

Dipole moment: (-56.798441, -54.958857, 1.327877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.526290
Potential:     -268.080913
External:        +0.000000
XC:            -175.367680
Entropy (-ST):   -2.232647
Local:          +22.103040
--------------------------
Free energy:   -360.051910
Extrapolated:  -358.935587

Fermi level: -5.74771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80287    0.14100
  0   345     -5.77631    0.12689
  0   346     -5.71752    0.09447
  0   347     -5.70078    0.08551

  1   344     -5.76172    0.23777
  1   345     -5.73704    0.21039
  1   346     -5.72036    0.19202
  1   347     -5.69285    0.16275



Forces in eV/Ang:
  0 O    -0.00006   -0.02804    0.89179
  1 Pd   -0.00028    0.00278   -0.16683
  2 Pd   -0.00011    0.03797    0.34427
  3 O    -1.43881   -0.00119   -0.73718
  4 O     1.43906   -0.00122   -0.73730
  5 O    -0.00039   -0.06191   -1.16236
  6 O     0.00055    0.00202    1.10255
  7 Pd   -0.00437   -0.02904    0.24444
  8 Pd   -0.00218    0.17221    0.65996
  9 O    -1.18841   -0.00029    0.09956
 10 O     1.18870    0.00067    0.09943
 11 O    -0.00692    0.01987   -0.35524
 12 O     0.00046   -0.09666    0.03369
 13 Pd   -0.00351    0.01274   -0.15037
 14 Pd   -0.00233   -0.01471   -0.02855
 15 O    -0.01735    0.00284    0.00292
 16 O     0.00209    0.00659    0.01944
 17 O    -0.01249   -0.03749   -0.20227
 18 O     0.02763   -0.00883    0.02363
 19 Pd    0.00055   -0.01037   -0.08370
 20 Ir   -0.00880   -0.18222   -1.34303
 21 O    -0.17889    0.24367    0.37784
 22 O     0.17187    0.25516    0.37846
 23 O    -0.00032    0.01336    0.15169
 24 O    -0.00002    0.00200    0.87384
 25 Pd    0.00134   -0.00931   -0.17124
 26 Pd    0.00010   -0.00204    0.35188
 27 O    -1.44613    0.01602   -0.73318
 28 O     1.44637    0.01576   -0.73320
 29 O    -0.00241    0.02890   -1.22977
 30 O     0.00024   -0.00494    1.14187
 31 Pd   -0.00341   -0.00540    0.23317
 32 Pd   -0.00771   -0.08468    0.51309
 33 O    -1.19069   -0.00743    0.07385
 34 O     1.19322   -0.00458    0.07408
 35 O    -0.00255   -0.02755   -0.34693
 36 O    -0.00192    0.08009    0.09570
 37 Pd   -0.00005    0.13297   -0.03307
 38 Pd    0.00329    0.00618    0.02205
 39 O     0.00812    0.00374    0.00843
 40 O    -0.01352    0.00438    0.00895
 41 O    -0.01709    0.08175   -0.71720
 42 O    -0.00222    0.02894    0.01876
 43 Pd   -0.01181   -0.05893   -0.24953
 44 Pd    0.01069   -0.23810    0.01246
 45 O    -0.08495   -0.11187    0.45317
 46 O     0.08104   -0.09504    0.47027
 47 O    -0.00875   -0.01195    0.23817
 48 O    -0.00049    0.01981    0.89274
 49 Pd    0.00103    0.02003   -0.16417
 50 Pd   -0.00024   -0.03707    0.35004
 51 O    -1.44839   -0.01398   -0.73639
 52 O     1.44862   -0.01375   -0.73646
 53 O    -0.00005    0.00313   -1.19104
 54 O     0.00101    0.00966    1.09251
 55 Pd   -0.00392    0.01381    0.26635
 56 Pd   -0.00117   -0.00090    0.47128
 57 O    -1.18754    0.01483    0.08665
 58 O     1.18969    0.01037    0.08796
 59 O    -0.00794    0.05246   -0.34516
 60 O     0.00626    0.02897   -0.08801
 61 Pd    0.00068   -0.08787   -0.05835
 62 Pd   -0.00309    0.00723   -0.00809
 63 O    -0.00961   -0.01379   -0.00316
 64 O     0.00541   -0.01625    0.00111
 65 O    -0.00140   -0.02771   -0.05192
 66 O     0.00006    0.00845   -0.01016
 67 Pd   -0.00040    0.01357   -0.12996
 68 Pd    0.00329    0.07729   -0.08222
 69 O    -0.07560   -0.26255    0.42559
 70 O     0.05796   -0.25191    0.43896
 71 O    -0.00151    0.00328    0.12374
 72 N    -0.01230    0.32715   -0.04047
 73 N    -0.00413    0.09951   -0.03721
 74 O    -0.00204   -0.01336   -0.02381
 75 O     0.02745    0.08394   -0.19910

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN                
          O Pd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224893    4.291490   23.316272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380449    1.382498   24.756983    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244342    1.804223   25.807610    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153558    4.981088   24.234931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:08  -3.74   +inf  -358.942864    3      1      
iter:   2  15:33:49  -3.70  -2.99  -359.419039    3      1      
iter:   3  15:38:29  -4.23  -2.14  -358.992033    3      1      
iter:   4  15:43:09  -4.18  -2.70  -358.932757    3      1      
iter:   5  15:47:49  -4.80  -3.65  -358.939803    3      1      
iter:   6  15:52:29  -5.44  -3.67  -358.936531    2      1      
iter:   7  15:57:09  -5.71  -4.35  -358.936926    2      1      
iter:   8  16:01:49  -5.83  -4.25  -358.936170    2      1      
iter:   9  16:06:29  -6.13  -4.41  -358.935742    2      1      
iter:  10  16:11:08  -6.78  -4.79  -358.935667    2      1      
iter:  11  16:15:49  -6.85  -4.84  -358.935856    2      1      
iter:  12  16:20:28  -6.82  -4.58  -358.934872    2      1      
iter:  13  16:25:08  -7.07  -4.22  -358.935406    2      1      
iter:  14  16:29:48  -7.48  -4.59  -358.935432    2      1      

Converged after 14 iterations.

Dipole moment: (-56.798600, -54.952885, 1.328673) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.505010
Potential:     -268.058417
External:        +0.000000
XC:            -175.370675
Entropy (-ST):   -2.232919
Local:          +22.105110
--------------------------
Free energy:   -360.051892
Extrapolated:  -358.935432

Fermi level: -5.74666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80188    0.14103
  0   345     -5.77516    0.12684
  0   346     -5.71624    0.09434
  0   347     -5.69968    0.08548

  1   344     -5.76048    0.23756
  1   345     -5.73601    0.21041
  1   346     -5.71939    0.19211
  1   347     -5.69194    0.16290



Forces in eV/Ang:
  0 O    -0.00006   -0.02798    0.89165
  1 Pd   -0.00029    0.00300   -0.16603
  2 Pd   -0.00011    0.03805    0.34500
  3 O    -1.43872   -0.00103   -0.73715
  4 O     1.43897   -0.00106   -0.73726
  5 O    -0.00041   -0.06186   -1.16237
  6 O     0.00055    0.00204    1.10466
  7 Pd   -0.00437   -0.02886    0.24539
  8 Pd   -0.00217    0.17225    0.66117
  9 O    -1.18828   -0.00016    0.09973
 10 O     1.18856    0.00079    0.09961
 11 O    -0.00691    0.01989   -0.35521
 12 O     0.00053   -0.09724    0.03391
 13 Pd   -0.00351    0.01277   -0.15027
 14 Pd   -0.00233   -0.01467   -0.02821
 15 O    -0.01750    0.00300    0.00307
 16 O     0.00223    0.00674    0.01955
 17 O    -0.01250   -0.03725   -0.20190
 18 O     0.02764   -0.00886    0.02353
 19 Pd    0.00061   -0.01023   -0.08399
 20 Ir   -0.00882   -0.18154   -1.34346
 21 O    -0.17917    0.24388    0.37801
 22 O     0.17213    0.25528    0.37853
 23 O    -0.00028    0.01388    0.15186
 24 O    -0.00002    0.00190    0.87364
 25 Pd    0.00134   -0.00948   -0.17041
 26 Pd    0.00010   -0.00226    0.35258
 27 O    -1.44608    0.01592   -0.73311
 28 O     1.44632    0.01566   -0.73313
 29 O    -0.00241    0.02891   -1.22900
 30 O     0.00024   -0.00517    1.14446
 31 Pd   -0.00341   -0.00546    0.23415
 32 Pd   -0.00771   -0.08502    0.51357
 33 O    -1.19066   -0.00745    0.07404
 34 O     1.19320   -0.00459    0.07427
 35 O    -0.00255   -0.02777   -0.34695
 36 O    -0.00193    0.07917    0.09760
 37 Pd   -0.00004    0.13298   -0.03327
 38 Pd    0.00329    0.00596    0.02231
 39 O     0.00823    0.00369    0.00863
 40 O    -0.01362    0.00433    0.00910
 41 O    -0.01722    0.08029   -0.71626
 42 O    -0.00219    0.02883    0.01879
 43 Pd   -0.01180   -0.05878   -0.24929
 44 Pd    0.01107   -0.23817    0.01503
 45 O    -0.08730   -0.10984    0.45738
 46 O     0.08367   -0.09281    0.47489
 47 O    -0.00878   -0.01197    0.23962
 48 O    -0.00049    0.01989    0.89249
 49 Pd    0.00103    0.01996   -0.16337
 50 Pd   -0.00024   -0.03694    0.35072
 51 O    -1.44826   -0.01405   -0.73644
 52 O     1.44849   -0.01381   -0.73651
 53 O    -0.00005    0.00316   -1.19089
 54 O     0.00101    0.00988    1.09522
 55 Pd   -0.00392    0.01371    0.26742
 56 Pd   -0.00116   -0.00078    0.47219
 57 O    -1.18750    0.01469    0.08690
 58 O     1.18965    0.01023    0.08821
 59 O    -0.00792    0.05266   -0.34516
 60 O     0.00628    0.02947   -0.08729
 61 Pd    0.00067   -0.08717   -0.05835
 62 Pd   -0.00309    0.00730   -0.00763
 63 O    -0.00938   -0.01382   -0.00293
 64 O     0.00519   -0.01626    0.00130
 65 O    -0.00158   -0.02782   -0.05192
 66 O     0.00002    0.00864   -0.01017
 67 Pd   -0.00051    0.01325   -0.13032
 68 Pd    0.00333    0.07759   -0.08238
 69 O    -0.07622   -0.26374    0.42711
 70 O     0.05865   -0.25322    0.44055
 71 O    -0.00150    0.00281    0.12430
 72 N    -0.00449    0.24654   -0.13550
 73 N    -0.01320    0.09014   -0.02535
 74 O     0.00110   -0.02916   -0.05115
 75 O     0.02035    0.14965   -0.12160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN                
          O Pd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.225310    4.291980   23.317834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.380100    1.387137   24.759394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244188    1.803294   25.812405    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153647    4.981557   24.237335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:02:48  -3.79   +inf  -358.946660    3      1      
iter:   2  17:07:29  -4.07  -3.19  -359.064026    3      1      
iter:   3  17:12:08  -4.27  -2.50  -358.930036    3      1      
iter:   4  17:16:50  -4.76  -2.81  -358.938306    3      1      
iter:   5  17:21:30  -5.08  -3.71  -358.942921    3      1      
iter:   6  17:26:10  -5.67  -3.51  -358.937088    2      1      
iter:   7  17:30:50  -5.85  -3.93  -358.936448    2      1      
iter:   8  17:35:30  -6.14  -4.32  -358.935666    2      1      
iter:   9  17:40:10  -6.31  -4.44  -358.935446    2      1      
iter:  10  17:44:51  -6.40  -4.74  -358.935542    2      1      
iter:  11  17:49:32  -6.78  -4.75  -358.935605    2      1      
iter:  12  17:54:12  -7.05  -4.62  -358.934960    2      1      
iter:  13  17:58:52  -7.59  -4.50  -358.935233    2      1      

Converged after 13 iterations.

Dipole moment: (-56.798635, -54.949120, 1.329120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3746039.479507)

Kinetic:        +63.436811
Potential:     -268.009517
External:        +0.000000
XC:            -175.345363
Entropy (-ST):   -2.232674
Local:          +22.099173
--------------------------
Free energy:   -360.051570
Extrapolated:  -358.935233

Fermi level: -5.74721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80226    0.14094
  0   345     -5.77584    0.12691
  0   346     -5.71717    0.09454
  0   347     -5.70069    0.08572

  1   344     -5.76117    0.23770
  1   345     -5.73654    0.21037
  1   346     -5.71970    0.19184
  1   347     -5.69223    0.16263



Forces in eV/Ang:
  0 O    -0.00006   -0.02795    0.89200
  1 Pd   -0.00029    0.00284   -0.16695
  2 Pd   -0.00011    0.03799    0.34450
  3 O    -1.43931   -0.00113   -0.73703
  4 O     1.43956   -0.00116   -0.73714
  5 O    -0.00040   -0.06187   -1.16230
  6 O     0.00055    0.00201    1.09802
  7 Pd   -0.00436   -0.02893    0.24280
  8 Pd   -0.00217    0.17225    0.65893
  9 O    -1.18841   -0.00025    0.09921
 10 O     1.18870    0.00071    0.09908
 11 O    -0.00688    0.01983   -0.35606
 12 O     0.00046   -0.09669    0.03284
 13 Pd   -0.00347    0.01247   -0.15203
 14 Pd   -0.00237   -0.01480   -0.02999
 15 O    -0.01737    0.00293    0.00258
 16 O     0.00209    0.00668    0.01910
 17 O    -0.01236   -0.03640   -0.20235
 18 O     0.02744   -0.00887    0.02427
 19 Pd    0.00065   -0.00947   -0.08417
 20 Ir   -0.00890   -0.18265   -1.34332
 21 O    -0.17820    0.24443    0.37571
 22 O     0.17100    0.25583    0.37607
 23 O    -0.00005    0.01372    0.15208
 24 O    -0.00001    0.00193    0.87397
 25 Pd    0.00134   -0.00942   -0.17125
 26 Pd    0.00010   -0.00212    0.35207
 27 O    -1.44667    0.01596   -0.73302
 28 O     1.44691    0.01570   -0.73304
 29 O    -0.00240    0.02887   -1.22907
 30 O     0.00024   -0.00506    1.13750
 31 Pd   -0.00340   -0.00543    0.23153
 32 Pd   -0.00771   -0.08480    0.51165
 33 O    -1.19077   -0.00743    0.07344
 34 O     1.19330   -0.00457    0.07367
 35 O    -0.00254   -0.02762   -0.34753
 36 O    -0.00196    0.08035    0.09473
 37 Pd   -0.00001    0.13265   -0.03513
 38 Pd    0.00327    0.00599    0.02048
 39 O     0.00851    0.00375    0.00789
 40 O    -0.01390    0.00441    0.00837
 41 O    -0.01723    0.08048   -0.71206
 42 O    -0.00230    0.02869    0.01942
 43 Pd   -0.01174   -0.05942   -0.24915
 44 Pd    0.01136   -0.23514    0.01790
 45 O    -0.08658   -0.11045    0.45508
 46 O     0.08299   -0.09324    0.47295
 47 O    -0.00880   -0.01167    0.24039
 48 O    -0.00049    0.01984    0.89294
 49 Pd    0.00103    0.02004   -0.16425
 50 Pd   -0.00024   -0.03701    0.35023
 51 O    -1.44888   -0.01398   -0.73627
 52 O     1.44911   -0.01375   -0.73634
 53 O    -0.00006    0.00318   -1.19092
 54 O     0.00100    0.00981    1.08809
 55 Pd   -0.00391    0.01377    0.26478
 56 Pd   -0.00116   -0.00101    0.47004
 57 O    -1.18758    0.01477    0.08632
 58 O     1.18973    0.01031    0.08763
 59 O    -0.00790    0.05257   -0.34603
 60 O     0.00624    0.02776   -0.08809
 61 Pd    0.00072   -0.08629   -0.06013
 62 Pd   -0.00314    0.00739   -0.00945
 63 O    -0.00938   -0.01373   -0.00356
 64 O     0.00517   -0.01620    0.00068
 65 O    -0.00124   -0.02869   -0.05508
 66 O    -0.00023    0.00877   -0.00960
 67 Pd   -0.00055    0.01324   -0.12946
 68 Pd    0.00324    0.07776   -0.08284
 69 O    -0.07575   -0.26316    0.42863
 70 O     0.05825   -0.25275    0.44209
 71 O    -0.00146    0.00268    0.12468
 72 N    -0.00152    0.23643   -0.09253
 73 N    -0.01764    0.01507   -0.06976
 74 O     0.00583   -0.04508   -0.04831
 75 O     0.02389    0.11617   -0.15611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O   OO                
                 NN                
          O Pd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
          Pd O  O                  
             O    Pd PO            
        PdO Pd  O      O           
          O  O Pd   O              
        O          PdO             
         Pd  PO      O             
               OPd OPd  O          
       Pd PdO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.225761    4.292512   23.319889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.379702    1.390828   24.761294    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244118    1.802168   25.816921    ( 0.0000,  0.0000,  0.0000)
  75 O      3.153786    4.981640   24.239158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:36:52  -3.66   +inf  -359.334091    3      1      
iter:   2  18:41:33  -2.21  -2.25  -378.331742    37     1      
