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

User:   hao@node039.cluster
Date:   Tue Mar 22 16:43:57 2022
Arch:   x86_64
Pid:    47096
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: 99.28 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                 
                                   
                 N                 
             O   N                 
                                   
          O Pd   O   PdO           
             O   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      3.143738    2.566676   25.297836    ( 0.0000,  0.0000,  0.0000)
  73 N      3.078843    2.603153   26.494479    ( 0.0000,  0.0000,  0.0000)
  74 O      2.900669    3.134525   27.477502    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144578    3.011620   23.020758    ( 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  16:49:33  +0.95   +inf  -619.343614    4      1      
iter:   2  16:53:33  +0.00  -0.95  -542.173923    38     1      
iter:   3  16:57:34  +0.58  -0.99  -1021.225571    38     1      
iter:   4  17:01:35  +0.01  -0.84  -487.516798    39     1      
iter:   5  17:05:38  +0.04  -1.17  -416.876518    39     1      
iter:   6  17:09:42  -0.92  -1.25  -390.421941    38     1      
iter:   7  17:13:40  -1.08  -1.29  -387.789661    35     1      
iter:   8  17:17:42  -1.68  -1.26  -375.305057    4      1      
iter:   9  17:21:43  -1.79  -1.33  -371.063117    4      1      
iter:  10  17:25:44  -1.50  -1.36  -372.697397    3      1      
iter:  11  17:29:42  -1.53  -1.40  -374.051214    33     1      
iter:  12  17:33:45  -1.60  -1.38  -359.816137    37     1      
iter:  13  17:37:47  -1.70  -1.50  -359.019972    4      1      
iter:  14  17:41:49  -2.55  -1.55  -359.283863    4      1      
iter:  15  17:45:52  -2.35  -1.56  -359.577358    37     1      
iter:  16  17:49:50  -2.17  -1.59  -359.594536    4      1      
iter:  17  17:53:54  -2.25  -1.63  -359.917703    4      1      
iter:  18  17:57:59  -2.38  -1.67  -357.046531    4      1      
iter:  19  18:02:04  -2.23  -1.79  -356.092793    4      1      
iter:  20  18:06:01  -2.32  -2.08  -355.981949    4      1      
iter:  21  18:10:03  -2.44  -2.18  -356.029076    4      1      
iter:  22  18:14:07  -2.87  -2.19  -355.983919    3      1      
iter:  23  18:18:09  -3.23  -2.20  -355.864168    3      1      
iter:  24  18:22:06  -3.03  -2.28  -355.730416    3      1      
iter:  25  18:26:09  -3.21  -2.46  -355.946366    3      1      
iter:  26  18:30:13  -3.55  -2.24  -355.809640    2      1      
iter:  27  18:34:16  -3.43  -2.36  -355.706092    3      1      
iter:  28  18:38:05  -3.65  -2.64  -355.736425    3      1      
iter:  29  18:42:03  -3.63  -2.51  -355.709310    3      1      
iter:  30  18:46:05  -3.51  -2.65  -355.680275    3      1      
iter:  31  18:50:08  -4.07  -2.87  -355.691264    2      1      
iter:  32  18:54:10  -4.41  -2.77  -355.685276    2      1      
iter:  33  18:58:12  -4.19  -2.86  -355.683603    2      1      
iter:  34  19:01:57  -4.42  -3.03  -355.682877    3      1      
iter:  35  19:06:01  -4.58  -3.12  -355.678960    2      1      
iter:  36  19:10:05  -4.87  -3.30  -355.679633    3      1      
iter:  37  19:14:08  -4.81  -3.33  -355.682110    3      1      
iter:  38  19:18:10  -5.12  -3.10  -355.677148    3      1      
iter:  39  19:22:15  -5.41  -3.61  -355.677104    2      1      
iter:  40  19:26:09  -5.54  -3.71  -355.678367    3      1      
iter:  41  19:30:11  -5.41  -3.35  -355.676955    3      1      
iter:  42  19:34:15  -5.90  -3.98  -355.676715    2      1      
iter:  43  19:38:16  -6.25  -4.16  -355.677026    2      1      
iter:  44  19:42:18  -6.49  -4.12  -355.676954    2      1      
iter:  45  19:46:16  -6.56  -4.10  -355.676825    2      1      
iter:  46  19:50:15  -6.80  -4.29  -355.676769    2      1      
iter:  47  19:54:16  -7.03  -4.32  -355.676844    2      1      
iter:  48  19:58:18  -6.96  -4.32  -355.676791    2      1      
iter:  49  20:02:21  -7.20  -4.43  -355.676735    2      1      
iter:  50  20:06:22  -7.43  -4.54  -355.676795    2      1      

Converged after 50 iterations.

Dipole moment: (-56.816766, -54.020867, 0.069467) |e|*Ang

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

Kinetic:        +58.354516
Potential:     -260.351389
External:        +0.000000
XC:            -174.713875
Entropy (-ST):   -2.194721
Local:          +22.131314
--------------------------
Free energy:   -356.774155
Extrapolated:  -355.676795

Fermi level: -6.80403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.86853    0.14575
  0   345     -6.84702    0.13463
  0   346     -6.84516    0.13364
  0   347     -6.80640    0.11243

  1   344     -6.82417    0.24452
  1   345     -6.79819    0.21573
  1   346     -6.77977    0.19540
  1   347     -6.77104    0.18589



Forces in eV/Ang:
  0 O    -0.00000   -0.03073    0.90988
  1 Pd    0.00023    0.01043   -0.17918
  2 Pd   -0.00009    0.03822    0.33988
  3 O    -1.44048   -0.00076   -0.72725
  4 O     1.44057   -0.00094   -0.72744
  5 O    -0.00089   -0.05027   -1.20960
  6 O     0.00044    0.00098    1.08862
  7 Pd   -0.00442   -0.03069    0.24982
  8 Pd   -0.00343    0.12769    0.74287
  9 O    -1.18501    0.00346    0.09271
 10 O     1.18527    0.00482    0.09210
 11 O    -0.00679    0.02030   -0.35833
 12 O     0.00262   -0.16542   -0.16234
 13 Pd    0.00126    0.21130   -0.10695
 14 Pd   -0.00552   -0.03691   -0.00528
 15 O    -0.02359    0.01706   -0.00350
 16 O     0.00858    0.01974    0.01365
 17 O    -0.06161   -0.44714   -0.65407
 18 O     0.03712   -0.01828   -0.02768
 19 Pd   -0.00728    0.04445    0.16898
 20 Ir    0.24883    0.76008    1.13336
 21 O    -0.23245    0.28407    0.23217
 22 O     0.22263    0.30036    0.20957
 23 O    -0.00693   -0.02349   -0.14690
 24 O     0.00008    0.00983    0.89653
 25 Pd    0.00194   -0.03938   -0.18504
 26 Pd    0.00006   -0.00098    0.34236
 27 O    -1.44365    0.01609   -0.72558
 28 O     1.44391    0.01588   -0.72578
 29 O    -0.00397    0.03654   -1.19675
 30 O     0.00049   -0.00499    1.13412
 31 Pd   -0.00323    0.00171    0.23514
 32 Pd   -0.00829   -0.10702    0.43705
 33 O    -1.18795   -0.01157    0.07628
 34 O     1.19017   -0.00879    0.07646
 35 O    -0.00216   -0.02864   -0.35568
 36 O     0.00336   -0.01438    0.27268
 37 Pd    0.01247    0.11431   -0.01450
 38 Pd   -0.00387    0.00086    0.00945
 39 O     0.01820    0.00859    0.02539
 40 O    -0.01384    0.00711    0.00776
 41 O    -0.03757    0.11633   -0.13506
 42 O     0.00224    0.02769    0.01645
 43 Pd   -0.09833    0.04316    0.09773
 44 Pd    0.12706   -0.31816   -0.86740
 45 O     0.42613    0.15309   -0.31786
 46 O    -0.32906    0.33925    0.12798
 47 O    -0.00351    0.06556   -0.02886
 48 O    -0.00064    0.02022    0.90907
 49 Pd    0.00197    0.03116   -0.17698
 50 Pd   -0.00023   -0.03816    0.34007
 51 O    -1.44806   -0.01471   -0.72994
 52 O     1.44824   -0.01436   -0.72995
 53 O    -0.00172    0.00369   -1.20120
 54 O     0.00102    0.01019    1.08484
 55 Pd   -0.00417    0.01471    0.26461
 56 Pd   -0.00111    0.00591    0.51408
 57 O    -1.19307    0.01431    0.09246
 58 O     1.19466    0.00996    0.09312
 59 O    -0.00712    0.05303   -0.34659
 60 O     0.00676    0.04048   -0.15798
 61 Pd    0.00963   -0.00556   -0.08737
 62 Pd   -0.00147    0.01236    0.01789
 63 O     0.01491   -0.01415   -0.00020
 64 O    -0.01994   -0.01453    0.00343
 65 O    -0.00230   -0.00612    0.02316
 66 O    -0.00279    0.00219   -0.03474
 67 Pd   -0.00785   -0.07285   -0.06601
 68 Pd   -0.00435    0.07131   -0.10104
 69 O    -0.12830   -0.33389    0.49653
 70 O     0.11836   -0.31442    0.49617
 71 O    -0.00231    0.00744   -0.01057
 72 N     0.25116   -1.72782    4.00879
 73 N     0.45209    0.12692  -10.17267
 74 O    -0.68362    1.51856    6.66339
 75 O    -0.34852   -0.74384   -1.09329

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   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      3.144463    2.565615   25.309615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.080601    2.601143   26.460818    ( 0.0000,  0.0000,  0.0000)
  74 O      2.895816    3.143453   27.501824    ( 0.0000,  0.0000,  0.0000)
  75 O      3.142634    3.000031   23.022632    ( 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  22:04:24  -1.85   +inf  -356.576967    4      1      
iter:   2  22:08:16  -2.33  -2.46  -359.757370    3      1      
iter:   3  22:12:20  -2.70  -1.76  -356.818500    3      1      
iter:   4  22:16:23  -2.71  -2.12  -356.815063    4      1      
iter:   5  22:20:08  -2.74  -2.07  -356.310301    4      1      
iter:   6  22:24:00  -2.74  -2.32  -356.085543    3      1      
iter:   7  22:28:03  -3.57  -2.70  -356.096574    4      1      
iter:   8  22:32:05  -3.72  -2.73  -356.055588    3      1      
iter:   9  22:36:06  -4.12  -3.04  -356.066520    3      1      
iter:  10  22:39:51  -4.23  -2.76  -356.044081    3      1      
iter:  11  22:43:53  -4.07  -3.24  -356.036222    3      1      
iter:  12  22:47:56  -3.55  -3.17  -356.027927    3      1      
iter:  13  22:51:57  -3.73  -3.44  -356.026100    2      1      
iter:  14  22:55:35  -4.10  -3.64  -356.028119    3      1      
iter:  15  22:59:37  -4.53  -3.53  -356.027016    3      1      
iter:  16  23:03:39  -4.80  -3.61  -356.029465    3      1      
iter:  17  23:07:41  -5.28  -3.22  -356.026690    3      1      
iter:  18  23:11:44  -5.37  -3.68  -356.026845    2      1      
iter:  19  23:15:27  -5.41  -4.04  -356.026439    2      1      
iter:  20  23:19:29  -5.63  -3.92  -356.026727    2      1      
iter:  21  23:23:31  -6.05  -4.13  -356.026758    2      1      
iter:  22  23:27:33  -6.58  -4.12  -356.026660    2      1      
iter:  23  23:31:35  -6.28  -4.35  -356.026511    2      1      
iter:  24  23:35:22  -6.38  -4.30  -356.026601    2      1      
iter:  25  23:39:23  -6.87  -4.34  -356.026482    2      1      
iter:  26  23:43:24  -7.02  -4.29  -356.026577    2      1      
iter:  27  23:47:25  -6.99  -4.57  -356.026497    2      1      
iter:  28  23:51:28  -6.95  -4.78  -356.026656    2      1      
iter:  29  23:55:30  -7.27  -4.42  -356.026552    2      1      
iter:  30  23:59:07  -7.89  -5.04  -356.026573    2      1      

Converged after 30 iterations.

Dipole moment: (-56.804242, -54.030227, -0.094692) |e|*Ang

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

Kinetic:        +56.637138
Potential:     -259.212049
External:        +0.000000
XC:            -174.488008
Entropy (-ST):   -2.194413
Local:          +22.133552
--------------------------
Free energy:   -357.123780
Extrapolated:  -356.026573

Fermi level: -6.94159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00614    0.14578
  0   345     -6.98505    0.13488
  0   346     -6.98319    0.13390
  0   347     -6.94335    0.11209

  1   344     -6.96178    0.24458
  1   345     -6.93527    0.21521
  1   346     -6.91743    0.19552
  1   347     -6.90842    0.18571



Forces in eV/Ang:
  0 O    -0.00000   -0.03066    0.91381
  1 Pd    0.00022    0.00970   -0.18165
  2 Pd   -0.00009    0.03797    0.33888
  3 O    -1.44189   -0.00120   -0.72827
  4 O     1.44197   -0.00139   -0.72845
  5 O    -0.00087   -0.05018   -1.21063
  6 O     0.00045    0.00072    1.09018
  7 Pd   -0.00441   -0.03122    0.24964
  8 Pd   -0.00340    0.12681    0.74386
  9 O    -1.18607    0.00289    0.09283
 10 O     1.18632    0.00426    0.09220
 11 O    -0.00683    0.02000   -0.36081
 12 O     0.00250   -0.16719   -0.16230
 13 Pd    0.00114    0.21189   -0.10863
 14 Pd   -0.00549   -0.03739   -0.00453
 15 O    -0.02466    0.01710   -0.00255
 16 O     0.00966    0.01988    0.01460
 17 O    -0.06364   -0.44048   -0.65951
 18 O     0.03720   -0.01821   -0.02808
 19 Pd   -0.00747    0.04082    0.16905
 20 Ir    0.25479    0.74893    1.17600
 21 O    -0.23626    0.28409    0.23273
 22 O     0.22581    0.29887    0.20939
 23 O    -0.00765   -0.02383   -0.14294
 24 O     0.00008    0.01002    0.90067
 25 Pd    0.00194   -0.03926   -0.18769
 26 Pd    0.00005   -0.00046    0.34159
 27 O    -1.44503    0.01635   -0.72673
 28 O     1.44529    0.01614   -0.72694
 29 O    -0.00400    0.03681   -1.19693
 30 O     0.00050   -0.00443    1.13517
 31 Pd   -0.00323    0.00212    0.23504
 32 Pd   -0.00839   -0.10678    0.43607
 33 O    -1.18901   -0.01128    0.07644
 34 O     1.19123   -0.00850    0.07661
 35 O    -0.00217   -0.02803   -0.35827
 36 O     0.00347   -0.01547    0.27698
 37 Pd    0.01265    0.11711   -0.01687
 38 Pd   -0.00400    0.00098    0.00946
 39 O     0.01703    0.00884    0.02631
 40 O    -0.01258    0.00734    0.00842
 41 O    -0.03728    0.10905   -0.13441
 42 O     0.00213    0.02737    0.01809
 43 Pd   -0.09796    0.04349    0.09451
 44 Pd    0.12669   -0.30162   -0.88175
 45 O     0.42580    0.16749   -0.32072
 46 O    -0.32782    0.35766    0.13389
 47 O    -0.00370    0.06440   -0.03034
 48 O    -0.00063    0.02006    0.91342
 49 Pd    0.00200    0.03161   -0.17925
 50 Pd   -0.00023   -0.03842    0.33945
 51 O    -1.44964   -0.01453   -0.73082
 52 O     1.44983   -0.01417   -0.73083
 53 O    -0.00175    0.00355   -1.20250
 54 O     0.00103    0.00986    1.08531
 55 Pd   -0.00417    0.01496    0.26438
 56 Pd   -0.00107    0.00580    0.51454
 57 O    -1.19431    0.01457    0.09268
 58 O     1.19590    0.01023    0.09332
 59 O    -0.00715    0.05271   -0.34917
 60 O     0.00680    0.04036   -0.15663
 61 Pd    0.00977   -0.00451   -0.08910
 62 Pd   -0.00148    0.01215    0.01789
 63 O     0.01379   -0.01384    0.00039
 64 O    -0.01885   -0.01425    0.00395
 65 O    -0.00240   -0.00568    0.02274
 66 O    -0.00261    0.00269   -0.03326
 67 Pd   -0.00785   -0.07264   -0.06706
 68 Pd   -0.00459    0.06972   -0.10261
 69 O    -0.13244   -0.33566    0.49700
 70 O     0.12254   -0.31594    0.49664
 71 O    -0.00233    0.00897   -0.01286
 72 N     0.45094   -1.89307    0.83995
 73 N    -0.54250    2.54618   -2.28914
 74 O     0.09958   -0.77373    2.00310
 75 O    -0.35405   -0.73222   -1.17353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   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      3.148409    2.555519   25.311433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.075273    2.622300   26.449466    ( 0.0000,  0.0000,  0.0000)
  74 O      2.894018    3.139619   27.517109    ( 0.0000,  0.0000,  0.0000)
  75 O      3.138538    2.981362   23.019715    ( 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  00:34:04  -2.30   +inf  -356.217531    3      1      
iter:   2  00:37:46  -2.77  -2.78  -357.523326    3      1      
iter:   3  00:41:48  -3.08  -1.96  -356.433216    3      1      
iter:   4  00:45:49  -3.49  -2.31  -356.189452    3      1      
iter:   5  00:49:50  -3.72  -2.94  -356.176294    3      1      
iter:   6  00:53:24  -3.76  -3.03  -356.184024    3      1      
iter:   7  00:57:01  -4.37  -2.93  -356.172576    3      1      
iter:   8  01:01:02  -4.28  -3.21  -356.166348    3      1      
iter:   9  01:05:03  -4.68  -3.59  -356.166732    2      1      
iter:  10  01:08:34  -5.00  -3.38  -356.165735    2      1      
iter:  11  01:12:34  -5.30  -3.79  -356.166279    3      1      
iter:  12  01:16:36  -5.34  -3.72  -356.164820    3      1      
iter:  13  01:20:38  -5.19  -3.52  -356.164599    3      1      
iter:  14  01:24:39  -4.84  -3.85  -356.165754    2      1      
iter:  15  01:28:40  -5.21  -3.64  -356.165078    2      1      
iter:  16  01:32:24  -5.52  -3.74  -356.164699    3      1      
iter:  17  01:36:20  -5.56  -4.23  -356.165030    2      1      
iter:  18  01:40:19  -5.96  -4.19  -356.165322    2      1      
iter:  19  01:44:19  -6.53  -3.82  -356.164723    2      1      
iter:  20  01:48:18  -6.55  -4.18  -356.164771    2      1      
iter:  21  01:51:55  -6.36  -4.46  -356.164971    2      1      
iter:  22  01:55:54  -6.54  -4.36  -356.164731    2      1      
iter:  23  01:59:55  -6.82  -4.58  -356.164821    2      1      
iter:  24  02:03:56  -6.97  -4.62  -356.164815    2      1      
iter:  25  02:07:56  -7.42  -4.69  -356.164856    2      1      

Converged after 25 iterations.

Dipole moment: (-56.803039, -54.023532, -0.124112) |e|*Ang

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

Kinetic:        +56.470550
Potential:     -259.155899
External:        +0.000000
XC:            -174.509932
Entropy (-ST):   -2.194314
Local:          +22.127581
--------------------------
Free energy:   -357.262013
Extrapolated:  -356.164856

Fermi level: -6.96630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.03090    0.14580
  0   345     -7.01128    0.13568
  0   346     -7.00815    0.13403
  0   347     -6.96669    0.11132

  1   344     -6.98630    0.24437
  1   345     -6.95862    0.21368
  1   346     -6.94205    0.19541
  1   347     -6.93323    0.18580



Forces in eV/Ang:
  0 O     0.00001   -0.03021    0.91311
  1 Pd    0.00020    0.00990   -0.18116
  2 Pd   -0.00009    0.03817    0.33781
  3 O    -1.44142   -0.00099   -0.72791
  4 O     1.44150   -0.00118   -0.72810
  5 O    -0.00084   -0.04996   -1.21064
  6 O     0.00046    0.00093    1.09088
  7 Pd   -0.00440   -0.03089    0.25005
  8 Pd   -0.00334    0.12637    0.74514
  9 O    -1.18608    0.00309    0.09300
 10 O     1.18631    0.00448    0.09232
 11 O    -0.00684    0.02020   -0.35985
 12 O     0.00244   -0.16922   -0.16491
 13 Pd    0.00086    0.21452   -0.11148
 14 Pd   -0.00552   -0.03786   -0.00458
 15 O    -0.02490    0.01714   -0.00250
 16 O     0.00989    0.02009    0.01470
 17 O    -0.06795   -0.43010   -0.66769
 18 O     0.03762   -0.01816   -0.02911
 19 Pd   -0.00774    0.04016    0.17092
 20 Ir    0.27149    0.71948    1.24922
 21 O    -0.23911    0.28800    0.23270
 22 O     0.22764    0.30063    0.20736
 23 O    -0.00827   -0.02310   -0.14270
 24 O     0.00008    0.00981    0.90003
 25 Pd    0.00195   -0.03983   -0.18714
 26 Pd    0.00006   -0.00066    0.34050
 27 O    -1.44460    0.01633   -0.72628
 28 O     1.44486    0.01612   -0.72650
 29 O    -0.00414    0.03717   -1.19562
 30 O     0.00050   -0.00471    1.13599
 31 Pd   -0.00322    0.00227    0.23545
 32 Pd   -0.00855   -0.10839    0.43440
 33 O    -1.18910   -0.01137    0.07651
 34 O     1.19131   -0.00856    0.07666
 35 O    -0.00217   -0.02816   -0.35758
 36 O     0.00403   -0.01875    0.28315
 37 Pd    0.01309    0.12112   -0.02203
 38 Pd   -0.00426    0.00032    0.00952
 39 O     0.01667    0.00988    0.02652
 40 O    -0.01187    0.00820    0.00789
 41 O    -0.03724    0.09873   -0.13205
 42 O     0.00221    0.02748    0.01788
 43 Pd   -0.10029    0.04000    0.09050
 44 Pd    0.12943   -0.27367   -0.89943
 45 O     0.44346    0.19062   -0.33372
 46 O    -0.34652    0.39188    0.13509
 47 O    -0.00354    0.06390   -0.02748
 48 O    -0.00063    0.02008    0.91266
 49 Pd    0.00206    0.03164   -0.17873
 50 Pd   -0.00023   -0.03842    0.33835
 51 O    -1.44913   -0.01475   -0.73053
 52 O     1.44933   -0.01438   -0.73055
 53 O    -0.00186    0.00343   -1.20279
 54 O     0.00104    0.00991    1.08652
 55 Pd   -0.00418    0.01477    0.26494
 56 Pd   -0.00098    0.00624    0.51575
 57 O    -1.19437    0.01430    0.09299
 58 O     1.19594    0.00996    0.09360
 59 O    -0.00713    0.05265   -0.34836
 60 O     0.00691    0.04008   -0.15606
 61 Pd    0.00994   -0.00317   -0.09119
 62 Pd   -0.00147    0.01221    0.01877
 63 O     0.01429   -0.01381    0.00050
 64 O    -0.01938   -0.01423    0.00400
 65 O    -0.00268   -0.00564    0.02372
 66 O    -0.00244    0.00267   -0.03396
 67 Pd   -0.00785   -0.07222   -0.06927
 68 Pd   -0.00510    0.07008   -0.09922
 69 O    -0.13383   -0.33819    0.49774
 70 O     0.12395   -0.31803    0.49663
 71 O    -0.00249    0.00909   -0.01248
 72 N     0.42439   -1.66767    0.04470
 73 N    -0.61254    2.61568   -0.44411
 74 O     0.20488   -1.06795    0.90812
 75 O    -0.32839   -0.81516   -1.17486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   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      3.155038    2.537332   25.307799    ( 0.0000,  0.0000,  0.0000)
  73 N      3.065328    2.660984   26.447319    ( 0.0000,  0.0000,  0.0000)
  74 O      2.893576    3.127659   27.531829    ( 0.0000,  0.0000,  0.0000)
  75 O      3.132172    2.953539   23.010496    ( 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  03:25:58  -1.95   +inf  -356.404619    4      1      
iter:   2  03:29:54  -2.45  -2.62  -359.834633    3      1      
iter:   3  03:33:40  -2.88  -1.78  -356.450622    3      1      
iter:   4  03:37:09  -3.19  -2.51  -356.358475    3      1      
iter:   5  03:41:02  -3.51  -3.12  -356.354089    3      1      
iter:   6  03:44:58  -3.72  -3.14  -356.353586    3      1      
iter:   7  03:48:53  -3.97  -3.29  -356.353817    3      1      
iter:   8  03:52:48  -4.17  -3.14  -356.348753    3      1      
iter:   9  03:56:37  -4.45  -3.56  -356.347736    3      1      
iter:  10  04:00:13  -4.63  -3.68  -356.349977    3      1      
iter:  11  04:04:09  -4.64  -3.30  -356.346819    3      1      
iter:  12  04:08:05  -5.05  -3.46  -356.347819    3      1      
iter:  13  04:12:02  -5.29  -3.36  -356.345929    2      1      
iter:  14  04:15:55  -5.40  -3.62  -356.346639    3      1      
iter:  15  04:19:24  -5.51  -3.81  -356.346129    2      1      
iter:  16  04:23:18  -5.59  -3.71  -356.346100    3      1      
iter:  17  04:27:15  -6.26  -3.92  -356.346208    2      1      
iter:  18  04:31:12  -6.15  -4.08  -356.346562    3      1      
iter:  19  04:35:08  -6.07  -3.49  -356.345951    3      1      
iter:  20  04:38:38  -5.96  -3.97  -356.346389    3      1      
iter:  21  04:42:27  -6.63  -3.97  -356.346236    2      1      
iter:  22  04:46:26  -6.66  -4.47  -356.346263    2      1      
iter:  23  04:50:23  -6.42  -4.40  -356.346541    3      1      
iter:  24  04:54:19  -6.86  -4.43  -356.346460    2      1      
iter:  25  04:58:17  -6.93  -4.59  -356.346385    2      1      
iter:  26  05:02:00  -7.11  -4.93  -356.346439    2      1      
iter:  27  05:05:32  -7.23  -4.88  -356.346483    2      1      
iter:  28  05:09:28  -7.68  -4.31  -356.346382    2      1      

Converged after 28 iterations.

Dipole moment: (-56.807077, -54.008778, -0.093181) |e|*Ang

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

Kinetic:        +55.694142
Potential:     -258.618952
External:        +0.000000
XC:            -174.460132
Entropy (-ST):   -2.193973
Local:          +22.135547
--------------------------
Free energy:   -357.443368
Extrapolated:  -356.346382

Fermi level: -6.94025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00466    0.14571
  0   345     -6.98826    0.13728
  0   346     -6.98200    0.13397
  0   347     -6.93834    0.11005

  1   344     -6.95993    0.24401
  1   345     -6.93010    0.21095
  1   346     -6.91526    0.19459
  1   347     -6.90729    0.18592



Forces in eV/Ang:
  0 O     0.00001   -0.02976    0.91233
  1 Pd    0.00017    0.00957   -0.17967
  2 Pd   -0.00011    0.03815    0.33887
  3 O    -1.44165   -0.00112   -0.72792
  4 O     1.44172   -0.00131   -0.72812
  5 O    -0.00080   -0.04968   -1.21069
  6 O     0.00047    0.00091    1.09021
  7 Pd   -0.00438   -0.03090    0.24940
  8 Pd   -0.00328    0.12528    0.74607
  9 O    -1.18635    0.00291    0.09270
 10 O     1.18654    0.00436    0.09194
 11 O    -0.00679    0.02023   -0.35984
 12 O     0.00230   -0.17238   -0.16984
 13 Pd    0.00053    0.21832   -0.11733
 14 Pd   -0.00579   -0.03879   -0.00664
 15 O    -0.02499    0.01714   -0.00235
 16 O     0.00994    0.02042    0.01497
 17 O    -0.07488   -0.41430   -0.68160
 18 O     0.03805   -0.01832   -0.02882
 19 Pd   -0.00843    0.04066    0.17060
 20 Ir    0.30272    0.67327    1.37461
 21 O    -0.24306    0.29437    0.22937
 22 O     0.22978    0.30378    0.20086
 23 O    -0.00930   -0.02247   -0.14445
 24 O     0.00008    0.00980    0.89951
 25 Pd    0.00197   -0.04056   -0.18579
 26 Pd    0.00006   -0.00044    0.34159
 27 O    -1.44479    0.01646   -0.72635
 28 O     1.44505    0.01625   -0.72659
 29 O    -0.00433    0.03785   -1.19363
 30 O     0.00050   -0.00456    1.13502
 31 Pd   -0.00318    0.00271    0.23509
 32 Pd   -0.00880   -0.11024    0.43037
 33 O    -1.18933   -0.01132    0.07613
 34 O     1.19152   -0.00850    0.07625
 35 O    -0.00219   -0.02790   -0.35810
 36 O     0.00485   -0.02414    0.29210
 37 Pd    0.01397    0.12873   -0.03111
 38 Pd   -0.00472   -0.00056    0.00748
 39 O     0.01609    0.01155    0.02679
 40 O    -0.01076    0.00950    0.00703
 41 O    -0.03766    0.08419   -0.13456
 42 O     0.00231    0.02721    0.01977
 43 Pd   -0.10544    0.03483    0.07952
 44 Pd    0.13507   -0.23403   -0.93594
 45 O     0.47715    0.22751   -0.35897
 46 O    -0.38049    0.44929    0.13826
 47 O    -0.00322    0.06478   -0.02661
 48 O    -0.00063    0.02002    0.91209
 49 Pd    0.00217    0.03213   -0.17717
 50 Pd   -0.00023   -0.03862    0.33963
 51 O    -1.44936   -0.01479   -0.73053
 52 O     1.44956   -0.01439   -0.73056
 53 O    -0.00203    0.00319   -1.20330
 54 O     0.00104    0.00974    1.08524
 55 Pd   -0.00419    0.01475    0.26422
 56 Pd   -0.00084    0.00678    0.51627
 57 O    -1.19469    0.01421    0.09297
 58 O     1.19625    0.00985    0.09349
 59 O    -0.00708    0.05240   -0.34894
 60 O     0.00705    0.03949   -0.15590
 61 Pd    0.01014   -0.00108   -0.09650
 62 Pd   -0.00150    0.01233    0.01770
 63 O     0.01512   -0.01366    0.00010
 64 O    -0.02025   -0.01412    0.00354
 65 O    -0.00272   -0.00590    0.02005
 66 O    -0.00235    0.00335   -0.03335
 67 Pd   -0.00798   -0.07228   -0.07464
 68 Pd   -0.00618    0.07318   -0.09740
 69 O    -0.13469   -0.34238    0.50241
 70 O     0.12485   -0.32110    0.49993
 71 O    -0.00276    0.00796   -0.01324
 72 N     0.27215   -1.18965    1.11302
 73 N    -0.32577    1.79334   -1.49409
 74 O     0.13351   -0.71794    0.86066
 75 O    -0.37188   -0.92066   -1.21378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   O                 
        O          PdO             
         PdO PO     O              
                Ir O     O         
       Pd   O  O  O Pd             
          Pd O  O                  
             O    Pd PO            
        PdO                        
          O Pd Pd   O  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      3.161445    2.520228   25.311389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.056420    2.697972   26.434967    ( 0.0000,  0.0000,  0.0000)
  74 O      2.892132    3.117716   27.550380    ( 0.0000,  0.0000,  0.0000)
  75 O      3.124758    2.921157   23.000227    ( 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  05:52:19  -1.91   +inf  -356.613761    4      1      
iter:   2  05:56:02  -2.31  -2.55  -360.898900    3      1      
iter:   3  05:59:57  -2.60  -1.74  -357.335716    4      1      
iter:   4  06:03:54  -3.05  -2.09  -356.553338    4      1      
iter:   5  06:07:51  -3.46  -2.76  -356.521162    3      1      
iter:   6  06:11:46  -3.66  -3.13  -356.513353    3      1      
iter:   7  06:15:42  -3.93  -3.08  -356.515676    3      1      
iter:   8  06:19:39  -4.20  -3.16  -356.506762    3      1      
iter:   9  06:23:20  -4.28  -3.43  -356.513825    3      1      
iter:  10  06:27:00  -4.75  -2.98  -356.509061    2      1      
iter:  11  06:30:57  -5.12  -3.25  -356.505995    3      1      
iter:  12  06:34:54  -4.99  -3.60  -356.503973    2      1      
iter:  13  06:38:51  -5.10  -3.42  -356.505636    3      1      
iter:  14  06:42:48  -5.06  -3.57  -356.505300    3      1      
iter:  15  06:46:30  -5.08  -3.53  -356.503967    2      1      
iter:  16  06:49:59  -5.34  -3.64  -356.503528    3      1      
iter:  17  06:53:53  -5.48  -3.84  -356.504164    2      1      
iter:  18  06:57:50  -5.72  -3.93  -356.503584    3      1      
iter:  19  07:01:47  -6.26  -4.15  -356.504084    3      1      
iter:  20  07:05:44  -6.20  -3.72  -356.503759    3      1      
iter:  21  07:09:39  -6.61  -4.40  -356.503795    2      1      
iter:  22  07:13:07  -6.66  -4.48  -356.503536    3      1      
iter:  23  07:16:38  -6.52  -4.07  -356.503776    2      1      
iter:  24  07:20:32  -6.89  -4.68  -356.503795    2      1      
iter:  25  07:24:25  -7.01  -4.64  -356.503842    2      1      
iter:  26  07:28:17  -7.11  -4.13  -356.503736    2      1      
iter:  27  07:32:10  -6.95  -4.65  -356.503908    2      1      
iter:  28  07:36:03  -7.45  -4.48  -356.503847    2      1      

Converged after 28 iterations.

Dipole moment: (-56.806988, -53.999378, -0.108140) |e|*Ang

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

Kinetic:        +55.430319
Potential:     -258.509173
External:        +0.000000
XC:            -174.467375
Entropy (-ST):   -2.192921
Local:          +22.138842
--------------------------
Free energy:   -357.600308
Extrapolated:  -356.503847

Fermi level: -6.95201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.01650    0.14574
  0   345     -7.00282    0.13875
  0   346     -6.99333    0.13374
  0   347     -6.94663    0.10812

  1   344     -6.97128    0.24357
  1   345     -6.93930    0.20812
  1   346     -6.92600    0.19348
  1   347     -6.91884    0.18570



Forces in eV/Ang:
  0 O     0.00002   -0.02920    0.91241
  1 Pd    0.00013    0.00962   -0.17755
  2 Pd   -0.00012    0.03815    0.33932
  3 O    -1.44147   -0.00100   -0.72742
  4 O     1.44153   -0.00118   -0.72763
  5 O    -0.00074   -0.04947   -1.21107
  6 O     0.00048    0.00094    1.09362
  7 Pd   -0.00436   -0.03067    0.25073
  8 Pd   -0.00317    0.12429    0.74847
  9 O    -1.18629    0.00295    0.09337
 10 O     1.18644    0.00446    0.09252
 11 O    -0.00681    0.02021   -0.35875
 12 O     0.00217   -0.17523   -0.17336
 13 Pd   -0.00022    0.22242   -0.12232
 14 Pd   -0.00599   -0.03974   -0.00668
 15 O    -0.02521    0.01709   -0.00140
 16 O     0.01007    0.02081    0.01617
 17 O    -0.08527   -0.39381   -0.69336
 18 O     0.03901   -0.01839   -0.02995
 19 Pd   -0.00902    0.03924    0.17102
 20 Ir    0.34171    0.61543    1.51934
 21 O    -0.24891    0.30043    0.22811
 22 O     0.23366    0.30566    0.19617
 23 O    -0.01046   -0.02187   -0.14428
 24 O     0.00008    0.00960    0.89965
 25 Pd    0.00200   -0.04175   -0.18387
 26 Pd    0.00007   -0.00051    0.34190
 27 O    -1.44461    0.01635   -0.72589
 28 O     1.44488    0.01614   -0.72614
 29 O    -0.00459    0.03859   -1.19176
 30 O     0.00050   -0.00475    1.13882
 31 Pd   -0.00316    0.00293    0.23662
 32 Pd   -0.00910   -0.11278    0.42732
 33 O    -1.18933   -0.01154    0.07664
 34 O     1.19149   -0.00870    0.07675
 35 O    -0.00219   -0.02790   -0.35754
 36 O     0.00595   -0.03044    0.30381
 37 Pd    0.01483    0.13590   -0.03968
 38 Pd   -0.00523   -0.00162    0.00772
 39 O     0.01526    0.01341    0.02799
 40 O    -0.00929    0.01083    0.00708
 41 O    -0.03774    0.06706   -0.13176
 42 O     0.00230    0.02715    0.02039
 43 Pd   -0.11100    0.02910    0.06709
 44 Pd    0.14112   -0.19112   -0.97272
 45 O     0.51627    0.27255   -0.38838
 46 O    -0.42112    0.51935    0.14887
 47 O    -0.00264    0.06451   -0.02455
 48 O    -0.00062    0.02006    0.91218
 49 Pd    0.00229    0.03270   -0.17512
 50 Pd   -0.00024   -0.03855    0.34020
 51 O    -1.44910   -0.01486   -0.73026
 52 O     1.44931   -0.01444   -0.73029
 53 O    -0.00222    0.00298   -1.20423
 54 O     0.00106    0.00989    1.08888
 55 Pd   -0.00421    0.01476    0.26567
 56 Pd   -0.00066    0.00777    0.51854
 57 O    -1.19471    0.01412    0.09382
 58 O     1.19624    0.00975    0.09431
 59 O    -0.00704    0.05246   -0.34829
 60 O     0.00733    0.03926   -0.15433
 61 Pd    0.01040    0.00139   -0.09916
 62 Pd   -0.00148    0.01243    0.01918
 63 O     0.01600   -0.01344    0.00074
 64 O    -0.02123   -0.01386    0.00420
 65 O    -0.00303   -0.00583    0.02141
 66 O    -0.00194    0.00393   -0.03356
 67 Pd   -0.00792   -0.07160   -0.08169
 68 Pd   -0.00743    0.07408   -0.09462
 69 O    -0.13845   -0.34782    0.50107
 70 O     0.12833   -0.32513    0.49779
 71 O    -0.00306    0.00827   -0.01426
 72 N     0.23447   -0.95131    0.62598
 73 N    -0.37708    1.52321    0.00812
 74 O     0.19065   -0.83357   -0.17392
 75 O    -0.41725   -0.98176   -1.27328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   O                 
        O          PdO             
         PdO PO     O              
                Ir O     O         
       Pd   O  O  O Pd             
          Pd O  O                  
             O    Pd PO            
        PdO                        
          O Pd Pd   O  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      3.168182    2.501205   25.315560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.046478    2.736330   26.429508    ( 0.0000,  0.0000,  0.0000)
  74 O      2.891692    3.105084   27.562661    ( 0.0000,  0.0000,  0.0000)
  75 O      3.115762    2.886988   22.984627    ( 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  07:44:32  -1.91   +inf  -356.703953    4      1      
iter:   2  07:48:03  -2.45  -2.60  -359.923830    3      1      
iter:   3  07:51:33  -2.89  -1.80  -356.855672    3      1      
iter:   4  07:55:04  -3.11  -2.36  -356.655432    4      1      
iter:   5  07:59:03  -3.54  -2.95  -356.640415    3      1      
iter:   6  08:03:00  -3.87  -3.31  -356.642244    3      1      
iter:   7  08:06:57  -4.14  -3.34  -356.639063    3      1      
iter:   8  08:10:51  -4.33  -3.52  -356.638575    3      1      
iter:   9  08:14:21  -4.34  -3.43  -356.636564    3      1      
iter:  10  08:18:01  -4.57  -3.70  -356.636343    3      1      
iter:  11  08:21:57  -5.00  -3.74  -356.638216    3      1      
iter:  12  08:25:54  -5.41  -3.22  -356.636111    2      1      
iter:  13  08:29:51  -5.57  -3.73  -356.636245    2      1      
iter:  14  08:33:47  -5.71  -3.84  -356.635914    2      1      
iter:  15  08:37:19  -5.92  -3.80  -356.636170    2      1      
iter:  16  08:40:57  -6.19  -4.07  -356.635734    3      1      
iter:  17  08:44:54  -6.46  -3.92  -356.635986    2      1      
iter:  18  08:48:52  -6.59  -4.13  -356.636042    2      1      
iter:  19  08:52:47  -6.49  -3.99  -356.636274    3      1      
iter:  20  08:56:42  -6.73  -4.04  -356.635976    2      1      
iter:  21  09:00:11  -6.95  -4.31  -356.636177    2      1      
iter:  22  09:03:49  -7.17  -4.54  -356.636129    2      1      
iter:  23  09:07:46  -6.80  -4.45  -356.635998    2      1      
iter:  24  09:11:42  -6.94  -4.40  -356.636325    2      1      
iter:  25  09:15:34  -6.95  -4.38  -356.636125    2      1      
iter:  26  09:19:01  -7.60  -5.04  -356.636146    2      1      

Converged after 26 iterations.

Dipole moment: (-56.809572, -53.988774, -0.090111) |e|*Ang

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

Kinetic:        +55.024698
Potential:     -258.224871
External:        +0.000000
XC:            -174.477447
Entropy (-ST):   -2.190938
Local:          +22.136943
--------------------------
Free energy:   -357.731615
Extrapolated:  -356.636146

Fermi level: -6.93743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00154    0.14555
  0   345     -6.99117    0.14027
  0   346     -6.97824    0.13347
  0   347     -6.92811    0.10594

  1   344     -6.95630    0.24312
  1   345     -6.92259    0.20576
  1   346     -6.90981    0.19173
  1   347     -6.90345    0.18482



Forces in eV/Ang:
  0 O     0.00003   -0.02857    0.91038
  1 Pd    0.00007    0.00944   -0.17708
  2 Pd   -0.00014    0.03812    0.33790
  3 O    -1.44169   -0.00100   -0.72795
  4 O     1.44174   -0.00116   -0.72818
  5 O    -0.00070   -0.04927   -1.21102
  6 O     0.00050    0.00089    1.09121
  7 Pd   -0.00434   -0.03054    0.24938
  8 Pd   -0.00305    0.12334    0.74864
  9 O    -1.18655    0.00287    0.09270
 10 O     1.18665    0.00443    0.09173
 11 O    -0.00673    0.02017   -0.35860
 12 O     0.00195   -0.17858   -0.17869
 13 Pd   -0.00127    0.22559   -0.12967
 14 Pd   -0.00625   -0.04084   -0.00860
 15 O    -0.02536    0.01700   -0.00106
 16 O     0.01021    0.02114    0.01661
 17 O    -0.09513   -0.37011   -0.70554
 18 O     0.03996   -0.01849   -0.03028
 19 Pd   -0.01023    0.03796    0.17104
 20 Ir    0.39364    0.54130    1.68036
 21 O    -0.25422    0.30753    0.22448
 22 O     0.23634    0.30752    0.18698
 23 O    -0.01220   -0.02061   -0.14097
 24 O     0.00008    0.00944    0.89780
 25 Pd    0.00201   -0.04279   -0.18362
 26 Pd    0.00009   -0.00043    0.34046
 27 O    -1.44479    0.01635   -0.72646
 28 O     1.44506    0.01612   -0.72675
 29 O    -0.00489    0.03942   -1.18930
 30 O     0.00050   -0.00473    1.13646
 31 Pd   -0.00312    0.00329    0.23557
 32 Pd   -0.00941   -0.11537    0.42187
 33 O    -1.18953   -0.01165    0.07580
 34 O     1.19167   -0.00877    0.07586
 35 O    -0.00225   -0.02764   -0.35810
 36 O     0.00714   -0.03690    0.31481
 37 Pd    0.01604    0.14403   -0.05174
 38 Pd   -0.00582   -0.00291    0.00586
 39 O     0.01460    0.01558    0.02863
 40 O    -0.00772    0.01242    0.00596
 41 O    -0.03862    0.04929   -0.13460
 42 O     0.00258    0.02668    0.02243
 43 Pd   -0.11920    0.02433    0.05283
 44 Pd    0.15024   -0.14457   -1.00285
 45 O     0.57199    0.32670   -0.43021
 46 O    -0.48433    0.61000    0.13640
 47 O    -0.00200    0.06518   -0.01800
 48 O    -0.00061    0.02004    0.91035
 49 Pd    0.00242    0.03332   -0.17461
 50 Pd   -0.00024   -0.03859    0.33905
 51 O    -1.44929   -0.01491   -0.73085
 52 O     1.44951   -0.01446   -0.73090
 53 O    -0.00244    0.00267   -1.20497
 54 O     0.00107    0.00987    1.08615
 55 Pd   -0.00425    0.01476    0.26438
 56 Pd   -0.00043    0.00876    0.51861
 57 O    -1.19497    0.01402    0.09344
 58 O     1.19647    0.00964    0.09382
 59 O    -0.00698    0.05234   -0.34886
 60 O     0.00748    0.03889   -0.15383
 61 Pd    0.01067    0.00382   -0.10471
 62 Pd   -0.00146    0.01280    0.01866
 63 O     0.01697   -0.01316    0.00027
 64 O    -0.02227   -0.01359    0.00360
 65 O    -0.00327   -0.00581    0.01814
 66 O    -0.00168    0.00511   -0.03298
 67 Pd   -0.00799   -0.07166   -0.08302
 68 Pd   -0.00920    0.07702   -0.08537
 69 O    -0.13963   -0.35339    0.50884
 70 O     0.12933   -0.32879    0.50338
 71 O    -0.00352    0.00661   -0.01068
 72 N     0.08983   -0.44117    0.93179
 73 N    -0.14716    0.80376   -0.20529
 74 O     0.11824   -0.47982   -0.35874
 75 O    -0.44727   -1.12226   -1.29790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
          O      O   PdO           
            Pd   O                 
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
          Pd O  O                  
             O    Pd PO            
        PdO                        
          O Pd Pd   O  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      3.173534    2.485385   25.324580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.038748    2.768184   26.421691    ( 0.0000,  0.0000,  0.0000)
  74 O      2.891361    3.094594   27.571796    ( 0.0000,  0.0000,  0.0000)
  75 O      3.106140    2.853211   22.965482    ( 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  09:27:41  -2.03   +inf  -356.985116    3      1      
iter:   2  09:31:38  -2.17  -2.39  -364.936817    34     1      
iter:   3  09:35:36  -2.33  -1.64  -359.813771    4      1      
iter:   4  09:39:35  -2.97  -1.83  -356.895384    4      1      
iter:   5  09:43:33  -3.37  -2.48  -356.767640    4      1      
iter:   6  09:47:03  -3.84  -2.94  -356.754842    3      1      
iter:   7  09:50:40  -3.99  -2.93  -356.748260    3      1      
iter:   8  09:54:39  -4.40  -3.25  -356.742661    3      1      
iter:   9  09:58:36  -4.53  -3.32  -356.742494    3      1      
iter:  10  10:02:32  -4.71  -3.38  -356.748742    3      1      
iter:  11  10:06:25  -4.85  -2.96  -356.739993    2      1      
iter:  12  10:09:53  -5.08  -3.67  -356.739220    3      1      
iter:  13  10:13:40  -5.14  -3.74  -356.740460    3      1      
iter:  14  10:17:35  -5.45  -3.61  -356.739825    3      1      
iter:  15  10:21:31  -5.69  -3.54  -356.738664    2      1      
iter:  16  10:25:27  -5.76  -4.11  -356.739492    2      1      
iter:  17  10:29:21  -5.95  -3.83  -356.738894    2      1      
iter:  18  10:33:13  -6.21  -4.14  -356.738543    3      1      
iter:  19  10:36:41  -6.65  -4.20  -356.738752    2      1      
iter:  20  10:40:09  -6.70  -4.10  -356.738927    2      1      
iter:  21  10:43:58  -6.81  -4.01  -356.738691    2      1      
iter:  22  10:47:53  -6.70  -4.42  -356.738717    2      1      
iter:  23  10:51:48  -6.95  -4.26  -356.738995    2      1      
iter:  24  10:55:43  -7.20  -4.40  -356.738717    2      1      
iter:  25  10:59:27  -7.37  -4.55  -356.738837    2      1      
iter:  26  11:02:54  -7.20  -4.45  -356.738768    2      1      
iter:  27  11:06:23  -7.43  -4.64  -356.738900    2      1      

Converged after 27 iterations.

Dipole moment: (-56.810215, -53.981717, -0.091608) |e|*Ang

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

Kinetic:        +55.481852
Potential:     -258.635561
External:        +0.000000
XC:            -174.631856
Entropy (-ST):   -2.187593
Local:          +22.140462
--------------------------
Free energy:   -357.832697
Extrapolated:  -356.738900

Fermi level: -6.93830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00221    0.14546
  0   345     -6.99437    0.14147
  0   346     -6.97837    0.13308
  0   347     -6.92430    0.10335

  1   344     -6.95668    0.24259
  1   345     -6.92223    0.20441
  1   346     -6.90956    0.19051
  1   347     -6.90354    0.18399



Forces in eV/Ang:
  0 O     0.00005   -0.02796    0.90960
  1 Pd    0.00002    0.00936   -0.17548
  2 Pd   -0.00016    0.03809    0.33806
  3 O    -1.44185   -0.00096   -0.72814
  4 O     1.44188   -0.00112   -0.72839
  5 O    -0.00060   -0.04913   -1.21129
  6 O     0.00052    0.00088    1.09291
  7 Pd   -0.00435   -0.03043    0.24927
  8 Pd   -0.00290    0.12258    0.74971
  9 O    -1.18667    0.00279    0.09308
 10 O     1.18671    0.00442    0.09194
 11 O    -0.00673    0.02012   -0.35786
 12 O     0.00180   -0.18072   -0.18278
 13 Pd   -0.00264    0.22870   -0.13753
 14 Pd   -0.00653   -0.04180   -0.01058
 15 O    -0.02538    0.01678   -0.00051
 16 O     0.01007    0.02154    0.01746
 17 O    -0.11009   -0.34603   -0.71245
 18 O     0.04176   -0.01893   -0.03077
 19 Pd   -0.01145    0.03607    0.17109
 20 Ir    0.45646    0.45613    1.85070
 21 O    -0.26035    0.31365    0.22415
 22 O     0.23986    0.30868    0.18018
 23 O    -0.01442   -0.01958   -0.13831
 24 O     0.00008    0.00927    0.89722
 25 Pd    0.00203   -0.04398   -0.18228
 26 Pd    0.00009   -0.00039    0.34047
 27 O    -1.44491    0.01629   -0.72670
 28 O     1.44519    0.01607   -0.72701
 29 O    -0.00529    0.04030   -1.18757
 30 O     0.00048   -0.00482    1.13824
 31 Pd   -0.00309    0.00369    0.23578
 32 Pd   -0.00972   -0.11824    0.41678
 33 O    -1.18966   -0.01180    0.07590
 34 O     1.19178   -0.00889    0.07592
 35 O    -0.00227   -0.02745   -0.35795
 36 O     0.00884   -0.04326    0.32674
 37 Pd    0.01723    0.15226   -0.06414
 38 Pd   -0.00644   -0.00418    0.00452
 39 O     0.01371    0.01806    0.03006
 40 O    -0.00578    0.01398    0.00538
 41 O    -0.03945    0.03258   -0.13655
 42 O     0.00272    0.02695    0.02352
 43 Pd   -0.12914    0.01882    0.03708
 44 Pd    0.16058   -0.10127   -1.03495
 45 O     0.63673    0.38419   -0.47464
 46 O    -0.55682    0.71003    0.14394
 47 O    -0.00077    0.06464   -0.01231
 48 O    -0.00060    0.02002    0.90972
 49 Pd    0.00256    0.03398   -0.17308
 50 Pd   -0.00026   -0.03862    0.33942
 51 O    -1.44939   -0.01496   -0.73120
 52 O     1.44962   -0.01447   -0.73126
 53 O    -0.00272    0.00233   -1.20606
 54 O     0.00109    0.00998    1.08768
 55 Pd   -0.00428    0.01475    0.26441
 56 Pd   -0.00017    0.00986    0.51973
 57 O    -1.19517    0.01390    0.09395
 58 O     1.19665    0.00951    0.09430
 59 O    -0.00691    0.05228   -0.34877
 60 O     0.00799    0.03876   -0.15208
 61 Pd    0.01101    0.00635   -0.10825
 62 Pd   -0.00145    0.01289    0.01901
 63 O     0.01776   -0.01302    0.00017
 64 O    -0.02320   -0.01335    0.00365
 65 O    -0.00332   -0.00598    0.01574
 66 O    -0.00113    0.00592   -0.03276
 67 Pd   -0.00780   -0.07089   -0.08739
 68 Pd   -0.01128    0.07790   -0.07798
 69 O    -0.14261   -0.35851    0.51068
 70 O     0.13198   -0.33213    0.50448
 71 O    -0.00399    0.00689   -0.00894
 72 N     0.13690   -0.29232    0.49317
 73 N    -0.06261    0.36141    0.54965
 74 O     0.09621   -0.28709   -0.69229
 75 O    -0.47143   -1.22199   -1.25956

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.179068    2.469736   25.332827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.032706    2.794877   26.417617    ( 0.0000,  0.0000,  0.0000)
  74 O      2.891643    3.085554   27.577665    ( 0.0000,  0.0000,  0.0000)
  75 O      3.096204    2.821577   22.943108    ( 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  11:39:09  -2.14   +inf  -356.956282    3      1      
iter:   2  11:42:38  -2.45  -2.59  -359.667046    4      1      
iter:   3  11:46:07  -2.59  -1.84  -359.472633    3      1      
iter:   4  11:49:56  -3.07  -1.85  -356.867176    4      1      
iter:   5  11:53:50  -3.48  -2.84  -356.843518    3      1      
iter:   6  11:57:45  -3.99  -2.98  -356.832506    3      1      
iter:   7  12:01:41  -4.25  -3.11  -356.831680    3      1      
iter:   8  12:05:36  -4.61  -3.38  -356.827594    3      1      
iter:   9  12:09:31  -4.83  -3.58  -356.827493    3      1      
iter:  10  12:13:25  -4.89  -3.27  -356.832957    3      1      
iter:  11  12:16:53  -4.93  -3.14  -356.824365    3      1      
iter:  12  12:20:22  -4.93  -3.51  -356.825376    3      1      
iter:  13  12:24:15  -5.24  -3.61  -356.824992    3      1      
iter:  14  12:28:09  -5.59  -3.71  -356.824371    3      1      
iter:  15  12:32:03  -5.95  -3.90  -356.824095    2      1      
iter:  16  12:35:57  -6.32  -3.94  -356.824464    2      1      
iter:  17  12:39:29  -6.45  -4.18  -356.824199    2      1      
iter:  18  12:42:57  -6.49  -4.24  -356.824114    2      1      
iter:  19  12:46:29  -6.66  -4.10  -356.824527    2      1      
iter:  20  12:50:25  -6.76  -4.17  -356.824484    3      1      
iter:  21  12:54:20  -6.96  -4.16  -356.824235    2      1      
iter:  22  12:58:14  -7.07  -4.23  -356.824405    2      1      
iter:  23  13:02:07  -7.18  -4.36  -356.824527    2      1      
iter:  24  13:05:38  -7.16  -4.49  -356.824247    2      1      
iter:  25  13:09:04  -6.98  -4.24  -356.824495    2      1      
iter:  26  13:12:30  -7.13  -4.34  -356.824398    2      1      
iter:  27  13:16:22  -7.36  -4.64  -356.824604    2      1      
iter:  28  13:20:13  -7.47  -4.46  -356.824469    2      1      

Converged after 28 iterations.

Dipole moment: (-56.811213, -53.974474, -0.085313) |e|*Ang

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

Kinetic:        +55.749112
Potential:     -258.870773
External:        +0.000000
XC:            -174.750523
Entropy (-ST):   -2.183028
Local:          +22.139229
--------------------------
Free energy:   -357.915982
Extrapolated:  -356.824469

Fermi level: -6.93333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99713    0.14540
  0   345     -6.99099    0.14229
  0   346     -6.97269    0.13270
  0   347     -6.91528    0.10111

  1   344     -6.95130    0.24214
  1   345     -6.91653    0.20360
  1   346     -6.90390    0.18976
  1   347     -6.89799    0.18337



Forces in eV/Ang:
  0 O     0.00006   -0.02734    0.90939
  1 Pd   -0.00003    0.00925   -0.17375
  2 Pd   -0.00019    0.03807    0.33888
  3 O    -1.44240   -0.00094   -0.72744
  4 O     1.44242   -0.00110   -0.72771
  5 O    -0.00056   -0.04903   -1.21048
  6 O     0.00052    0.00088    1.08889
  7 Pd   -0.00436   -0.03024    0.24736
  8 Pd   -0.00276    0.12206    0.74860
  9 O    -1.18686    0.00278    0.09283
 10 O     1.18684    0.00447    0.09157
 11 O    -0.00660    0.02015   -0.35789
 12 O     0.00154   -0.18364   -0.18737
 13 Pd   -0.00425    0.23027   -0.14690
 14 Pd   -0.00698   -0.04263   -0.01363
 15 O    -0.02531    0.01672   -0.00018
 16 O     0.00974    0.02211    0.01806
 17 O    -0.12256   -0.32082   -0.72294
 18 O     0.04286   -0.01921   -0.03055
 19 Pd   -0.01318    0.03472    0.16598
 20 Ir    0.52700    0.36592    2.02398
 21 O    -0.26455    0.31993    0.21603
 22 O     0.24079    0.30949    0.16680
 23 O    -0.01645   -0.01864   -0.13934
 24 O     0.00009    0.00913    0.89713
 25 Pd    0.00202   -0.04499   -0.18079
 26 Pd    0.00012   -0.00035    0.34130
 27 O    -1.44542    0.01629   -0.72603
 28 O     1.44571    0.01606   -0.72637
 29 O    -0.00557    0.04122   -1.18431
 30 O     0.00045   -0.00486    1.13430
 31 Pd   -0.00307    0.00401    0.23418
 32 Pd   -0.00998   -0.12102    0.41045
 33 O    -1.18976   -0.01196    0.07539
 34 O     1.19187   -0.00900    0.07537
 35 O    -0.00231   -0.02727   -0.35861
 36 O     0.01005   -0.05022    0.33829
 37 Pd    0.01872    0.16029   -0.07835
 38 Pd   -0.00708   -0.00570    0.00211
 39 O     0.01284    0.02044    0.03068
 40 O    -0.00388    0.01537    0.00402
 41 O    -0.04065    0.01749   -0.14398
 42 O     0.00276    0.02653    0.02591
 43 Pd   -0.14110    0.01409    0.01555
 44 Pd    0.17243   -0.05937   -1.07022
 45 O     0.70890    0.44508   -0.53454
 46 O    -0.63848    0.82094    0.13209
 47 O     0.00030    0.06499   -0.01129
 48 O    -0.00058    0.01996    0.90959
 49 Pd    0.00269    0.03457   -0.17128
 50 Pd   -0.00027   -0.03866    0.34055
 51 O    -1.44989   -0.01504   -0.73055
 52 O     1.45014   -0.01451   -0.73063
 53 O    -0.00295    0.00191   -1.20601
 54 O     0.00110    0.01000    1.08335
 55 Pd   -0.00434    0.01468    0.26260
 56 Pd    0.00008    0.01093    0.51912
 57 O    -1.19530    0.01375    0.09393
 58 O     1.19676    0.00936    0.09419
 59 O    -0.00681    0.05221   -0.34955
 60 O     0.00814    0.03830   -0.15099
 61 Pd    0.01138    0.00877   -0.11389
 62 Pd   -0.00138    0.01327    0.01810
 63 O     0.01888   -0.01281   -0.00019
 64 O    -0.02445   -0.01312    0.00328
 65 O    -0.00321   -0.00681    0.01056
 66 O    -0.00107    0.00758   -0.03180
 67 Pd   -0.00774   -0.07079   -0.09256
 68 Pd   -0.01378    0.07978   -0.07252
 69 O    -0.14377   -0.36437    0.51477
 70 O     0.13275   -0.33478    0.50697
 71 O    -0.00457    0.00598   -0.00988
 72 N     0.04981   -0.05883    0.52605
 73 N     0.02008   -0.14719    0.53414
 74 O     0.03780   -0.05389   -0.71821
 75 O    -0.51669   -1.35172   -1.27276

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.183663    2.455389   25.342033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.027801    2.815637   26.414099    ( 0.0000,  0.0000,  0.0000)
  74 O      2.892080    3.078176   27.581837    ( 0.0000,  0.0000,  0.0000)
  75 O      3.085934    2.791630   22.918660    ( 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  13:31:53  -2.26   +inf  -357.653904    3      1      
iter:   2  13:35:21  -1.82  -2.13  -385.390906    34     1      
iter:   3  13:38:50  -2.09  -1.38  -358.852767    37     1      
iter:   4  13:42:38  -2.79  -1.92  -357.425524    4      1      
iter:   5  13:46:33  -3.16  -2.18  -356.930182    3      1      
iter:   6  13:50:29  -3.65  -2.88  -356.919751    3      1      
iter:   7  13:54:25  -4.13  -3.13  -356.908601    3      1      
iter:   8  13:58:09  -4.31  -3.05  -356.906472    3      1      
iter:   9  14:01:38  -4.81  -3.48  -356.910303    3      1      
iter:  10  14:05:07  -4.98  -3.10  -356.905476    3      1      
iter:  11  14:08:35  -5.30  -3.22  -356.902793    2      1      
iter:  12  14:12:20  -5.01  -3.53  -356.901786    3      1      
iter:  13  14:16:16  -5.10  -3.69  -356.899922    3      1      
iter:  14  14:20:13  -5.45  -3.61  -356.900634    3      1      
iter:  15  14:24:08  -5.56  -3.76  -356.902804    2      1      
iter:  16  14:27:43  -5.79  -3.40  -356.900570    2      1      
iter:  17  14:31:12  -6.02  -4.10  -356.900151    2      1      
iter:  18  14:34:40  -6.43  -3.77  -356.900478    2      1      
iter:  19  14:38:35  -6.63  -4.13  -356.900368    2      1      
iter:  20  14:42:29  -6.86  -4.22  -356.900474    2      1      
iter:  21  14:46:23  -6.84  -4.03  -356.900592    2      1      
iter:  22  14:50:12  -6.96  -4.28  -356.900754    2      1      
iter:  23  14:53:39  -7.16  -4.35  -356.900279    2      1      
iter:  24  14:57:06  -7.34  -4.16  -356.900541    2      1      
iter:  25  15:00:54  -7.14  -4.37  -356.900700    2      1      
iter:  26  15:04:47  -7.29  -4.40  -356.900646    2      1      
iter:  27  15:08:38  -7.26  -4.47  -356.900540    2      1      
iter:  28  15:12:29  -7.08  -4.50  -356.900999    2      1      
iter:  29  15:15:55  -7.27  -4.29  -356.900907    2      1      
iter:  30  15:19:21  -7.06  -4.25  -356.900730    2      1      
iter:  31  15:23:04  -7.40  -4.80  -356.900741    2      1      

Converged after 31 iterations.

Dipole moment: (-56.812146, -53.968985, -0.084953) |e|*Ang

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

Kinetic:        +56.188679
Potential:     -259.229522
External:        +0.000000
XC:            -174.908829
Entropy (-ST):   -2.176839
Local:          +22.137350
--------------------------
Free energy:   -357.989161
Extrapolated:  -356.900741

Fermi level: -6.93255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99719    0.14582
  0   345     -6.99066    0.14252
  0   346     -6.97102    0.13222
  0   347     -6.91084    0.09910

  1   344     -6.94993    0.24148
  1   345     -6.91563    0.20347
  1   346     -6.90278    0.18939
  1   347     -6.89680    0.18291



Forces in eV/Ang:
  0 O     0.00005   -0.02673    0.90823
  1 Pd   -0.00006    0.00912   -0.17252
  2 Pd   -0.00021    0.03803    0.33811
  3 O    -1.44204   -0.00093   -0.72754
  4 O     1.44202   -0.00107   -0.72783
  5 O    -0.00056   -0.04905   -1.21033
  6 O     0.00053    0.00082    1.09179
  7 Pd   -0.00440   -0.03011    0.24853
  8 Pd   -0.00260    0.12178    0.75001
  9 O    -1.18703    0.00267    0.09313
 10 O     1.18697    0.00441    0.09175
 11 O    -0.00656    0.02011   -0.35734
 12 O     0.00132   -0.18540   -0.19065
 13 Pd   -0.00647    0.23072   -0.15512
 14 Pd   -0.00753   -0.04330   -0.01510
 15 O    -0.02549    0.01641    0.00079
 16 O     0.00977    0.02244    0.01915
 17 O    -0.13583   -0.29195   -0.72742
 18 O     0.04446   -0.01924   -0.03177
 19 Pd   -0.01544    0.03160    0.16211
 20 Ir    0.60822    0.26040    2.19178
 21 O    -0.27018    0.32463    0.20881
 22 O     0.24344    0.30754    0.15467
 23 O    -0.01873   -0.01732   -0.13648
 24 O     0.00011    0.00898    0.89602
 25 Pd    0.00200   -0.04592   -0.17980
 26 Pd    0.00015   -0.00028    0.34053
 27 O    -1.44499    0.01628   -0.72616
 28 O     1.44530    0.01604   -0.72654
 29 O    -0.00581    0.04214   -1.18179
 30 O     0.00045   -0.00488    1.13739
 31 Pd   -0.00307    0.00434    0.23570
 32 Pd   -0.01016   -0.12384    0.40695
 33 O    -1.18985   -0.01204    0.07546
 34 O     1.19197   -0.00902    0.07540
 35 O    -0.00240   -0.02695   -0.35882
 36 O     0.01109   -0.05855    0.35067
 37 Pd    0.02050    0.16769   -0.09152
 38 Pd   -0.00781   -0.00713    0.00100
 39 O     0.01196    0.02299    0.03197
 40 O    -0.00204    0.01682    0.00320
 41 O    -0.04167    0.00086   -0.14576
 42 O     0.00302    0.02634    0.02715
 43 Pd   -0.15559    0.01115   -0.00390
 44 Pd    0.18583   -0.01642   -1.09786
 45 O     0.78884    0.51241   -0.60035
 46 O    -0.73013    0.94616    0.11848
 47 O     0.00125    0.06532   -0.00650
 48 O    -0.00056    0.01991    0.90850
 49 Pd    0.00280    0.03518   -0.17005
 50 Pd   -0.00029   -0.03868    0.34009
 51 O    -1.44949   -0.01511   -0.73072
 52 O     1.44976   -0.01453   -0.73082
 53 O    -0.00311    0.00155   -1.20702
 54 O     0.00113    0.01001    1.08595
 55 Pd   -0.00442    0.01461    0.26383
 56 Pd    0.00035    0.01211    0.52084
 57 O    -1.19547    0.01367    0.09451
 58 O     1.19690    0.00929    0.09468
 59 O    -0.00678    0.05212   -0.34982
 60 O     0.00821    0.03871   -0.14960
 61 Pd    0.01176    0.01099   -0.11751
 62 Pd   -0.00122    0.01350    0.01858
 63 O     0.01968   -0.01246    0.00010
 64 O    -0.02534   -0.01276    0.00333
 65 O    -0.00341   -0.00629    0.00856
 66 O    -0.00052    0.00906   -0.03195
 67 Pd   -0.00773   -0.07079   -0.09375
 68 Pd   -0.01631    0.07990   -0.06221
 69 O    -0.14665   -0.37130    0.51743
 70 O     0.13498   -0.33756    0.50814
 71 O    -0.00532    0.00445   -0.00772
 72 N    -0.04189    0.18816    0.33835
 73 N     0.12086   -0.48898    0.69243
 74 O    -0.00722    0.14005   -0.76089
 75 O    -0.58185   -1.55132   -1.29544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.187099    2.442536   25.350617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.024156    2.832961   26.411172    ( 0.0000,  0.0000,  0.0000)
  74 O      2.892762    3.071866   27.585050    ( 0.0000,  0.0000,  0.0000)
  75 O      3.075379    2.763219   22.892557    ( 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  15:31:44  -2.34   +inf  -357.404371    3      1      
iter:   2  15:35:25  -2.09  -2.28  -370.768598    37     1      
iter:   3  15:38:54  -2.24  -1.54  -359.939345    4      1      
iter:   4  15:42:23  -2.92  -1.84  -357.235265    4      1      
iter:   5  15:46:24  -3.35  -2.33  -356.991300    3      1      
iter:   6  15:50:20  -4.02  -3.06  -356.981529    3      1      
iter:   7  15:54:16  -4.12  -3.02  -356.981147    3      1      
iter:   8  15:58:12  -4.62  -3.23  -356.973318    3      1      
iter:   9  16:02:08  -4.86  -3.52  -356.976310    3      1      
iter:  10  16:06:03  -4.93  -3.25  -356.979433    3      1      
iter:  11  16:09:59  -5.05  -2.95  -356.971240    3      1      
iter:  12  16:13:54  -5.10  -3.73  -356.970843    3      1      
iter:  13  16:17:24  -5.22  -3.65  -356.969490    3      1      
iter:  14  16:20:53  -5.37  -3.73  -356.970135    2      1      
iter:  15  16:24:32  -5.82  -4.03  -356.968929    3      1      
iter:  16  16:28:30  -6.26  -3.83  -356.969499    2      1      
iter:  17  16:32:26  -6.52  -3.93  -356.969472    2      1      
iter:  18  16:36:22  -6.67  -4.03  -356.969722    2      1      
iter:  19  16:40:00  -6.84  -4.34  -356.969523    2      1      
iter:  20  16:43:28  -6.89  -4.09  -356.969734    2      1      
iter:  21  16:46:56  -7.03  -4.36  -356.969776    2      1      
iter:  22  16:50:53  -7.04  -4.45  -356.969854    2      1      
iter:  23  16:55:00  -7.16  -4.35  -356.969591    2      1      
iter:  24  16:59:07  -7.33  -4.49  -356.969798    2      1      
iter:  25  17:03:16  -7.74  -4.81  -356.969803    2      1      

Converged after 25 iterations.

Dipole moment: (-56.812819, -53.965056, -0.085997) |e|*Ang

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

Kinetic:        +56.877282
Potential:     -259.815290
External:        +0.000000
XC:            -175.086989
Entropy (-ST):   -2.169078
Local:          +22.139733
--------------------------
Free energy:   -358.054342
Extrapolated:  -356.969803

Fermi level: -6.93307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99885    0.14639
  0   345     -6.99089    0.14237
  0   346     -6.97069    0.13177
  0   347     -6.90891    0.09776

  1   344     -6.94997    0.24096
  1   345     -6.91625    0.20358
  1   346     -6.90296    0.18902
  1   347     -6.89654    0.18208



Forces in eV/Ang:
  0 O     0.00006   -0.02615    0.90827
  1 Pd   -0.00008    0.00895   -0.17100
  2 Pd   -0.00023    0.03799    0.33862
  3 O    -1.44217   -0.00094   -0.72790
  4 O     1.44214   -0.00106   -0.72822
  5 O    -0.00050   -0.04915   -1.21046
  6 O     0.00054    0.00082    1.09410
  7 Pd   -0.00449   -0.03017    0.24851
  8 Pd   -0.00240    0.12175    0.75029
  9 O    -1.18729    0.00245    0.09355
 10 O     1.18718    0.00424    0.09196
 11 O    -0.00658    0.02009   -0.35583
 12 O     0.00125   -0.18656   -0.19329
 13 Pd   -0.00902    0.22974   -0.16440
 14 Pd   -0.00761   -0.04400   -0.01672
 15 O    -0.02529    0.01604    0.00167
 16 O     0.00921    0.02256    0.02014
 17 O    -0.15220   -0.26432   -0.72485
 18 O     0.04770   -0.01979   -0.03210
 19 Pd   -0.01751    0.02812    0.15701
 20 Ir    0.69916    0.13604    2.33944
 21 O    -0.27478    0.32734    0.20595
 22 O     0.24542    0.30623    0.14337
 23 O    -0.02092   -0.01591   -0.13633
 24 O     0.00012    0.00883    0.89620
 25 Pd    0.00196   -0.04681   -0.17858
 26 Pd    0.00017   -0.00021    0.34097
 27 O    -1.44507    0.01627   -0.72654
 28 O     1.44540    0.01604   -0.72695
 29 O    -0.00619    0.04308   -1.18038
 30 O     0.00042   -0.00490    1.13975
 31 Pd   -0.00308    0.00482    0.23600
 32 Pd   -0.01027   -0.12675    0.40219
 33 O    -1.19012   -0.01205    0.07549
 34 O     1.19225   -0.00895    0.07538
 35 O    -0.00246   -0.02665   -0.35793
 36 O     0.01268   -0.06432    0.36151
 37 Pd    0.02181    0.17482   -0.10527
 38 Pd   -0.00830   -0.00825    0.00053
 39 O     0.01145    0.02577    0.03372
 40 O    -0.00005    0.01833    0.00234
 41 O    -0.04323   -0.01322   -0.14813
 42 O     0.00340    0.02692    0.02791
 43 Pd   -0.17096    0.00713   -0.02404
 44 Pd    0.19999    0.02452   -1.12762
 45 O     0.87162    0.58057   -0.65936
 46 O    -0.83581    1.08067    0.11137
 47 O     0.00320    0.06437   -0.00355
 48 O    -0.00053    0.01984    0.90869
 49 Pd    0.00287    0.03581   -0.16853
 50 Pd   -0.00031   -0.03874    0.34090
 51 O    -1.44958   -0.01516   -0.73118
 52 O     1.44986   -0.01455   -0.73131
 53 O    -0.00334    0.00110   -1.20831
 54 O     0.00117    0.01004    1.08807
 55 Pd   -0.00451    0.01456    0.26388
 56 Pd    0.00062    0.01329    0.52171
 57 O    -1.19578    0.01354    0.09489
 58 O     1.19719    0.00918    0.09504
 59 O    -0.00675    0.05199   -0.34905
 60 O     0.00865    0.03869   -0.14759
 61 Pd    0.01219    0.01369   -0.11913
 62 Pd   -0.00112    0.01343    0.01997
 63 O     0.02048   -0.01235    0.00002
 64 O    -0.02634   -0.01236    0.00344
 65 O    -0.00345   -0.00661    0.00661
 66 O     0.00026    0.01005   -0.03182
 67 Pd   -0.00710   -0.06995   -0.09889
 68 Pd   -0.01918    0.07808   -0.05455
 69 O    -0.14889   -0.37583    0.51586
 70 O     0.13666   -0.33975    0.50629
 71 O    -0.00601    0.00487   -0.00811
 72 N    -0.04827    0.36773    0.22033
 73 N     0.18830   -0.83985    0.80901
 74 O    -0.04105    0.31688   -0.79146
 75 O    -0.62919   -1.70784   -1.24239

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.190410    2.430408   25.358961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.021460    2.846917   26.408876    ( 0.0000,  0.0000,  0.0000)
  74 O      2.893759    3.066512   27.587415    ( 0.0000,  0.0000,  0.0000)
  75 O      3.064511    2.736061   22.865274    ( 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  17:11:44  -2.41   +inf  -357.347166    2      1      
iter:   2  17:15:16  -2.30  -2.41  -364.742114    36     1      
iter:   3  17:18:49  -2.37  -1.66  -360.407023    4      1      
iter:   4  17:22:21  -3.05  -1.82  -357.138684    4      1      
iter:   5  17:25:53  -3.44  -2.55  -357.065586    4      1      
iter:   6  17:29:26  -4.10  -2.96  -357.050124    3      1      
iter:   7  17:33:30  -4.30  -3.03  -357.047532    3      1      
iter:   8  17:37:39  -4.73  -3.43  -357.041947    3      1      
iter:   9  17:41:48  -4.94  -3.35  -357.042507    3      1      
iter:  10  17:45:38  -4.96  -3.69  -357.040540    3      1      
iter:  11  17:49:11  -5.05  -3.37  -357.044695    3      1      
iter:  12  17:52:44  -5.19  -3.30  -357.039831    2      1      
iter:  13  17:56:21  -5.41  -3.74  -357.040747    3      1      
iter:  14  18:00:34  -5.65  -3.75  -357.040348    2      1      
iter:  15  18:04:44  -6.04  -3.85  -357.039798    2      1      
iter:  16  18:08:52  -6.20  -4.17  -357.039763    2      1      
iter:  17  18:12:25  -6.47  -4.29  -357.039981    2      1      
iter:  18  18:15:57  -6.50  -4.32  -357.039869    2      1      
iter:  19  18:19:28  -6.58  -4.38  -357.040249    2      1      
iter:  20  18:23:00  -6.94  -4.40  -357.040346    2      1      
iter:  21  18:26:32  -7.01  -4.00  -357.039698    2      1      
iter:  22  18:30:19  -7.16  -4.21  -357.040129    2      1      
iter:  23  18:34:30  -7.37  -4.62  -357.039901    1      1      
iter:  24  18:38:37  -7.31  -4.59  -357.040156    2      1      
iter:  25  18:42:40  -7.47  -4.49  -357.039928    2      1      

Converged after 25 iterations.

Dipole moment: (-56.813694, -53.962250, -0.086301) |e|*Ang

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

Kinetic:        +57.544258
Potential:     -260.359553
External:        +0.000000
XC:            -175.284190
Entropy (-ST):   -2.159976
Local:          +22.139545
--------------------------
Free energy:   -358.119916
Extrapolated:  -357.039928

Fermi level: -6.93343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00045    0.14701
  0   345     -6.99065    0.14206
  0   346     -6.97032    0.13138
  0   347     -6.90787    0.09699

  1   344     -6.94918    0.23969
  1   345     -6.91662    0.20359
  1   346     -6.90297    0.18864
  1   347     -6.89598    0.18109



Forces in eV/Ang:
  0 O     0.00006   -0.02557    0.90763
  1 Pd   -0.00008    0.00892   -0.16952
  2 Pd   -0.00024    0.03788    0.33865
  3 O    -1.44242   -0.00087   -0.72721
  4 O     1.44235   -0.00098   -0.72755
  5 O    -0.00049   -0.04929   -1.20928
  6 O     0.00052    0.00073    1.09152
  7 Pd   -0.00458   -0.02995    0.24740
  8 Pd   -0.00221    0.12189    0.74923
  9 O    -1.18754    0.00248    0.09350
 10 O     1.18741    0.00430    0.09178
 11 O    -0.00648    0.02006   -0.35567
 12 O     0.00098   -0.18793   -0.19655
 13 Pd   -0.01150    0.22742   -0.17607
 14 Pd   -0.00840   -0.04455   -0.02097
 15 O    -0.02526    0.01580    0.00171
 16 O     0.00868    0.02304    0.02023
 17 O    -0.16490   -0.23487   -0.72601
 18 O     0.04932   -0.01966   -0.03169
 19 Pd   -0.02043    0.02537    0.15053
 20 Ir    0.79531    0.00909    2.49821
 21 O    -0.27754    0.33019    0.19393
 22 O     0.24554    0.30456    0.12773
 23 O    -0.02367   -0.01460   -0.13540
 24 O     0.00014    0.00862    0.89556
 25 Pd    0.00188   -0.04778   -0.17740
 26 Pd    0.00021   -0.00022    0.34094
 27 O    -1.44523    0.01614   -0.72591
 28 O     1.44559    0.01591   -0.72634
 29 O    -0.00638    0.04398   -1.17718
 30 O     0.00039   -0.00500    1.13743
 31 Pd   -0.00314    0.00495    0.23523
 32 Pd   -0.01025   -0.12964    0.39703
 33 O    -1.19025   -0.01235    0.07517
 34 O     1.19242   -0.00918    0.07500
 35 O    -0.00253   -0.02647   -0.35848
 36 O     0.01362   -0.07196    0.37236
 37 Pd    0.02396    0.18232   -0.12237
 38 Pd   -0.00904   -0.00987   -0.00272
 39 O     0.01045    0.02828    0.03401
 40 O     0.00181    0.01931    0.00030
 41 O    -0.04453   -0.02749   -0.15702
 42 O     0.00353    0.02659    0.03011
 43 Pd   -0.18875    0.00330   -0.04533
 44 Pd    0.21469    0.06395   -1.15553
 45 O     0.95529    0.64934   -0.73236
 46 O    -0.94181    1.22317    0.09271
 47 O     0.00468    0.06414   -0.00107
 48 O    -0.00050    0.01982    0.90812
 49 Pd    0.00291    0.03647   -0.16717
 50 Pd   -0.00034   -0.03864    0.34121
 51 O    -1.44976   -0.01518   -0.73056
 52 O     1.45005   -0.01450   -0.73071
 53 O    -0.00346    0.00066   -1.20836
 54 O     0.00119    0.01021    1.08517
 55 Pd   -0.00461    0.01452    0.26284
 56 Pd    0.00082    0.01467    0.52151
 57 O    -1.19593    0.01352    0.09508
 58 O     1.19732    0.00921    0.09518
 59 O    -0.00668    0.05207   -0.34975
 60 O     0.00866    0.03942   -0.14631
 61 Pd    0.01276    0.01612   -0.12439
 62 Pd   -0.00097    0.01389    0.01840
 63 O     0.02135   -0.01202   -0.00045
 64 O    -0.02732   -0.01200    0.00288
 65 O    -0.00305   -0.00689    0.00013
 66 O     0.00042    0.01188   -0.03091
 67 Pd   -0.00717   -0.06953   -0.10104
 68 Pd   -0.02229    0.07697   -0.04416
 69 O    -0.15066   -0.38189    0.52033
 70 O     0.13815   -0.34118    0.51053
 71 O    -0.00683    0.00407   -0.00745
 72 N    -0.06207    0.46911    0.12547
 73 N     0.26961   -1.08509    0.97925
 74 O    -0.07556    0.50521   -0.78993
 75 O    -0.66756   -1.83739   -1.17320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.193664    2.418148   25.367552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.019690    2.858807   26.407657    ( 0.0000,  0.0000,  0.0000)
  74 O      2.894906    3.062305   27.589473    ( 0.0000,  0.0000,  0.0000)
  75 O      3.053360    2.709737   22.837297    ( 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  18:51:46  -2.46   +inf  -357.785443    3      1      
iter:   2  18:55:53  -1.93  -2.18  -379.462517    35     1      
iter:   3  18:59:27  -2.17  -1.43  -359.006821    34     1      
iter:   4  19:03:03  -2.87  -1.93  -357.472985    4      1      
iter:   5  19:07:01  -3.32  -2.24  -357.125660    2      1      
iter:   6  19:11:17  -3.88  -3.06  -357.123663    3      1      
iter:   7  19:15:28  -4.33  -3.23  -357.113457    3      1      
iter:   8  19:19:40  -4.39  -3.11  -357.111854    3      1      
iter:   9  19:23:44  -5.03  -3.51  -357.111000    2      1      
iter:  10  19:27:18  -5.14  -3.57  -357.111630    3      1      
iter:  11  19:30:52  -5.14  -3.19  -357.110687    3      1      
iter:  12  19:34:42  -5.07  -3.44  -357.107697    3      1      
iter:  13  19:38:54  -5.02  -3.38  -357.108986    3      1      
iter:  14  19:43:02  -5.48  -3.68  -357.107552    3      1      
iter:  15  19:47:09  -5.92  -3.74  -357.107021    2      1      
iter:  16  19:51:13  -6.05  -3.97  -357.106897    2      1      
iter:  17  19:54:45  -6.34  -4.00  -357.106931    2      1      
iter:  18  19:58:18  -6.55  -4.11  -357.107042    2      1      
iter:  19  20:01:50  -6.54  -4.23  -357.107157    2      1      
iter:  20  20:05:22  -6.42  -3.99  -357.108487    2      1      
iter:  21  20:08:54  -6.73  -3.80  -357.107124    2      1      
iter:  22  20:12:26  -7.00  -4.37  -357.107476    2      1      
iter:  23  20:16:12  -7.02  -4.60  -357.107242    2      1      
iter:  24  20:20:28  -7.21  -4.60  -357.107418    2      1      
iter:  25  20:24:40  -7.47  -4.79  -357.107319    2      1      

Converged after 25 iterations.

Dipole moment: (-56.814819, -53.960824, -0.085671) |e|*Ang

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

Kinetic:        +58.384740
Potential:     -261.054060
External:        +0.000000
XC:            -175.502785
Entropy (-ST):   -2.149361
Local:          +22.139468
--------------------------
Free energy:   -358.181999
Extrapolated:  -357.107319

Fermi level: -6.93275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00073    0.14749
  0   345     -6.98933    0.14173
  0   346     -6.96898    0.13102
  0   347     -6.90634    0.09652

  1   344     -6.94682    0.23783
  1   345     -6.91610    0.20377
  1   346     -6.90201    0.18833
  1   347     -6.89402    0.17972



Forces in eV/Ang:
  0 O     0.00006   -0.02499    0.90779
  1 Pd   -0.00005    0.00860   -0.16807
  2 Pd   -0.00026    0.03778    0.33881
  3 O    -1.44273   -0.00100   -0.72726
  4 O     1.44263   -0.00109   -0.72763
  5 O    -0.00047   -0.04951   -1.20902
  6 O     0.00051    0.00065    1.09072
  7 Pd   -0.00471   -0.03015    0.24664
  8 Pd   -0.00202    0.12226    0.74821
  9 O    -1.18764    0.00216    0.09350
 10 O     1.18750    0.00400    0.09164
 11 O    -0.00641    0.01999   -0.35513
 12 O     0.00078   -0.18888   -0.19846
 13 Pd   -0.01422    0.22349   -0.18696
 14 Pd   -0.00876   -0.04502   -0.02331
 15 O    -0.02487    0.01545    0.00256
 16 O     0.00765    0.02308    0.02111
 17 O    -0.17781   -0.20501   -0.72080
 18 O     0.05208   -0.01979   -0.03120
 19 Pd   -0.02371    0.02168    0.14268
 20 Ir    0.90084   -0.13848    2.62528
 21 O    -0.27942    0.32966    0.18402
 22 O     0.24599    0.30140    0.11176
 23 O    -0.02660   -0.01316   -0.13498
 24 O     0.00015    0.00849    0.89583
 25 Pd    0.00178   -0.04839   -0.17625
 26 Pd    0.00024   -0.00003    0.34120
 27 O    -1.44551    0.01620   -0.72601
 28 O     1.44589    0.01597   -0.72647
 29 O    -0.00659    0.04488   -1.17537
 30 O     0.00035   -0.00486    1.13650
 31 Pd   -0.00318    0.00539    0.23475
 32 Pd   -0.01012   -0.13225    0.39194
 33 O    -1.19033   -0.01233    0.07484
 34 O     1.19254   -0.00907    0.07462
 35 O    -0.00262   -0.02600   -0.35854
 36 O     0.01460   -0.07764    0.38256
 37 Pd    0.02560    0.18926   -0.13837
 38 Pd   -0.00946   -0.01103   -0.00430
 39 O     0.00996    0.03099    0.03535
 40 O     0.00353    0.02040   -0.00081
 41 O    -0.04588   -0.04106   -0.16242
 42 O     0.00386    0.02678    0.03164
 43 Pd   -0.20814   -0.00024   -0.06678
 44 Pd    0.22972    0.10244   -1.18200
 45 O     1.03694    0.71932   -0.79764
 46 O    -1.05866    1.37773    0.07019
 47 O     0.00661    0.06356    0.00140
 48 O    -0.00047    0.01968    0.90844
 49 Pd    0.00290    0.03712   -0.16564
 50 Pd   -0.00038   -0.03875    0.34183
 51 O    -1.45007   -0.01518   -0.73062
 52 O     1.45038   -0.01446   -0.73079
 53 O    -0.00355    0.00017   -1.20944
 54 O     0.00123    0.01016    1.08370
 55 Pd   -0.00473    0.01452    0.26220
 56 Pd    0.00096    0.01581    0.52130
 57 O    -1.19608    0.01349    0.09517
 58 O     1.19747    0.00924    0.09526
 59 O    -0.00663    0.05188   -0.35001
 60 O     0.00869    0.03980   -0.14439
 61 Pd    0.01321    0.01889   -0.12751
 62 Pd   -0.00085    0.01388    0.01856
 63 O     0.02224   -0.01183   -0.00047
 64 O    -0.02841   -0.01149    0.00289
 65 O    -0.00278   -0.00708   -0.00300
 66 O     0.00092    0.01348   -0.03001
 67 Pd   -0.00667   -0.06865   -0.10386
 68 Pd   -0.02581    0.07366   -0.03396
 69 O    -0.15286   -0.38673    0.52012
 70 O     0.13996   -0.34230    0.51088
 71 O    -0.00761    0.00396   -0.00743
 72 N    -0.07838    0.65189    0.02769
 73 N     0.29331   -1.42421    0.94137
 74 O    -0.10752    0.66124   -0.74557
 75 O    -0.71140   -1.93718   -1.09556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.196695    2.406883   25.376001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.018293    2.867374   26.406171    ( 0.0000,  0.0000,  0.0000)
  74 O      2.896290    3.058879   27.591050    ( 0.0000,  0.0000,  0.0000)
  75 O      3.041788    2.684580   22.808432    ( 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  20:36:03  -2.53   +inf  -358.111955    3      1      
iter:   2  20:39:38  -1.80  -2.10  -388.330444    36     1      
iter:   3  20:43:51  -2.10  -1.36  -358.710971    37     1      
iter:   4  20:48:04  -2.77  -1.98  -357.548024    35     1      
iter:   5  20:52:13  -3.27  -2.25  -357.206421    3      1      
iter:   6  20:56:17  -3.77  -2.85  -357.201493    3      1      
iter:   7  20:59:51  -4.33  -3.06  -357.183661    3      1      
iter:   8  21:03:21  -4.35  -3.16  -357.179781    3      1      
iter:   9  21:06:50  -5.00  -3.37  -357.179271    2      1      
iter:  10  21:10:19  -5.07  -3.53  -357.178575    3      1      
iter:  11  21:13:50  -5.10  -3.62  -357.177205    2      1      
iter:  12  21:17:24  -5.06  -3.31  -357.178297    3      1      
iter:  13  21:21:29  -5.35  -3.56  -357.176927    3      1      
iter:  14  21:25:30  -5.48  -3.80  -357.176375    3      1      
iter:  15  21:29:30  -5.82  -3.76  -357.176138    3      1      
iter:  16  21:33:16  -6.08  -3.79  -357.176167    2      1      
iter:  17  21:36:43  -6.27  -4.16  -357.175913    2      1      
iter:  18  21:40:11  -6.85  -4.15  -357.176127    2      1      
iter:  19  21:43:39  -6.99  -4.18  -357.176297    2      1      
iter:  20  21:47:07  -6.74  -4.31  -357.176067    2      1      
iter:  21  21:51:02  -6.97  -4.33  -357.175973    2      1      
iter:  22  21:54:59  -6.97  -4.07  -357.176350    2      1      
iter:  23  21:58:56  -6.90  -4.54  -357.176300    2      1      
iter:  24  22:02:52  -6.99  -4.67  -357.176255    2      1      
iter:  25  22:06:38  -7.28  -4.83  -357.176498    2      1      
iter:  26  22:10:09  -7.97  -4.54  -357.176389    2      1      

Converged after 26 iterations.

Dipole moment: (-56.816421, -53.960616, -0.088707) |e|*Ang

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

Kinetic:        +59.332723
Potential:     -261.816108
External:        +0.000000
XC:            -175.764517
Entropy (-ST):   -2.137107
Local:          +22.140066
--------------------------
Free energy:   -358.244943
Extrapolated:  -357.176389

Fermi level: -6.93443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00316    0.14786
  0   345     -6.99060    0.14152
  0   346     -6.96993    0.13063
  0   347     -6.90712    0.09604

  1   344     -6.94678    0.23593
  1   345     -6.91823    0.20427
  1   346     -6.90365    0.18829
  1   347     -6.89426    0.17818



Forces in eV/Ang:
  0 O     0.00004   -0.02436    0.90587
  1 Pd    0.00002    0.00866   -0.16654
  2 Pd   -0.00027    0.03787    0.33883
  3 O    -1.44229   -0.00091   -0.72772
  4 O     1.44216   -0.00097   -0.72814
  5 O    -0.00048   -0.04992   -1.20893
  6 O     0.00047    0.00075    1.09751
  7 Pd   -0.00486   -0.03005    0.24905
  8 Pd   -0.00183    0.12325    0.74947
  9 O    -1.18752    0.00212    0.09438
 10 O     1.18739    0.00396    0.09240
 11 O    -0.00635    0.02012   -0.35429
 12 O     0.00070   -0.18881   -0.19906
 13 Pd   -0.01691    0.21898   -0.19646
 14 Pd   -0.00922   -0.04517   -0.02430
 15 O    -0.02457    0.01520    0.00412
 16 O     0.00664    0.02308    0.02252
 17 O    -0.18930   -0.17383   -0.71224
 18 O     0.05512   -0.01965   -0.03233
 19 Pd   -0.02735    0.01738    0.13506
 20 Ir    1.01464   -0.30455    2.72772
 21 O    -0.28171    0.32659    0.17515
 22 O     0.24824    0.29692    0.09702
 23 O    -0.02906   -0.01128   -0.13195
 24 O     0.00017    0.00821    0.89392
 25 Pd    0.00163   -0.04907   -0.17499
 26 Pd    0.00028   -0.00012    0.34122
 27 O    -1.44509    0.01619   -0.72643
 28 O     1.44551    0.01598   -0.72692
 29 O    -0.00672    0.04575   -1.17391
 30 O     0.00031   -0.00499    1.14332
 31 Pd   -0.00328    0.00570    0.23739
 32 Pd   -0.00984   -0.13510    0.38931
 33 O    -1.19028   -0.01237    0.07540
 34 O     1.19257   -0.00902    0.07516
 35 O    -0.00275   -0.02582   -0.35817
 36 O     0.01538   -0.08319    0.39264
 37 Pd    0.02743    0.19590   -0.15355
 38 Pd   -0.00981   -0.01235   -0.00487
 39 O     0.00947    0.03362    0.03751
 40 O     0.00527    0.02118   -0.00096
 41 O    -0.04719   -0.05534   -0.16350
 42 O     0.00447    0.02725    0.03183
 43 Pd   -0.22922   -0.00308   -0.08674
 44 Pd    0.24463    0.13995   -1.20530
 45 O     1.11368    0.78902   -0.85681
 46 O    -1.17851    1.54030    0.05250
 47 O     0.00858    0.06292    0.00585
 48 O    -0.00043    0.01959    0.90653
 49 Pd    0.00284    0.03752   -0.16422
 50 Pd   -0.00042   -0.03876    0.34209
 51 O    -1.44962   -0.01534   -0.73115
 52 O     1.44995   -0.01459   -0.73135
 53 O    -0.00351   -0.00023   -1.21081
 54 O     0.00128    0.01018    1.09049
 55 Pd   -0.00487    0.01426    0.26470
 56 Pd    0.00100    0.01700    0.52329
 57 O    -1.19610    0.01327    0.09615
 58 O     1.19748    0.00910    0.09626
 59 O    -0.00659    0.05187   -0.34973
 60 O     0.00851    0.04053   -0.14224
 61 Pd    0.01350    0.02139   -0.12854
 62 Pd   -0.00064    0.01374    0.01982
 63 O     0.02315   -0.01168    0.00004
 64 O    -0.02949   -0.01095    0.00329
 65 O    -0.00279   -0.00621   -0.00344
 66 O     0.00162    0.01468   -0.03070
 67 Pd   -0.00611   -0.06767   -0.10572
 68 Pd   -0.02949    0.06843   -0.02145
 69 O    -0.15713   -0.39203    0.51866
 70 O     0.14366   -0.34363    0.51050
 71 O    -0.00842    0.00356   -0.00520
 72 N    -0.04832    0.74597   -0.12978
 73 N     0.31360   -1.52411    1.08250
 74 O    -0.13349    0.77384   -0.74418
 75 O    -0.77084   -2.02801   -0.98184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.200030    2.395778   25.383876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.017083    2.875306   26.405234    ( 0.0000,  0.0000,  0.0000)
  74 O      2.897825    3.055792   27.592385    ( 0.0000,  0.0000,  0.0000)
  75 O      3.029622    2.660088   22.779240    ( 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  22:18:35  -2.57   +inf  -357.533048    3      1      
iter:   2  22:22:52  -2.50  -2.51  -360.287246    4      1      
iter:   3  22:27:06  -2.55  -1.84  -360.766249    4      1      
iter:   4  22:31:21  -3.14  -1.80  -357.286434    4      1      
iter:   5  22:35:37  -3.61  -2.88  -357.259391    3      1      
iter:   6  22:39:51  -4.26  -3.01  -357.250352    3      1      
iter:   7  22:43:38  -4.57  -3.20  -357.249895    3      1      
iter:   8  22:47:13  -5.05  -3.35  -357.247427    3      1      
iter:   9  22:50:49  -5.18  -3.56  -357.244990    3      1      
iter:  10  22:54:35  -5.03  -3.60  -357.245551    3      1      
iter:  11  22:58:57  -4.92  -3.67  -357.243072    3      1      
iter:  12  23:03:09  -5.01  -3.87  -357.242824    2      1      
iter:  13  23:07:26  -5.48  -3.82  -357.243272    3      1      
iter:  14  23:11:40  -5.86  -3.89  -357.243919    2      1      
iter:  15  23:15:27  -6.29  -3.73  -357.242691    2      1      
iter:  16  23:19:00  -6.69  -4.22  -357.242893    2      1      
iter:  17  23:22:34  -6.62  -4.28  -357.242854    2      1      
iter:  18  23:26:07  -6.60  -4.29  -357.242570    2      1      
iter:  19  23:30:16  -7.04  -4.27  -357.242904    2      1      
iter:  20  23:34:29  -7.14  -4.29  -357.243049    2      1      
iter:  21  23:38:40  -7.12  -4.24  -357.242752    2      1      
iter:  22  23:42:49  -6.80  -4.53  -357.242688    2      1      
iter:  23  23:47:00  -6.92  -4.40  -357.242800    2      1      
iter:  24  23:50:37  -7.27  -4.78  -357.242719    2      1      
iter:  25  23:54:11  -7.34  -4.77  -357.242926    2      1      
iter:  26  23:57:43  -7.61  -4.59  -357.242844    2      1      

Converged after 26 iterations.

Dipole moment: (-56.818109, -53.961046, -0.087507) |e|*Ang

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

Kinetic:        +60.263992
Potential:     -262.561884
External:        +0.000000
XC:            -176.023379
Entropy (-ST):   -2.123796
Local:          +22.140325
--------------------------
Free energy:   -358.304742
Extrapolated:  -357.242844

Fermi level: -6.93370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00251    0.14790
  0   345     -6.98936    0.14126
  0   346     -6.96870    0.13036
  0   347     -6.90634    0.09600

  1   344     -6.94512    0.23490
  1   345     -6.91764    0.20442
  1   346     -6.90273    0.18809
  1   347     -6.89179    0.17633



Forces in eV/Ang:
  0 O     0.00003   -0.02372    0.90510
  1 Pd    0.00012    0.00885   -0.16554
  2 Pd   -0.00026    0.03789    0.33806
  3 O    -1.44220   -0.00071   -0.72727
  4 O     1.44204   -0.00076   -0.72771
  5 O    -0.00050   -0.05030   -1.20726
  6 O     0.00041    0.00083    1.09543
  7 Pd   -0.00505   -0.02978    0.24798
  8 Pd   -0.00162    0.12440    0.74771
  9 O    -1.18756    0.00237    0.09436
 10 O     1.18746    0.00419    0.09229
 11 O    -0.00619    0.02029   -0.35388
 12 O     0.00043   -0.18914   -0.20005
 13 Pd   -0.01903    0.21312   -0.20783
 14 Pd   -0.00974   -0.04518   -0.02662
 15 O    -0.02409    0.01540    0.00498
 16 O     0.00511    0.02329    0.02310
 17 O    -0.19501   -0.14329   -0.70558
 18 O     0.05770   -0.01890   -0.03037
 19 Pd   -0.03153    0.01480    0.12469
 20 Ir    1.13086   -0.48674    2.79033
 21 O    -0.28022    0.32469    0.16003
 22 O     0.24705    0.29493    0.07655
 23 O    -0.03192   -0.00912   -0.13076
 24 O     0.00018    0.00787    0.89312
 25 Pd    0.00144   -0.04979   -0.17421
 26 Pd    0.00033   -0.00028    0.34038
 27 O    -1.44501    0.01604   -0.72596
 28 O     1.44547    0.01585   -0.72646
 29 O    -0.00674    0.04654   -1.17079
 30 O     0.00026   -0.00523    1.14148
 31 Pd   -0.00341    0.00576    0.23656
 32 Pd   -0.00942   -0.13799    0.38445
 33 O    -1.19037   -0.01272    0.07500
 34 O     1.19277   -0.00925    0.07472
 35 O    -0.00288   -0.02588   -0.35825
 36 O     0.01572   -0.08876    0.40233
 37 Pd    0.02939    0.20154   -0.16994
 38 Pd   -0.01007   -0.01411   -0.00645
 39 O     0.00934    0.03587    0.03887
 40 O     0.00652    0.02153   -0.00183
 41 O    -0.04867   -0.06747   -0.17245
 42 O     0.00527    0.02701    0.03425
 43 Pd   -0.25248   -0.00669   -0.10791
 44 Pd    0.25947    0.17625   -1.22743
 45 O     1.18539    0.85301   -0.91826
 46 O    -1.30640    1.70809    0.00831
 47 O     0.01084    0.06164    0.00831
 48 O    -0.00038    0.01952    0.90577
 49 Pd    0.00273    0.03794   -0.16342
 50 Pd   -0.00048   -0.03866    0.34147
 51 O    -1.44947   -0.01546   -0.73076
 52 O     1.44982   -0.01466   -0.73100
 53 O    -0.00340   -0.00070   -1.21027
 54 O     0.00132    0.01036    1.08845
 55 Pd   -0.00502    0.01400    0.26359
 56 Pd    0.00089    0.01839    0.52241
 57 O    -1.19605    0.01303    0.09629
 58 O     1.19744    0.00900    0.09642
 59 O    -0.00647    0.05205   -0.35000
 60 O     0.00793    0.04188   -0.13947
 61 Pd    0.01373    0.02382   -0.13148
 62 Pd   -0.00046    0.01406    0.01972
 63 O     0.02429   -0.01165    0.00061
 64 O    -0.03073   -0.01059    0.00381
 65 O    -0.00220   -0.00654   -0.00984
 66 O     0.00150    0.01634   -0.02936
 67 Pd   -0.00561   -0.06702   -0.10831
 68 Pd   -0.03351    0.06325   -0.00871
 69 O    -0.15716   -0.39556    0.52343
 70 O     0.14384   -0.34366    0.51632
 71 O    -0.00925    0.00345   -0.00475
 72 N    -0.09634    0.85810   -0.21835
 73 N     0.40600   -1.76378    1.13676
 74 O    -0.16255    0.88106   -0.70152
 75 O    -0.82033   -2.09761   -0.83717

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                 O Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.202828    2.384953   25.391920    ( 0.0000,  0.0000,  0.0000)
  73 N      3.017322    2.880729   26.404893    ( 0.0000,  0.0000,  0.0000)
  74 O      2.899552    3.053281   27.593431    ( 0.0000,  0.0000,  0.0000)
  75 O      3.016549    2.636659   22.749572    ( 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  00:06:41  -2.60   +inf  -357.884310    3      1      
iter:   2  00:10:55  -2.08  -2.25  -372.209092    35     1      
iter:   3  00:15:10  -2.29  -1.52  -359.290017    4      1      
iter:   4  00:19:10  -2.90  -1.94  -357.450042    4      1      
iter:   5  00:22:43  -3.62  -2.47  -357.325885    3      1      
iter:   6  00:26:17  -4.19  -3.22  -357.320610    2      1      
iter:   7  00:29:50  -4.47  -3.31  -357.312413    2      1      
iter:   8  00:33:53  -4.63  -3.40  -357.313090    3      1      
iter:   9  00:38:06  -5.24  -3.47  -357.311410    3      1      
iter:  10  00:42:17  -5.21  -3.56  -357.312235    3      1      
iter:  11  00:46:28  -5.18  -3.61  -357.310774    3      1      
iter:  12  00:50:32  -5.20  -3.36  -357.309887    2      1      
iter:  13  00:54:05  -5.07  -3.91  -357.310218    3      1      
iter:  14  00:57:38  -5.48  -3.75  -357.309731    2      1      
iter:  15  01:01:10  -5.92  -3.96  -357.308778    3      1      
iter:  16  01:05:05  -6.39  -3.98  -357.309586    3      1      
iter:  17  01:09:16  -6.64  -4.29  -357.309399    2      1      
iter:  18  01:13:24  -6.81  -4.30  -357.309370    2      1      
iter:  19  01:17:34  -6.89  -4.29  -357.309664    2      1      
iter:  20  01:21:44  -6.95  -4.34  -357.309398    2      1      
iter:  21  01:25:54  -7.09  -4.31  -357.309465    2      1      
iter:  22  01:29:43  -6.99  -4.48  -357.309688    2      1      
iter:  23  01:33:14  -7.01  -4.33  -357.309579    2      1      
iter:  24  01:36:44  -7.34  -4.67  -357.309464    2      1      
iter:  25  01:40:14  -7.45  -4.82  -357.309613    2      1      

Converged after 25 iterations.

Dipole moment: (-56.820505, -53.963038, -0.086043) |e|*Ang

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

Kinetic:        +61.680394
Potential:     -263.726362
External:        +0.000000
XC:            -176.348592
Entropy (-ST):   -2.109199
Local:          +22.139547
--------------------------
Free energy:   -358.364213
Extrapolated:  -357.309613

Fermi level: -6.93215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -7.00108    0.14796
  0   345     -6.98737    0.14103
  0   346     -6.96671    0.13012
  0   347     -6.90476    0.09599

  1   344     -6.94281    0.23405
  1   345     -6.91640    0.20476
  1   346     -6.90107    0.18796
  1   347     -6.88835    0.17431



Forces in eV/Ang:
  0 O     0.00001   -0.02316    0.90506
  1 Pd    0.00026    0.00872   -0.16506
  2 Pd   -0.00025    0.03783    0.33825
  3 O    -1.44246   -0.00082   -0.72796
  4 O     1.44227   -0.00085   -0.72843
  5 O    -0.00050   -0.05078   -1.20728
  6 O     0.00035    0.00082    1.09685
  7 Pd   -0.00523   -0.03004    0.24814
  8 Pd   -0.00144    0.12559    0.74732
  9 O    -1.18764    0.00209    0.09429
 10 O     1.18759    0.00386    0.09215
 11 O    -0.00618    0.02036   -0.35336
 12 O     0.00032   -0.18893   -0.20108
 13 Pd   -0.02028    0.20613   -0.21906
 14 Pd   -0.01031   -0.04536   -0.02884
 15 O    -0.02373    0.01517    0.00564
 16 O     0.00363    0.02263    0.02332
 17 O    -0.19955   -0.11568   -0.70153
 18 O     0.06150   -0.01847   -0.03018
 19 Pd   -0.03519    0.01080    0.11547
 20 Ir    1.24675   -0.68770    2.80792
 21 O    -0.27955    0.31749    0.14924
 22 O     0.24808    0.29069    0.06109
 23 O    -0.03358   -0.00700   -0.12739
 24 O     0.00019    0.00765    0.89313
 25 Pd    0.00123   -0.05021   -0.17404
 26 Pd    0.00037   -0.00015    0.34064
 27 O    -1.44529    0.01610   -0.72669
 28 O     1.44579    0.01593   -0.72719
 29 O    -0.00674    0.04735   -1.16985
 30 O     0.00023   -0.00508    1.14274
 31 Pd   -0.00354    0.00610    0.23693
 32 Pd   -0.00891   -0.14035    0.38078
 33 O    -1.19056   -0.01266    0.07466
 34 O     1.19308   -0.00909    0.07434
 35 O    -0.00302   -0.02547   -0.35809
 36 O     0.01611   -0.09278    0.40998
 37 Pd    0.03157    0.20696   -0.18737
 38 Pd   -0.01032   -0.01513   -0.00845
 39 O     0.00905    0.03828    0.03998
 40 O     0.00784    0.02195   -0.00304
 41 O    -0.04960   -0.07949   -0.17629
 42 O     0.00620    0.02733    0.03446
 43 Pd   -0.27814   -0.00987   -0.12650
 44 Pd    0.27391    0.21133   -1.24728
 45 O     1.24584    0.91378   -0.96806
 46 O    -1.42874    1.87358   -0.02144
 47 O     0.01334    0.06027    0.01263
 48 O    -0.00033    0.01932    0.90589
 49 Pd    0.00258    0.03844   -0.16298
 50 Pd   -0.00054   -0.03875    0.34202
 51 O    -1.44974   -0.01547   -0.73145
 52 O     1.45011   -0.01464   -0.73172
 53 O    -0.00324   -0.00116   -1.21159
 54 O     0.00141    0.01026    1.08933
 55 Pd   -0.00516    0.01391    0.26377
 56 Pd    0.00061    0.01942    0.52227
 57 O    -1.19633    0.01299    0.09630
 58 O     1.19774    0.00911    0.09648
 59 O    -0.00646    0.05191   -0.35010
 60 O     0.00753    0.04306   -0.13776
 61 Pd    0.01376    0.02627   -0.13333
 62 Pd   -0.00048    0.01386    0.01954
 63 O     0.02495   -0.01143    0.00043
 64 O    -0.03153   -0.00987    0.00362
 65 O    -0.00158   -0.00587   -0.01244
 66 O     0.00231    0.01759   -0.02928
 67 Pd   -0.00499   -0.06524   -0.11049
 68 Pd   -0.03769    0.05531    0.00367
 69 O    -0.15932   -0.39891    0.52037
 70 O     0.14611   -0.34365    0.51677
 71 O    -0.00996    0.00399   -0.00268
 72 N    -0.11576    0.91411   -0.38113
 73 N     0.43983   -1.93341    1.22505
 74 O    -0.18362    0.97093   -0.65584
 75 O    -0.82451   -2.19429   -0.65356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.205242    2.373769   25.399498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.018364    2.883689   26.405066    ( 0.0000,  0.0000,  0.0000)
  74 O      2.901632    3.051059   27.594244    ( 0.0000,  0.0000,  0.0000)
  75 O      3.003116    2.614015   22.719460    ( 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  01:49:23  -2.61   +inf  -357.804709    3      1      
iter:   2  01:53:33  -2.27  -2.35  -365.957600    37     1      
iter:   3  01:57:44  -2.42  -1.62  -359.670185    4      1      
iter:   4  02:01:56  -3.11  -1.90  -357.429117    4      1      
iter:   5  02:06:09  -3.71  -2.75  -357.401283    3      1      
iter:   6  02:10:23  -4.35  -3.08  -357.385545    3      1      
iter:   7  02:14:35  -4.56  -3.05  -357.380212    3      1      
iter:   8  02:18:46  -4.71  -3.47  -357.377621    3      1      
iter:   9  02:22:58  -5.04  -3.46  -357.380374    2      1      
iter:  10  02:27:08  -5.27  -3.36  -357.377075    3      1      
iter:  11  02:31:21  -5.01  -3.70  -357.375718    3      1      
iter:  12  02:35:13  -4.88  -3.84  -357.375319    3      1      
iter:  13  02:38:47  -5.20  -3.98  -357.374958    2      1      
iter:  14  02:42:20  -5.98  -4.15  -357.375174    2      1      
iter:  15  02:45:55  -6.43  -4.17  -357.375350    2      1      
iter:  16  02:49:41  -6.69  -4.10  -357.374849    2      1      
iter:  17  02:54:00  -6.80  -4.30  -357.374958    2      1      
iter:  18  02:58:07  -6.73  -4.33  -357.375093    2      1      
iter:  19  03:02:15  -6.82  -4.52  -357.374889    2      1      
iter:  20  03:06:24  -6.82  -4.43  -357.375079    2      1      
iter:  21  03:10:06  -7.20  -4.36  -357.375137    2      1      
iter:  22  03:13:38  -7.48  -4.58  -357.374982    2      1      

Converged after 22 iterations.

Dipole moment: (-56.822562, -53.965866, -0.082111) |e|*Ang

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

Kinetic:        +63.292461
Potential:     -265.050286
External:        +0.000000
XC:            -176.705356
Entropy (-ST):   -2.094355
Local:          +22.135376
--------------------------
Free energy:   -358.422159
Extrapolated:  -357.374982

Fermi level: -6.92891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99766    0.14787
  0   345     -6.98367    0.14079
  0   346     -6.96314    0.12994
  0   347     -6.90181    0.09614

  1   344     -6.93927    0.23372
  1   345     -6.91322    0.20482
  1   346     -6.89766    0.18777
  1   347     -6.88317    0.17226



Forces in eV/Ang:
  0 O     0.00002   -0.02267    0.90589
  1 Pd    0.00043    0.00897   -0.16310
  2 Pd   -0.00022    0.03767    0.33766
  3 O    -1.44239   -0.00071   -0.72649
  4 O     1.44217   -0.00072   -0.72697
  5 O    -0.00051   -0.05128   -1.20618
  6 O     0.00026    0.00060    1.09150
  7 Pd   -0.00540   -0.03014    0.24666
  8 Pd   -0.00128    0.12668    0.74582
  9 O    -1.18757    0.00209    0.09434
 10 O     1.18760    0.00382    0.09218
 11 O    -0.00606    0.02028   -0.35224
 12 O    -0.00008   -0.18923   -0.20229
 13 Pd   -0.02007    0.19851   -0.23094
 14 Pd   -0.01108   -0.04547   -0.03193
 15 O    -0.02323    0.01542    0.00552
 16 O     0.00190    0.02182    0.02239
 17 O    -0.19848   -0.08911   -0.71194
 18 O     0.06395   -0.01683   -0.02669
 19 Pd   -0.03937    0.00684    0.10340
 20 Ir    1.34883   -0.89993    2.77869
 21 O    -0.27343    0.31110    0.12830
 22 O     0.24386    0.28651    0.04038
 23 O    -0.03604   -0.00552   -0.12821
 24 O     0.00021    0.00728    0.89371
 25 Pd    0.00097   -0.05097   -0.17233
 26 Pd    0.00041   -0.00024    0.33992
 27 O    -1.44524    0.01585   -0.72534
 28 O     1.44579    0.01571   -0.72583
 29 O    -0.00673    0.04801   -1.16699
 30 O     0.00020   -0.00520    1.13803
 31 Pd   -0.00365    0.00606    0.23572
 32 Pd   -0.00827   -0.14275    0.37710
 33 O    -1.19056   -0.01307    0.07443
 34 O     1.19321   -0.00937    0.07411
 35 O    -0.00304   -0.02537   -0.35730
 36 O     0.01601   -0.09879    0.41897
 37 Pd    0.03391    0.21029   -0.20530
 38 Pd   -0.01062   -0.01619   -0.01094
 39 O     0.00849    0.04018    0.03927
 40 O     0.00865    0.02184   -0.00534
 41 O    -0.04968   -0.08985   -0.18693
 42 O     0.00700    0.02643    0.03764
 43 Pd   -0.30853   -0.01287   -0.14753
 44 Pd    0.28825    0.24790   -1.26936
 45 O     1.30557    0.97224   -1.02336
 46 O    -1.55044    2.03285   -0.07682
 47 O     0.01581    0.05896    0.01220
 48 O    -0.00030    0.01929    0.90664
 49 Pd    0.00240    0.03900   -0.16128
 50 Pd   -0.00060   -0.03852    0.34160
 51 O    -1.44962   -0.01540   -0.73004
 52 O     1.44999   -0.01453   -0.73033
 53 O    -0.00312   -0.00152   -1.21115
 54 O     0.00146    0.01064    1.08406
 55 Pd   -0.00530    0.01395    0.26229
 56 Pd    0.00010    0.02086    0.52098
 57 O    -1.19629    0.01317    0.09665
 58 O     1.19773    0.00945    0.09689
 59 O    -0.00637    0.05221   -0.34980
 60 O     0.00735    0.04602   -0.13494
 61 Pd    0.01363    0.02891   -0.13657
 62 Pd   -0.00063    0.01384    0.01886
 63 O     0.02582   -0.01103    0.00088
 64 O    -0.03247   -0.00911    0.00388
 65 O    -0.00040   -0.00584   -0.01641
 66 O     0.00189    0.01918   -0.02599
 67 Pd   -0.00447   -0.06283   -0.11412
 68 Pd   -0.04183    0.04692    0.01691
 69 O    -0.15997   -0.40054    0.52284
 70 O     0.14743   -0.34166    0.52143
 71 O    -0.01080    0.00443   -0.00479
 72 N    -0.10983    0.91042   -0.42860
 73 N     0.45806   -2.05397    1.27539
 74 O    -0.19815    1.04869   -0.59803
 75 O    -0.88250   -2.30445   -0.48311

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.207807    2.361640   25.407357    ( 0.0000,  0.0000,  0.0000)
  73 N      3.019650    2.886020   26.405548    ( 0.0000,  0.0000,  0.0000)
  74 O      2.903929    3.048955   27.595333    ( 0.0000,  0.0000,  0.0000)
  75 O      2.988915    2.591401   22.689678    ( 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  03:23:53  -2.57   +inf  -358.330066    4      1      
iter:   2  03:28:13  -1.86  -2.13  -383.776809    37     1      
iter:   3  03:32:24  -2.20  -1.39  -358.419784    37     1      
iter:   4  03:36:34  -2.77  -2.08  -357.607106    36     1      
iter:   5  03:40:45  -3.58  -2.50  -357.451198    3      1      
iter:   6  03:44:34  -3.96  -3.02  -357.458385    3      1      
iter:   7  03:48:06  -4.47  -2.97  -357.438134    3      1      
iter:   8  03:51:40  -4.51  -3.26  -357.434595    3      1      
iter:   9  03:55:14  -4.92  -3.23  -357.434236    3      1      
iter:  10  03:58:49  -5.09  -3.45  -357.431968    2      1      
iter:  11  04:02:49  -5.08  -3.60  -357.432846    3      1      
iter:  12  04:07:06  -5.19  -3.67  -357.433468    3      1      
iter:  13  04:11:18  -5.15  -3.19  -357.432309    3      1      
iter:  14  04:15:28  -5.29  -3.63  -357.431596    3      1      
iter:  15  04:19:16  -5.54  -3.92  -357.431213    2      1      
iter:  16  04:22:47  -6.00  -4.16  -357.431019    2      1      
iter:  17  04:26:19  -6.66  -4.18  -357.431235    2      1      
iter:  18  04:29:50  -6.59  -4.34  -357.431025    2      1      
iter:  19  04:33:22  -6.87  -4.29  -357.431561    2      1      
iter:  20  04:37:27  -6.63  -4.10  -357.431211    2      1      
iter:  21  04:41:40  -6.65  -4.39  -357.431231    2      1      
iter:  22  04:45:50  -6.85  -4.58  -357.431279    2      1      
iter:  23  04:49:57  -7.21  -4.75  -357.431312    2      1      
iter:  24  04:54:08  -7.52  -4.56  -357.431248    2      1      

Converged after 24 iterations.

Dipole moment: (-56.825382, -53.968796, -0.078105) |e|*Ang

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

Kinetic:        +64.913038
Potential:     -266.368442
External:        +0.000000
XC:            -177.068398
Entropy (-ST):   -2.079640
Local:          +22.132374
--------------------------
Free energy:   -358.471068
Extrapolated:  -357.431248

Fermi level: -6.92537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99411    0.14786
  0   345     -6.97978    0.14062
  0   346     -6.95931    0.12979
  0   347     -6.89873    0.09640

  1   344     -6.93548    0.23344
  1   345     -6.90979    0.20494
  1   346     -6.89399    0.18764
  1   347     -6.87771    0.17025



Forces in eV/Ang:
  0 O     0.00001   -0.02209    0.90518
  1 Pd    0.00063    0.00890   -0.16171
  2 Pd   -0.00019    0.03779    0.33794
  3 O    -1.44247   -0.00090   -0.72581
  4 O     1.44221   -0.00089   -0.72630
  5 O    -0.00052   -0.05177   -1.20475
  6 O     0.00014    0.00081    1.09082
  7 Pd   -0.00553   -0.03049    0.24669
  8 Pd   -0.00113    0.12838    0.74526
  9 O    -1.18727    0.00193    0.09424
 10 O     1.18737    0.00357    0.09212
 11 O    -0.00588    0.02056   -0.35208
 12 O    -0.00036   -0.18903   -0.20259
 13 Pd   -0.01794    0.19194   -0.23995
 14 Pd   -0.01209   -0.04532   -0.03218
 15 O    -0.02316    0.01588    0.00612
 16 O     0.00046    0.02089    0.02250
 17 O    -0.19025   -0.06525   -0.72061
 18 O     0.06596   -0.01529   -0.02408
 19 Pd   -0.04416    0.00358    0.09069
 20 Ir    1.44854   -1.14216    2.66253
 21 O    -0.26777    0.30268    0.11011
 22 O     0.24223    0.28065    0.01706
 23 O    -0.03895   -0.00354   -0.12724
 24 O     0.00021    0.00706    0.89322
 25 Pd    0.00072   -0.05097   -0.17107
 26 Pd    0.00045   -0.00003    0.34034
 27 O    -1.44541    0.01613   -0.72463
 28 O     1.44601    0.01601   -0.72510
 29 O    -0.00657    0.04870   -1.16426
 30 O     0.00015   -0.00498    1.13674
 31 Pd   -0.00378    0.00651    0.23572
 32 Pd   -0.00761   -0.14459    0.37401
 33 O    -1.19046   -0.01283    0.07410
 34 O     1.19327   -0.00902    0.07378
 35 O    -0.00315   -0.02502   -0.35744
 36 O     0.01549   -0.10226    0.42727
 37 Pd    0.03615    0.21284   -0.22046
 38 Pd   -0.01063   -0.01738   -0.01227
 39 O     0.00798    0.04195    0.04008
 40 O     0.00945    0.02149   -0.00575
 41 O    -0.05009   -0.10018   -0.19342
 42 O     0.00843    0.02567    0.04023
 43 Pd   -0.33912   -0.01459   -0.16728
 44 Pd    0.30042    0.28074   -1.28661
 45 O     1.35124    1.02448   -1.06228
 46 O    -1.67218    2.19159   -0.13977
 47 O     0.01819    0.05789    0.01304
 48 O    -0.00025    0.01895    0.90621
 49 Pd    0.00224    0.03916   -0.15992
 50 Pd   -0.00068   -0.03886    0.34213
 51 O    -1.44981   -0.01553   -0.72914
 52 O     1.45019   -0.01464   -0.72946
 53 O    -0.00287   -0.00197   -1.21036
 54 O     0.00151    0.01027    1.08269
 55 Pd   -0.00543    0.01366    0.26208
 56 Pd   -0.00066    0.02136    0.52012
 57 O    -1.19626    0.01290    0.09676
 58 O     1.19772    0.00939    0.09709
 59 O    -0.00621    0.05194   -0.35002
 60 O     0.00674    0.04792   -0.13164
 61 Pd    0.01305    0.03051   -0.13944
 62 Pd   -0.00084    0.01371    0.01861
 63 O     0.02627   -0.01092    0.00128
 64 O    -0.03302   -0.00852    0.00421
 65 O     0.00081   -0.00482   -0.01986
 66 O     0.00167    0.02069   -0.02391
 67 Pd   -0.00368   -0.06115   -0.11606
 68 Pd   -0.04584    0.03762    0.02833
 69 O    -0.16112   -0.40251    0.52413
 70 O     0.14921   -0.34138    0.52544
 71 O    -0.01157    0.00437   -0.00541
 72 N    -0.10726    0.97448   -0.55911
 73 N     0.47468   -2.18452    1.29998
 74 O    -0.21323    1.12206   -0.54881
 75 O    -0.88673   -2.35006   -0.16673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.210223    2.348975   25.415368    ( 0.0000,  0.0000,  0.0000)
  73 N      3.022260    2.884467   26.406641    ( 0.0000,  0.0000,  0.0000)
  74 O      2.906971    3.047419   27.595541    ( 0.0000,  0.0000,  0.0000)
  75 O      2.973294    2.570156   22.659601    ( 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  05:14:45  -2.53   +inf  -358.479213    4      1      
iter:   2  05:19:03  -1.81  -2.10  -387.088085    36     1      
iter:   3  05:23:14  -2.18  -1.36  -358.337746    37     1      
iter:   4  05:27:25  -2.77  -2.09  -357.645187    34     1      
iter:   5  05:31:35  -3.58  -2.52  -357.502955    3      1      
iter:   6  05:35:45  -3.89  -3.03  -357.516112    3      1      
iter:   7  05:39:34  -4.40  -2.86  -357.488868    3      1      
iter:   8  05:43:06  -4.50  -3.25  -357.485909    3      1      
iter:   9  05:46:39  -4.90  -3.19  -357.484929    2      1      
iter:  10  05:50:12  -5.14  -3.41  -357.482395    3      1      
iter:  11  05:54:18  -5.12  -3.52  -357.483355    3      1      
iter:  12  05:58:35  -5.29  -3.65  -357.484008    3      1      
iter:  13  06:02:46  -5.18  -3.24  -357.482629    3      1      
iter:  14  06:06:59  -5.14  -3.65  -357.481984    2      1      
iter:  15  06:11:07  -5.38  -3.92  -357.481788    3      1      
iter:  16  06:14:40  -5.89  -4.11  -357.481568    2      1      
iter:  17  06:18:13  -6.56  -4.05  -357.481796    2      1      
iter:  18  06:21:46  -6.49  -4.29  -357.481400    2      1      
iter:  19  06:25:39  -6.78  -4.06  -357.481833    2      1      
iter:  20  06:29:58  -6.78  -4.23  -357.481746    2      1      
iter:  21  06:34:06  -6.70  -4.51  -357.481714    2      1      
iter:  22  06:38:12  -6.76  -4.56  -357.481721    2      1      
iter:  23  06:42:15  -7.08  -4.72  -357.481801    2      1      
iter:  24  06:45:54  -7.27  -4.47  -357.481700    2      1      
iter:  25  06:49:25  -7.41  -4.80  -357.481890    2      1      

Converged after 25 iterations.

Dipole moment: (-56.829031, -53.971975, -0.074794) |e|*Ang

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

Kinetic:        +66.971430
Potential:     -268.041210
External:        +0.000000
XC:            -177.507672
Entropy (-ST):   -2.065560
Local:          +22.128342
--------------------------
Free energy:   -358.514669
Extrapolated:  -357.481890

Fermi level: -6.92223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.99117    0.14796
  0   345     -6.97644    0.14051
  0   346     -6.95594    0.12966
  0   347     -6.89611    0.09668

  1   344     -6.93206    0.23313
  1   345     -6.90683    0.20515
  1   346     -6.89078    0.18756
  1   347     -6.87286    0.16846



Forces in eV/Ang:
  0 O     0.00001   -0.02168    0.90367
  1 Pd    0.00083    0.00964   -0.16200
  2 Pd   -0.00013    0.03779    0.33651
  3 O    -1.44207   -0.00060   -0.72678
  4 O     1.44180   -0.00058   -0.72730
  5 O    -0.00055   -0.05232   -1.20525
  6 O     0.00000    0.00088    1.09438
  7 Pd   -0.00565   -0.03032    0.24819
  8 Pd   -0.00098    0.12984    0.74570
  9 O    -1.18698    0.00237    0.09431
 10 O     1.18717    0.00389    0.09223
 11 O    -0.00584    0.02075   -0.35175
 12 O    -0.00040   -0.18870   -0.20296
 13 Pd   -0.01394    0.18669   -0.24624
 14 Pd   -0.01286   -0.04526   -0.03068
 15 O    -0.02269    0.01692    0.00729
 16 O    -0.00140    0.01989    0.02272
 17 O    -0.17689   -0.04617   -0.73516
 18 O     0.06967   -0.01388   -0.02329
 19 Pd   -0.04809    0.00033    0.08122
 20 Ir    1.54694   -1.41857    2.44710
 21 O    -0.26439    0.29120    0.10137
 22 O     0.24338    0.27412   -0.00136
 23 O    -0.03984   -0.00092   -0.12205
 24 O     0.00019    0.00662    0.89142
 25 Pd    0.00047   -0.05184   -0.17158
 26 Pd    0.00048   -0.00038    0.33862
 27 O    -1.44511    0.01581   -0.72562
 28 O     1.44576    0.01572   -0.72606
 29 O    -0.00639    0.04916   -1.16377
 30 O     0.00010   -0.00531    1.14117
 31 Pd   -0.00392    0.00626    0.23724
 32 Pd   -0.00696   -0.14685    0.37216
 33 O    -1.19044   -0.01331    0.07403
 34 O     1.19341   -0.00940    0.07368
 35 O    -0.00331   -0.02530   -0.35702
 36 O     0.01507   -0.10429    0.43306
 37 Pd    0.03863    0.21380   -0.23319
 38 Pd   -0.01060   -0.01881   -0.01169
 39 O     0.00829    0.04296    0.04209
 40 O     0.00948    0.02063   -0.00538
 41 O    -0.05035   -0.11057   -0.19211
 42 O     0.01036    0.02536    0.04041
 43 Pd   -0.37206   -0.01599   -0.18079
 44 Pd    0.31269    0.31231   -1.29565
 45 O     1.37989    1.06781   -1.08194
 46 O    -1.78535    2.33941   -0.19456
 47 O     0.02058    0.05608    0.01764
 48 O    -0.00022    0.01897    0.90456
 49 Pd    0.00211    0.03943   -0.16060
 50 Pd   -0.00075   -0.03852    0.34060
 51 O    -1.44934   -0.01553   -0.73033
 52 O     1.44974   -0.01465   -0.73069
 53 O    -0.00259   -0.00213   -1.21117
 54 O     0.00160    0.01060    1.08684
 55 Pd   -0.00556    0.01351    0.26340
 56 Pd   -0.00160    0.02257    0.51996
 57 O    -1.19623    0.01281    0.09705
 58 O     1.19772    0.00949    0.09742
 59 O    -0.00612    0.05243   -0.34982
 60 O     0.00601    0.04994   -0.12967
 61 Pd    0.01213    0.03183   -0.13876
 62 Pd   -0.00113    0.01399    0.02027
 63 O     0.02703   -0.01087    0.00229
 64 O    -0.03384   -0.00786    0.00512
 65 O     0.00149   -0.00261   -0.01755
 66 O     0.00214    0.02164   -0.02379
 67 Pd   -0.00250   -0.05898   -0.11699
 68 Pd   -0.04944    0.02645    0.04180
 69 O    -0.16421   -0.40396    0.52119
 70 O     0.15272   -0.34129    0.52759
 71 O    -0.01220    0.00515   -0.00268
 72 N    -0.11793    0.95910   -0.72844
 73 N     0.46259   -2.23183    1.37721
 74 O    -0.22490    1.17877   -0.46272
 75 O    -0.89291   -2.20989    0.29983

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.212068    2.334883   25.423454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.027037    2.876258   26.409914    ( 0.0000,  0.0000,  0.0000)
  74 O      2.911130    3.047450   27.594256    ( 0.0000,  0.0000,  0.0000)
  75 O      2.954493    2.552121   22.629248    ( 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  06:57:28  -2.50   +inf  -357.908581    4      1      
iter:   2  07:01:11  -2.39  -2.40  -362.836050    34     1      
iter:   3  07:05:32  -2.56  -1.71  -359.458661    4      1      
iter:   4  07:09:44  -3.15  -1.93  -357.574953    4      1      
iter:   5  07:13:55  -3.84  -2.93  -357.560420    3      1      
iter:   6  07:18:06  -4.23  -3.04  -357.540407    3      1      
iter:   7  07:22:08  -4.60  -3.04  -357.534778    3      1      
iter:   8  07:25:42  -4.76  -3.43  -357.532127    3      1      
iter:   9  07:29:15  -5.22  -3.32  -357.532405    3      1      
iter:  10  07:32:48  -5.29  -3.38  -357.530217    3      1      
iter:  11  07:36:23  -4.90  -3.61  -357.529059    3      1      
iter:  12  07:40:43  -4.99  -3.76  -357.527790    3      1      
iter:  13  07:45:00  -4.98  -3.64  -357.529307    2      1      
iter:  14  07:49:09  -5.28  -3.74  -357.528262    3      1      
iter:  15  07:53:23  -5.56  -3.88  -357.528490    3      1      
iter:  16  07:57:34  -6.24  -4.09  -357.528415    2      1      
iter:  17  08:01:34  -6.53  -4.26  -357.528330    2      1      
iter:  18  08:05:07  -6.34  -4.35  -357.528200    2      1      
iter:  19  08:08:41  -6.72  -4.37  -357.528548    2      1      
iter:  20  08:12:13  -6.53  -4.26  -357.528212    3      1      
iter:  21  08:15:42  -7.05  -4.47  -357.528371    2      1      
iter:  22  08:19:45  -7.01  -4.33  -357.528261    2      1      
iter:  23  08:23:56  -7.29  -4.71  -357.528198    2      1      
iter:  24  08:27:59  -7.47  -4.70  -357.528213    2      1      

Converged after 24 iterations.

Dipole moment: (-56.833269, -53.976480, -0.065316) |e|*Ang

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

Kinetic:        +69.492699
Potential:     -270.073697
External:        +0.000000
XC:            -178.043058
Entropy (-ST):   -2.053631
Local:          +22.122658
--------------------------
Free energy:   -358.555028
Extrapolated:  -357.528213

Fermi level: -6.91464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.98342    0.14788
  0   345     -6.96860    0.14038
  0   346     -6.94805    0.12950
  0   347     -6.88933    0.09713

  1   344     -6.92477    0.23347
  1   345     -6.89899    0.20487
  1   346     -6.88312    0.18749
  1   347     -6.86427    0.16740



Forces in eV/Ang:
  0 O     0.00005   -0.02136    0.90247
  1 Pd    0.00101    0.00991   -0.16144
  2 Pd   -0.00007    0.03775    0.33544
  3 O    -1.44223   -0.00068   -0.72716
  4 O     1.44195   -0.00064   -0.72771
  5 O    -0.00055   -0.05272   -1.20466
  6 O    -0.00018    0.00089    1.09314
  7 Pd   -0.00571   -0.03075    0.24770
  8 Pd   -0.00092    0.13089    0.74499
  9 O    -1.18709    0.00235    0.09429
 10 O     1.18732    0.00379    0.09219
 11 O    -0.00572    0.02090   -0.35158
 12 O    -0.00070   -0.18944   -0.20415
 13 Pd   -0.00780    0.18308   -0.25375
 14 Pd   -0.01378   -0.04567   -0.03215
 15 O    -0.02176    0.01799    0.00759
 16 O    -0.00348    0.01825    0.02181
 17 O    -0.15891   -0.03869   -0.77020
 18 O     0.07289   -0.01255   -0.02232
 19 Pd   -0.05206   -0.00222    0.06910
 20 Ir    1.64597   -1.71685    2.11741
 21 O    -0.25870    0.28316    0.09380
 22 O     0.23934    0.26843   -0.01960
 23 O    -0.04145    0.00091   -0.11565
 24 O     0.00017    0.00641    0.89018
 25 Pd    0.00024   -0.05217   -0.17118
 26 Pd    0.00052   -0.00028    0.33743
 27 O    -1.44533    0.01583   -0.72604
 28 O     1.44603    0.01576   -0.72645
 29 O    -0.00634    0.04952   -1.16205
 30 O     0.00006   -0.00517    1.13997
 31 Pd   -0.00398    0.00642    0.23674
 32 Pd   -0.00635   -0.14804    0.36972
 33 O    -1.19077   -0.01339    0.07397
 34 O     1.19385   -0.00940    0.07357
 35 O    -0.00335   -0.02515   -0.35652
 36 O     0.01472   -0.10466    0.43728
 37 Pd    0.04225    0.21377   -0.24816
 38 Pd   -0.01078   -0.01946   -0.01444
 39 O     0.00906    0.04375    0.04302
 40 O     0.00844    0.01987   -0.00600
 41 O    -0.05090   -0.11805   -0.20122
 42 O     0.01259    0.02479    0.04007
 43 Pd   -0.41537   -0.01776   -0.19459
 44 Pd    0.32939    0.35146   -1.30459
 45 O     1.39853    1.09165   -1.08975
 46 O    -1.89118    2.46652   -0.26805
 47 O     0.02345    0.05462    0.02303
 48 O    -0.00020    0.01878    0.90344
 49 Pd    0.00207    0.03963   -0.16024
 50 Pd   -0.00080   -0.03858    0.33960
 51 O    -1.44951   -0.01549   -0.73064
 52 O     1.44993   -0.01462   -0.73105
 53 O    -0.00251   -0.00227   -1.21033
 54 O     0.00168    0.01053    1.08533
 55 Pd   -0.00569    0.01347    0.26259
 56 Pd   -0.00270    0.02298    0.51851
 57 O    -1.19658    0.01283    0.09736
 58 O     1.19810    0.00969    0.09772
 59 O    -0.00595    0.05246   -0.34972
 60 O     0.00590    0.05131   -0.12867
 61 Pd    0.01111    0.03296   -0.14176
 62 Pd   -0.00165    0.01405    0.01874
 63 O     0.02810   -0.01077    0.00260
 64 O    -0.03503   -0.00723    0.00535
 65 O     0.00284   -0.00215   -0.02007
 66 O     0.00214    0.02272   -0.02325
 67 Pd   -0.00160   -0.05621   -0.11931
 68 Pd   -0.05328    0.01690    0.05247
 69 O    -0.16311   -0.40297    0.52448
 70 O     0.15286   -0.33963    0.53325
 71 O    -0.01292    0.00621    0.00072
 72 N    -0.06149    0.82051   -0.96137
 73 N     0.41344   -2.11692    1.34930
 74 O    -0.23996    1.21458   -0.24450
 75 O    -0.88756   -2.07805    0.79426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.214401    2.317356   25.430537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.033687    2.862847   26.414368    ( 0.0000,  0.0000,  0.0000)
  74 O      2.916369    3.049286   27.593468    ( 0.0000,  0.0000,  0.0000)
  75 O      2.931761    2.536975   22.600027    ( 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  08:37:11  -2.43   +inf  -358.224107    4      1      
iter:   2  08:41:26  -2.03  -2.21  -374.423044    37     1      
iter:   3  08:45:01  -2.37  -1.48  -358.347806    35     1      
iter:   4  08:48:34  -2.98  -2.14  -357.637670    4      1      
iter:   5  08:52:07  -3.73  -2.73  -357.595568    3      1      
iter:   6  08:55:40  -4.10  -2.92  -357.584951    3      1      
iter:   7  08:59:48  -4.48  -2.98  -357.571693    3      1      
iter:   8  09:04:04  -4.78  -3.24  -357.568427    3      1      
iter:   9  09:08:16  -5.07  -3.33  -357.567769    3      1      
iter:  10  09:12:25  -5.05  -3.48  -357.565838    3      1      
iter:  11  09:16:36  -4.89  -3.63  -357.566802    3      1      
iter:  12  09:20:28  -4.99  -3.52  -357.565191    3      1      
iter:  13  09:24:01  -5.09  -3.47  -357.566415    2      1      
iter:  14  09:27:35  -5.48  -3.50  -357.565069    3      1      
iter:  15  09:31:10  -5.62  -3.98  -357.564972    3      1      
iter:  16  09:34:55  -6.01  -4.15  -357.564878    2      1      
iter:  17  09:39:14  -6.62  -4.14  -357.565047    2      1      
iter:  18  09:43:25  -6.59  -4.26  -357.564774    3      1      
iter:  19  09:47:36  -6.84  -4.27  -357.565145    2      1      
iter:  20  09:51:25  -6.68  -4.09  -357.564954    2      1      
iter:  21  09:54:56  -6.55  -4.47  -357.564939    2      1      
iter:  22  09:58:26  -6.62  -4.55  -357.564938    2      1      
iter:  23  10:01:49  -6.89  -4.67  -357.565036    2      1      
iter:  24  10:05:20  -7.21  -4.44  -357.564912    2      1      
iter:  25  10:09:08  -7.30  -4.87  -357.565094    2      1      
iter:  26  10:12:54  -7.71  -4.41  -357.564950    2      1      

Converged after 26 iterations.

Dipole moment: (-56.837881, -53.983311, -0.050980) |e|*Ang

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

Kinetic:        +72.390376
Potential:     -272.470193
External:        +0.000000
XC:            -178.575120
Entropy (-ST):   -2.043638
Local:          +22.111806
--------------------------
Free energy:   -358.586770
Extrapolated:  -357.564950

Fermi level: -6.90257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.97131    0.14786
  0   345     -6.95633    0.14028
  0   346     -6.93570    0.12935
  0   347     -6.87834    0.09771

  1   344     -6.91313    0.23394
  1   345     -6.88667    0.20460
  1   346     -6.87102    0.18746
  1   347     -6.85171    0.16690



Forces in eV/Ang:
  0 O     0.00011   -0.02118    0.90219
  1 Pd    0.00114    0.00987   -0.16071
  2 Pd   -0.00001    0.03775    0.33674
  3 O    -1.44253   -0.00100   -0.72733
  4 O     1.44225   -0.00094   -0.72790
  5 O    -0.00053   -0.05306   -1.20444
  6 O    -0.00041    0.00094    1.09347
  7 Pd   -0.00568   -0.03149    0.24738
  8 Pd   -0.00089    0.13157    0.74459
  9 O    -1.18686    0.00212    0.09387
 10 O     1.18709    0.00346    0.09176
 11 O    -0.00561    0.02107   -0.35183
 12 O    -0.00091   -0.19052   -0.20471
 13 Pd    0.00020    0.18284   -0.25843
 14 Pd   -0.01487   -0.04632   -0.03397
 15 O    -0.02214    0.01872    0.00700
 16 O    -0.00446    0.01628    0.02028
 17 O    -0.13776   -0.04402   -0.81280
 18 O     0.07730   -0.01110   -0.02053
 19 Pd   -0.05379   -0.00438    0.05845
 20 Ir    1.76397   -2.03835    1.66098
 21 O    -0.25723    0.27389    0.09109
 22 O     0.23564    0.26060   -0.03710
 23 O    -0.04075    0.00395   -0.11194
 24 O     0.00014    0.00638    0.89008
 25 Pd    0.00004   -0.05207   -0.17057
 26 Pd    0.00055    0.00009    0.33876
 27 O    -1.44573    0.01614   -0.72622
 28 O     1.44647    0.01609   -0.72661
 29 O    -0.00634    0.04985   -1.16118
 30 O    -0.00001   -0.00472    1.13974
 31 Pd   -0.00398    0.00686    0.23629
 32 Pd   -0.00597   -0.14829    0.36769
 33 O    -1.19074   -0.01313    0.07366
 34 O     1.19392   -0.00909    0.07317
 35 O    -0.00340   -0.02470   -0.35640
 36 O     0.01439   -0.10414    0.44040
 37 Pd    0.04751    0.21356   -0.26206
 38 Pd   -0.01096   -0.01963   -0.01848
 39 O     0.00912    0.04427    0.04450
 40 O     0.00829    0.01899   -0.00720
 41 O    -0.05241   -0.12514   -0.21085
 42 O     0.01566    0.02451    0.04035
 43 Pd   -0.46477   -0.02036   -0.20152
 44 Pd    0.34928    0.39199   -1.30790
 45 O     1.38502    1.09261   -1.07813
 46 O    -1.97072    2.56776   -0.32615
 47 O     0.02677    0.05275    0.02549
 48 O    -0.00018    0.01848    0.90347
 49 Pd    0.00215    0.03972   -0.15951
 50 Pd   -0.00085   -0.03895    0.34111
 51 O    -1.44990   -0.01545   -0.73055
 52 O     1.45036   -0.01461   -0.73102
 53 O    -0.00259   -0.00228   -1.20967
 54 O     0.00177    0.01008    1.08482
 55 Pd   -0.00581    0.01343    0.26185
 56 Pd   -0.00384    0.02241    0.51691
 57 O    -1.19679    0.01287    0.09716
 58 O     1.19835    0.00991    0.09743
 59 O    -0.00572    0.05216   -0.35004
 60 O     0.00588    0.05165   -0.12794
 61 Pd    0.00990    0.03312   -0.14505
 62 Pd   -0.00235    0.01389    0.01642
 63 O     0.02779   -0.01063    0.00227
 64 O    -0.03476   -0.00638    0.00500
 65 O     0.00431   -0.00105   -0.02312
 66 O     0.00247    0.02349   -0.02146
 67 Pd   -0.00067   -0.05268   -0.12203
 68 Pd   -0.05708    0.00830    0.05650
 69 O    -0.16436   -0.40271    0.52203
 70 O     0.15539   -0.33902    0.53492
 71 O    -0.01337    0.00738    0.00114
 72 N    -0.06428    0.84501   -1.06166
 73 N     0.42040   -2.09976    1.25267
 74 O    -0.25581    1.21642   -0.06946
 75 O    -0.88078   -1.82360    1.44511

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.216076    2.297409   25.437125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.045395    2.835562   26.422287    ( 0.0000,  0.0000,  0.0000)
  74 O      2.923927    3.053929   27.590411    ( 0.0000,  0.0000,  0.0000)
  75 O      2.902277    2.530440   22.573799    ( 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  10:21:18  -2.21   +inf  -358.367750    4      1      
iter:   2  10:25:10  -1.91  -2.15  -379.224348    37     1      
iter:   3  10:28:40  -2.31  -1.42  -358.216717    35     1      
iter:   4  10:32:03  -2.87  -2.16  -357.691929    4      1      
iter:   5  10:35:25  -3.58  -2.70  -357.645059    3      1      
iter:   6  10:38:48  -3.89  -2.88  -357.630640    2      1      
iter:   7  10:42:27  -4.24  -2.97  -357.620203    3      1      
iter:   8  10:46:20  -4.57  -3.15  -357.615657    3      1      
iter:   9  10:50:10  -4.70  -3.29  -357.613785    3      1      
iter:  10  10:54:00  -4.55  -3.45  -357.611819    3      1      
iter:  11  10:57:51  -4.53  -3.59  -357.610148    3      1      
iter:  12  11:01:29  -4.69  -3.53  -357.611568    3      1      
iter:  13  11:04:52  -4.95  -3.61  -357.611623    3      1      
iter:  14  11:08:15  -5.66  -3.52  -357.610315    2      1      
iter:  15  11:11:38  -5.67  -3.61  -357.610580    3      1      
iter:  16  11:15:01  -5.88  -3.99  -357.610570    3      1      
iter:  17  11:18:23  -6.02  -4.08  -357.610393    3      1      
iter:  18  11:22:06  -6.45  -4.04  -357.610648    2      1      
iter:  19  11:25:57  -6.37  -4.15  -357.610535    3      1      
iter:  20  11:29:47  -6.11  -4.02  -357.610221    3      1      
iter:  21  11:33:38  -6.36  -3.82  -357.610461    2      1      
iter:  22  11:37:14  -6.52  -4.34  -357.610385    2      1      
iter:  23  11:40:37  -6.68  -4.50  -357.610316    2      1      
iter:  24  11:44:00  -6.98  -4.49  -357.610474    2      1      
iter:  25  11:47:22  -7.32  -4.48  -357.610355    2      1      
iter:  26  11:50:40  -7.35  -4.56  -357.610231    2      1      
iter:  27  11:54:17  -7.61  -4.42  -357.610355    2      1      

Converged after 27 iterations.

Dipole moment: (-56.842861, -53.991560, -0.033331) |e|*Ang

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

Kinetic:        +75.470026
Potential:     -274.978217
External:        +0.000000
XC:            -179.184446
Entropy (-ST):   -2.036789
Local:          +22.100678
--------------------------
Free energy:   -358.628749
Extrapolated:  -357.610355

Fermi level: -6.88775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95664    0.14794
  0   345     -6.94169    0.14037
  0   346     -6.92018    0.12897
  0   347     -6.86424    0.09811

  1   344     -6.89899    0.23470
  1   345     -6.87165    0.20438
  1   346     -6.85652    0.18780
  1   347     -6.83699    0.16700



Forces in eV/Ang:
  0 O     0.00020   -0.02120    0.90041
  1 Pd    0.00119    0.01086   -0.16126
  2 Pd    0.00005    0.03786    0.33542
  3 O    -1.44233   -0.00051   -0.72818
  4 O     1.44206   -0.00044   -0.72878
  5 O    -0.00054   -0.05308   -1.20433
  6 O    -0.00061    0.00112    1.09432
  7 Pd   -0.00557   -0.03111    0.24822
  8 Pd   -0.00091    0.13151    0.74431
  9 O    -1.18674    0.00293    0.09403
 10 O     1.18690    0.00425    0.09180
 11 O    -0.00545    0.02142   -0.35205
 12 O    -0.00119   -0.19267   -0.20196
 13 Pd    0.00892    0.19131   -0.25580
 14 Pd   -0.01629   -0.04775   -0.03288
 15 O    -0.02274    0.02025    0.00728
 16 O    -0.00478    0.01534    0.01972
 17 O    -0.12038   -0.07108   -0.86665
 18 O     0.08183   -0.00995   -0.02030
 19 Pd   -0.05541   -0.00385    0.05398
 20 Ir    1.90986   -2.32961    1.13184
 21 O    -0.26188    0.27594    0.09759
 22 O     0.22917    0.24870   -0.04430
 23 O    -0.04266    0.00701   -0.10559
 24 O     0.00011    0.00607    0.88797
 25 Pd   -0.00010   -0.05280   -0.17111
 26 Pd    0.00059   -0.00048    0.33699
 27 O    -1.44562    0.01572   -0.72699
 28 O     1.44640    0.01567   -0.72738
 29 O    -0.00667    0.04967   -1.16057
 30 O    -0.00006   -0.00521    1.14177
 31 Pd   -0.00389    0.00626    0.23687
 32 Pd   -0.00592   -0.14884    0.36754
 33 O    -1.19077   -0.01369    0.07411
 34 O     1.19399   -0.00965    0.07348
 35 O    -0.00332   -0.02543   -0.35557
 36 O     0.01460   -0.10250    0.44237
 37 Pd    0.05606    0.21287   -0.27082
 38 Pd   -0.01173   -0.02009   -0.02063
 39 O     0.00988    0.04350    0.04901
 40 O     0.00724    0.01732   -0.00598
 41 O    -0.05515   -0.13225   -0.21623
 42 O     0.02012    0.02454    0.03900
 43 Pd   -0.53821   -0.02601   -0.19425
 44 Pd    0.38116    0.45157   -1.29892
 45 O     1.34904    1.05514   -1.04070
 46 O    -1.98730    2.60214   -0.31489
 47 O     0.03049    0.05109    0.03239
 48 O    -0.00018    0.01864    0.90135
 49 Pd    0.00245    0.03947   -0.16054
 50 Pd   -0.00087   -0.03845    0.33940
 51 O    -1.44956   -0.01551   -0.73156
 52 O     1.45005   -0.01468   -0.73208
 53 O    -0.00293   -0.00169   -1.20859
 54 O     0.00184    0.01047    1.08684
 55 Pd   -0.00598    0.01332    0.26240
 56 Pd   -0.00488    0.02211    0.51674
 57 O    -1.19680    0.01276    0.09749
 58 O     1.19837    0.00995    0.09754
 59 O    -0.00545    0.05280   -0.34962
 60 O     0.00630    0.05049   -0.12817
 61 Pd    0.00880    0.03225   -0.14709
 62 Pd   -0.00293    0.01466    0.01608
 63 O     0.02727   -0.01067    0.00325
 64 O    -0.03435   -0.00593    0.00584
 65 O     0.00545    0.00012   -0.02084
 66 O     0.00300    0.02382   -0.02047
 67 Pd   -0.00026   -0.04946   -0.11986
 68 Pd   -0.06180    0.00485    0.06184
 69 O    -0.16542   -0.40349    0.52283
 70 O     0.15780   -0.33845    0.53704
 71 O    -0.01427    0.00844    0.00562
 72 N     0.03709    0.52989   -1.30081
 73 N     0.30323   -1.78620    1.20942
 74 O    -0.23394    1.18398    0.18182
 75 O    -0.95996   -1.56873    2.00542

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.218389    2.273554   25.441380    ( 0.0000,  0.0000,  0.0000)
  73 N      3.058764    2.802875   26.431751    ( 0.0000,  0.0000,  0.0000)
  74 O      2.932789    3.060576   27.588030    ( 0.0000,  0.0000,  0.0000)
  75 O      2.867794    2.530092   22.553529    ( 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  12:21:13  -2.12   +inf  -357.829513    4      1      
iter:   2  12:24:41  -2.54  -2.54  -360.626419    3      1      
iter:   3  12:28:24  -2.83  -1.84  -358.103824    4      1      
iter:   4  12:32:05  -3.32  -2.24  -357.699974    4      1      
iter:   5  12:35:48  -3.78  -2.92  -357.669484    3      1      
iter:   6  12:39:31  -4.10  -3.16  -357.670999    3      1      
iter:   7  12:43:13  -4.47  -3.07  -357.662926    3      1      
iter:   8  12:46:54  -4.67  -3.47  -357.661699    3      1      
iter:   9  12:50:19  -4.77  -3.49  -357.665957    3      1      
iter:  10  12:53:38  -4.71  -3.09  -357.660363    3      1      
iter:  11  12:56:57  -4.57  -3.56  -357.658422    3      1      
iter:  12  13:00:15  -4.87  -3.63  -357.659054    2      1      
iter:  13  13:03:35  -5.33  -3.82  -357.658408    3      1      
iter:  14  13:06:54  -5.50  -4.02  -357.658772    2      1      
iter:  15  13:10:17  -5.93  -3.82  -357.658745    2      1      
iter:  16  13:13:59  -6.51  -3.95  -357.658774    2      1      
iter:  17  13:17:39  -6.56  -4.18  -357.658399    3      1      
iter:  18  13:21:20  -6.51  -4.09  -357.658689    2      1      
iter:  19  13:25:00  -6.46  -4.32  -357.658483    2      1      
iter:  20  13:28:42  -6.52  -4.30  -357.658481    2      1      
iter:  21  13:32:05  -6.73  -4.34  -357.658426    2      1      
iter:  22  13:35:23  -6.69  -4.61  -357.658430    2      1      
iter:  23  13:38:42  -7.11  -4.66  -357.658266    2      1      
iter:  24  13:42:00  -7.41  -4.55  -357.658421    2      1      

Converged after 24 iterations.

Dipole moment: (-56.846789, -54.002116, -0.013977) |e|*Ang

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

Kinetic:        +77.641793
Potential:     -276.788236
External:        +0.000000
XC:            -179.587147
Entropy (-ST):   -2.033222
Local:          +22.091780
--------------------------
Free energy:   -358.675032
Extrapolated:  -357.658421

Fermi level: -6.87183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94081    0.14798
  0   345     -6.92607    0.14052
  0   346     -6.90339    0.12850
  0   347     -6.84897    0.09847

  1   344     -6.88420    0.23595
  1   345     -6.85551    0.20413
  1   346     -6.84109    0.18833
  1   347     -6.82150    0.16745



Forces in eV/Ang:
  0 O     0.00032   -0.02141    0.90057
  1 Pd    0.00115    0.01078   -0.16045
  2 Pd    0.00008    0.03791    0.33521
  3 O    -1.44249   -0.00060   -0.72814
  4 O     1.44224   -0.00052   -0.72875
  5 O    -0.00048   -0.05285   -1.20351
  6 O    -0.00079    0.00121    1.09276
  7 Pd   -0.00539   -0.03138    0.24705
  8 Pd   -0.00095    0.13044    0.74177
  9 O    -1.18677    0.00304    0.09354
 10 O     1.18676    0.00442    0.09111
 11 O    -0.00525    0.02171   -0.35234
 12 O    -0.00147   -0.19613   -0.19765
 13 Pd    0.01618    0.20580   -0.24975
 14 Pd   -0.01770   -0.05004   -0.03247
 15 O    -0.02380    0.02090    0.00642
 16 O    -0.00426    0.01469    0.01914
 17 O    -0.11288   -0.11799   -0.91769
 18 O     0.08680   -0.00884   -0.01916
 19 Pd   -0.05506   -0.00091    0.04927
 20 Ir    2.07923   -2.54929    0.61231
 21 O    -0.26998    0.28772    0.10617
 22 O     0.21603    0.23427   -0.04784
 23 O    -0.04535    0.01024   -0.10699
 24 O     0.00007    0.00613    0.88818
 25 Pd   -0.00021   -0.05254   -0.17026
 26 Pd    0.00063   -0.00040    0.33673
 27 O    -1.44580    0.01583   -0.72690
 28 O     1.44661    0.01578   -0.72729
 29 O    -0.00729    0.04934   -1.15996
 30 O    -0.00010   -0.00500    1.14007
 31 Pd   -0.00372    0.00619    0.23537
 32 Pd   -0.00621   -0.14742    0.36672
 33 O    -1.19076   -0.01357    0.07401
 34 O     1.19397   -0.00956    0.07316
 35 O    -0.00312   -0.02549   -0.35472
 36 O     0.01552   -0.09860    0.44161
 37 Pd    0.06747    0.21349   -0.27793
 38 Pd   -0.01291   -0.01927   -0.02319
 39 O     0.01086    0.04258    0.05402
 40 O     0.00587    0.01622   -0.00460
 41 O    -0.05957   -0.13665   -0.22658
 42 O     0.02546    0.02512    0.03744
 43 Pd   -0.62738   -0.03501   -0.18152
 44 Pd    0.42120    0.52123   -1.28830
 45 O     1.27606    0.98037   -0.98104
 46 O    -1.93639    2.56761   -0.25350
 47 O     0.03521    0.04951    0.03330
 48 O    -0.00017    0.01858    0.90151
 49 Pd    0.00291    0.03920   -0.15977
 50 Pd   -0.00088   -0.03855    0.33923
 51 O    -1.44967   -0.01547   -0.73126
 52 O     1.45022   -0.01466   -0.73183
 53 O    -0.00361   -0.00088   -1.20686
 54 O     0.00189    0.01019    1.08506
 55 Pd   -0.00619    0.01333    0.26079
 56 Pd   -0.00563    0.02014    0.51559
 57 O    -1.19679    0.01273    0.09705
 58 O     1.19835    0.01008    0.09679
 59 O    -0.00510    0.05272   -0.34931
 60 O     0.00755    0.04629   -0.13080
 61 Pd    0.00810    0.03106   -0.15016
 62 Pd   -0.00322    0.01493    0.01578
 63 O     0.02628   -0.01063    0.00386
 64 O    -0.03354   -0.00579    0.00644
 65 O     0.00668   -0.00171   -0.02121
 66 O     0.00351    0.02355   -0.01889
 67 Pd   -0.00022   -0.04615   -0.12274
 68 Pd   -0.06711    0.00705    0.05739
 69 O    -0.16379   -0.40425    0.51919
 70 O     0.15783   -0.33857    0.53300
 71 O    -0.01519    0.00955    0.00453
 72 N     0.07455    0.39945   -1.27366
 73 N     0.14855   -1.46815    0.99876
 74 O    -0.18516    1.10742    0.27170
 75 O    -1.04597   -1.25739    2.43964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.220691    2.249563   25.444414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.072085    2.767000   26.441457    ( 0.0000,  0.0000,  0.0000)
  74 O      2.942644    3.068700   27.584446    ( 0.0000,  0.0000,  0.0000)
  75 O      2.830323    2.536547   22.541110    ( 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  13:55:45  -2.06   +inf  -357.809114    4      1      
iter:   2  13:59:26  -2.61  -2.64  -360.241685    4      1      
iter:   3  14:03:08  -2.98  -1.86  -357.787465    4      1      
iter:   4  14:06:52  -3.40  -2.63  -357.760055    4      1      
iter:   5  14:10:35  -3.74  -2.83  -357.724878    3      1      
iter:   6  14:14:16  -4.08  -3.21  -357.723156    2      1      
iter:   7  14:17:39  -4.42  -3.21  -357.721137    3      1      
iter:   8  14:20:57  -4.53  -3.48  -357.719455    3      1      
iter:   9  14:24:16  -4.35  -3.61  -357.718681    3      1      
iter:  10  14:27:34  -4.54  -3.45  -357.717805    3      1      
iter:  11  14:30:53  -5.15  -3.58  -357.718723    3      1      
iter:  12  14:34:12  -5.55  -3.76  -357.716949    3      1      
iter:  13  14:37:31  -5.81  -3.69  -357.717668    3      1      
iter:  14  14:41:13  -5.83  -4.11  -357.717699    2      1      
iter:  15  14:44:55  -6.20  -3.93  -357.717724    2      1      
iter:  16  14:48:38  -6.72  -4.10  -357.717637    2      1      
iter:  17  14:52:20  -6.44  -4.27  -357.717855    2      1      
iter:  18  14:55:58  -6.35  -4.25  -357.717118    3      1      
iter:  19  14:59:17  -6.37  -4.03  -357.717586    3      1      
iter:  20  15:02:35  -6.57  -4.41  -357.717499    2      1      
iter:  21  15:05:54  -7.00  -4.51  -357.717534    2      1      
iter:  22  15:09:13  -7.36  -4.39  -357.717470    2      1      
iter:  23  15:12:31  -7.28  -4.70  -357.717507    2      1      
iter:  24  15:15:49  -7.27  -4.73  -357.717314    2      1      
iter:  25  15:19:11  -7.61  -4.55  -357.717461    2      1      

Converged after 25 iterations.

Dipole moment: (-56.850558, -54.014494, 0.003357) |e|*Ang

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

Kinetic:        +79.065155
Potential:     -278.003925
External:        +0.000000
XC:            -179.850703
Entropy (-ST):   -2.032432
Local:          +22.088228
--------------------------
Free energy:   -358.733677
Extrapolated:  -357.717461

Fermi level: -6.85711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.92657    0.14822
  0   345     -6.91184    0.14078
  0   346     -6.88753    0.12788
  0   347     -6.83408    0.09838

  1   344     -6.87065    0.23725
  1   345     -6.84082    0.20417
  1   346     -6.82726    0.18930
  1   347     -6.80796    0.16868



Forces in eV/Ang:
  0 O     0.00041   -0.02196    0.90013
  1 Pd    0.00101    0.00992   -0.16018
  2 Pd    0.00009    0.03772    0.33518
  3 O    -1.44228   -0.00103   -0.72815
  4 O     1.44204   -0.00093   -0.72876
  5 O    -0.00036   -0.05236   -1.20284
  6 O    -0.00088    0.00105    1.09481
  7 Pd   -0.00517   -0.03199    0.24775
  8 Pd   -0.00101    0.12834    0.74001
  9 O    -1.18677    0.00260    0.09348
 10 O     1.18658    0.00409    0.09074
 11 O    -0.00505    0.02167   -0.35285
 12 O    -0.00213   -0.20100   -0.18975
 13 Pd    0.01919    0.22417   -0.23999
 14 Pd   -0.01908   -0.05327   -0.03299
 15 O    -0.02542    0.02114    0.00591
 16 O    -0.00276    0.01486    0.01896
 17 O    -0.11589   -0.17976   -0.95041
 18 O     0.09100   -0.00896   -0.02083
 19 Pd   -0.05120    0.00292    0.05109
 20 Ir    2.23774   -2.65394    0.20887
 21 O    -0.28810    0.31181    0.11766
 22 O     0.20099    0.21478   -0.04131
 23 O    -0.05081    0.01213   -0.10807
 24 O     0.00004    0.00649    0.88780
 25 Pd   -0.00027   -0.05184   -0.16995
 26 Pd    0.00068    0.00006    0.33676
 27 O    -1.44549    0.01609   -0.72696
 28 O     1.44632    0.01599   -0.72739
 29 O    -0.00805    0.04871   -1.16038
 30 O    -0.00013   -0.00439    1.14156
 31 Pd   -0.00343    0.00620    0.23573
 32 Pd   -0.00698   -0.14445    0.36805
 33 O    -1.19057   -0.01317    0.07447
 34 O     1.19373   -0.00920    0.07338
 35 O    -0.00282   -0.02510   -0.35375
 36 O     0.01690   -0.09275    0.43940
 37 Pd    0.08115    0.21749   -0.28243
 38 Pd   -0.01461   -0.01696   -0.02709
 39 O     0.01158    0.04103    0.06031
 40 O     0.00479    0.01515   -0.00202
 41 O    -0.06465   -0.14021   -0.23289
 42 O     0.03152    0.02620    0.03441
 43 Pd   -0.72942   -0.04563   -0.15691
 44 Pd    0.46614    0.59842   -1.27023
 45 O     1.18092    0.88214   -0.89552
 46 O    -1.78666    2.43578   -0.05544
 47 O     0.03900    0.04902    0.03602
 48 O    -0.00017    0.01857    0.90117
 49 Pd    0.00348    0.03916   -0.15949
 50 Pd   -0.00085   -0.03874    0.33930
 51 O    -1.44946   -0.01521   -0.73092
 52 O     1.45007   -0.01441   -0.73155
 53 O    -0.00438    0.00020   -1.20586
 54 O     0.00189    0.00978    1.08595
 55 Pd   -0.00642    0.01368    0.26124
 56 Pd   -0.00580    0.01720    0.51644
 57 O    -1.19670    0.01302    0.09679
 58 O     1.19825    0.01044    0.09613
 59 O    -0.00484    0.05239   -0.34885
 60 O     0.00885    0.03989   -0.13460
 61 Pd    0.00809    0.02916   -0.15325
 62 Pd   -0.00346    0.01465    0.01449
 63 O     0.02407   -0.01050    0.00430
 64 O    -0.03152   -0.00555    0.00672
 65 O     0.00694   -0.00350   -0.01682
 66 O     0.00430    0.02287   -0.01821
 67 Pd   -0.00143   -0.04230   -0.12215
 68 Pd   -0.07370    0.01346    0.04804
 69 O    -0.16377   -0.40638    0.51562
 70 O     0.16023   -0.33842    0.52635
 71 O    -0.01640    0.00988    0.00494
 72 N     0.13661    0.25679   -1.20168
 73 N     0.08114   -1.12388    0.90334
 74 O    -0.19090    0.90105    0.34882
 75 O    -1.21289   -0.96201    2.54424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.223253    2.227235   25.447069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.084719    2.733539   26.450752    ( 0.0000,  0.0000,  0.0000)
  74 O      2.951475    3.075792   27.581409    ( 0.0000,  0.0000,  0.0000)
  75 O      2.792156    2.544772   22.532412    ( 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  15:27:16  -2.10   +inf  -357.797816    3      1      
iter:   2  15:30:59  -2.87  -3.01  -357.909465    3      1      
iter:   3  15:34:42  -3.32  -2.48  -357.800266    2      1      
iter:   4  15:38:13  -3.58  -2.82  -357.792925    3      1      
iter:   5  15:41:32  -3.88  -3.06  -357.781290    3      1      
iter:   6  15:44:51  -4.23  -3.17  -357.778934    3      1      
iter:   7  15:48:09  -4.53  -3.48  -357.777781    3      1      
iter:   8  15:51:28  -4.60  -3.57  -357.777774    3      1      
iter:   9  15:54:46  -4.42  -3.35  -357.777090    3      1      
iter:  10  15:58:05  -4.99  -3.30  -357.777023    3      1      
iter:  11  16:01:24  -5.14  -3.69  -357.775038    3      1      
iter:  12  16:04:43  -5.41  -3.66  -357.775730    3      1      
iter:  13  16:08:23  -5.69  -3.73  -357.775571    2      1      
iter:  14  16:12:07  -5.93  -3.83  -357.775534    2      1      
iter:  15  16:15:46  -6.38  -4.15  -357.775527    2      1      
iter:  16  16:19:28  -6.31  -3.97  -357.776282    2      1      
iter:  17  16:23:10  -6.42  -3.89  -357.775305    3      1      
iter:  18  16:26:52  -6.52  -4.06  -357.775721    3      1      
iter:  19  16:30:33  -6.45  -4.33  -357.775670    2      1      
iter:  20  16:34:13  -6.55  -4.35  -357.775666    2      1      
iter:  21  16:37:54  -6.81  -4.18  -357.775600    2      1      
iter:  22  16:41:22  -7.10  -4.37  -357.775633    2      1      
iter:  23  16:44:40  -6.81  -4.56  -357.775222    2      1      
iter:  24  16:47:59  -7.13  -4.29  -357.775533    2      1      
iter:  25  16:51:17  -7.64  -4.70  -357.775502    2      1      

Converged after 25 iterations.

Dipole moment: (-56.853477, -54.027481, 0.017637) |e|*Ang

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

Kinetic:        +79.967846
Potential:     -278.808577
External:        +0.000000
XC:            -180.007110
Entropy (-ST):   -2.032643
Local:          +22.088661
--------------------------
Free energy:   -358.791823
Extrapolated:  -357.775502

Fermi level: -6.84509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.91475    0.14832
  0   345     -6.90044    0.14110
  0   346     -6.87443    0.12730
  0   347     -6.82196    0.09832

  1   344     -6.85959    0.23831
  1   345     -6.82885    0.20422
  1   346     -6.81622    0.19037
  1   347     -6.79773    0.17056



Forces in eV/Ang:
  0 O     0.00050   -0.02227    0.90051
  1 Pd    0.00080    0.01019   -0.15909
  2 Pd    0.00007    0.03804    0.33621
  3 O    -1.44219   -0.00048   -0.72753
  4 O     1.44197   -0.00034   -0.72813
  5 O    -0.00022   -0.05176   -1.20120
  6 O    -0.00094    0.00142    1.09262
  7 Pd   -0.00494   -0.03121    0.24721
  8 Pd   -0.00102    0.12676    0.73686
  9 O    -1.18687    0.00336    0.09362
 10 O     1.18648    0.00497    0.09057
 11 O    -0.00483    0.02221   -0.35364
 12 O    -0.00301   -0.20567   -0.18029
 13 Pd    0.01908    0.24343   -0.23090
 14 Pd   -0.02005   -0.05611   -0.03537
 15 O    -0.02716    0.02193    0.00499
 16 O    -0.00102    0.01640    0.01891
 17 O    -0.12438   -0.24409   -0.96637
 18 O     0.09498   -0.00884   -0.02165
 19 Pd   -0.04559    0.00930    0.05403
 20 Ir    2.38954   -2.71360   -0.13516
 21 O    -0.30916    0.34431    0.12973
 22 O     0.18230    0.19374   -0.03071
 23 O    -0.05795    0.01316   -0.11235
 24 O     0.00002    0.00635    0.88793
 25 Pd   -0.00032   -0.05170   -0.16867
 26 Pd    0.00072   -0.00061    0.33763
 27 O    -1.44543    0.01579   -0.72610
 28 O     1.44626    0.01564   -0.72656
 29 O    -0.00888    0.04784   -1.16004
 30 O    -0.00019   -0.00505    1.14013
 31 Pd   -0.00310    0.00543    0.23488
 32 Pd   -0.00798   -0.14267    0.36892
 33 O    -1.19047   -0.01348    0.07502
 34 O     1.19356   -0.00953    0.07370
 35 O    -0.00244   -0.02607   -0.35295
 36 O     0.01850   -0.08737    0.43662
 37 Pd    0.09530    0.22189   -0.28793
 38 Pd   -0.01625   -0.01543   -0.03164
 39 O     0.01203    0.03870    0.06616
 40 O     0.00402    0.01393    0.00032
 41 O    -0.07040   -0.14304   -0.24044
 42 O     0.03838    0.02677    0.03200
 43 Pd   -0.83995   -0.05644   -0.13269
 44 Pd    0.51287    0.67831   -1.25189
 45 O     1.07390    0.78032   -0.79547
 46 O    -1.59795    2.26011    0.18636
 47 O     0.04303    0.04774    0.03681
 48 O    -0.00017    0.01886    0.90099
 49 Pd    0.00402    0.03846   -0.15865
 50 Pd   -0.00079   -0.03828    0.33993
 51 O    -1.44916   -0.01540   -0.73030
 52 O     1.44986   -0.01461   -0.73096
 53 O    -0.00527    0.00142   -1.20399
 54 O     0.00183    0.01009    1.08519
 55 Pd   -0.00665    0.01346    0.26073
 56 Pd   -0.00561    0.01491    0.51716
 57 O    -1.19642    0.01277    0.09663
 58 O     1.19793    0.01025    0.09556
 59 O    -0.00459    0.05277   -0.34848
 60 O     0.01035    0.03283   -0.13857
 61 Pd    0.00852    0.02701   -0.15663
 62 Pd   -0.00366    0.01498    0.01299
 63 O     0.02177   -0.01069    0.00514
 64 O    -0.02945   -0.00568    0.00736
 65 O     0.00746   -0.00679   -0.01359
 66 O     0.00449    0.02211   -0.01725
 67 Pd   -0.00272   -0.03898   -0.12192
 68 Pd   -0.08043    0.02232    0.03602
 69 O    -0.16225   -0.40771    0.51454
 70 O     0.16145   -0.33929    0.51968
 71 O    -0.01759    0.01014    0.00402
 72 N     0.16115    0.11131   -1.08790
 73 N     0.01076   -0.87025    0.81684
 74 O    -0.10577    0.71932    0.34048
 75 O    -1.33509   -0.65622    2.53429

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.225904    2.205562   25.449874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.096574    2.701837   26.459769    ( 0.0000,  0.0000,  0.0000)
  74 O      2.960295    3.082238   27.578435    ( 0.0000,  0.0000,  0.0000)
  75 O      2.753747    2.552827   22.524679    ( 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  17:00:18  -2.14   +inf  -357.862647    2      1      
iter:   2  17:03:38  -2.89  -2.98  -358.235340    3      1      
iter:   3  17:06:57  -3.31  -2.23  -357.867021    3      1      
iter:   4  17:10:16  -3.60  -2.83  -357.854320    3      1      
iter:   5  17:13:34  -3.93  -3.04  -357.840297    3      1      
iter:   6  17:16:56  -4.30  -3.23  -357.838588    3      1      
iter:   7  17:20:16  -4.58  -3.43  -357.837256    2      1      
iter:   8  17:23:50  -4.60  -3.59  -357.841797    2      1      
iter:   9  17:27:33  -4.47  -3.17  -357.836047    3      1      
iter:  10  17:31:15  -4.95  -3.40  -357.835084    2      1      
iter:  11  17:34:57  -5.40  -3.99  -357.835709    3      1      
iter:  12  17:38:40  -5.68  -3.85  -357.834633    3      1      
iter:  13  17:42:22  -6.09  -3.86  -357.835096    3      1      
iter:  14  17:46:04  -6.47  -4.09  -357.835335    2      1      
iter:  15  17:49:46  -6.85  -4.12  -357.835046    2      1      
iter:  16  17:53:05  -6.81  -3.99  -357.835165    2      1      
iter:  17  17:56:24  -6.61  -4.18  -357.835365    2      1      
iter:  18  17:59:42  -6.71  -4.31  -357.835051    2      1      
iter:  19  18:03:01  -6.99  -4.31  -357.835199    2      1      
iter:  20  18:06:19  -6.99  -4.48  -357.835231    2      1      
iter:  21  18:09:40  -6.83  -4.31  -357.834976    2      1      
iter:  22  18:13:22  -7.01  -3.96  -357.835023    2      1      
iter:  23  18:17:03  -7.31  -4.75  -357.835072    2      1      
iter:  24  18:20:43  -7.57  -4.72  -357.834964    2      1      

Converged after 24 iterations.

Dipole moment: (-56.856177, -54.042436, 0.030730) |e|*Ang

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

Kinetic:        +80.574564
Potential:     -279.356473
External:        +0.000000
XC:            -180.122040
Entropy (-ST):   -2.033125
Local:          +22.085547
--------------------------
Free energy:   -358.851527
Extrapolated:  -357.834964

Fermi level: -6.83372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.90381    0.14853
  0   345     -6.88965    0.14140
  0   346     -6.86204    0.12674
  0   347     -6.81024    0.09813

  1   344     -6.84880    0.23895
  1   345     -6.81770    0.20447
  1   346     -6.80597    0.19158
  1   347     -6.78862    0.17295



Forces in eV/Ang:
  0 O     0.00056   -0.02277    0.90031
  1 Pd    0.00059    0.00912   -0.15781
  2 Pd    0.00004    0.03792    0.33710
  3 O    -1.44216   -0.00086   -0.72752
  4 O     1.44197   -0.00068   -0.72811
  5 O     0.00001   -0.05128   -1.19975
  6 O    -0.00097    0.00130    1.09502
  7 Pd   -0.00469   -0.03141    0.24762
  8 Pd   -0.00102    0.12473    0.73421
  9 O    -1.18703    0.00295    0.09375
 10 O     1.18644    0.00469    0.09043
 11 O    -0.00461    0.02221   -0.35455
 12 O    -0.00378   -0.21023   -0.17043
 13 Pd    0.01700    0.26082   -0.22312
 14 Pd   -0.02088   -0.05906   -0.03851
 15 O    -0.02865    0.02174    0.00406
 16 O     0.00091    0.01766    0.01933
 17 O    -0.13780   -0.30442   -0.97027
 18 O     0.09911   -0.00883   -0.02285
 19 Pd   -0.03733    0.01501    0.05723
 20 Ir    2.53483   -2.76514   -0.45000
 21 O    -0.33307    0.37853    0.14113
 22 O     0.16187    0.16810   -0.01801
 23 O    -0.06493    0.01332   -0.11553
 24 O    -0.00000    0.00669    0.88776
 25 Pd   -0.00037   -0.05066   -0.16745
 26 Pd    0.00077   -0.00034    0.33885
 27 O    -1.44535    0.01607   -0.72608
 28 O     1.44617    0.01587   -0.72657
 29 O    -0.00967    0.04715   -1.16047
 30 O    -0.00023   -0.00454    1.14198
 31 Pd   -0.00272    0.00528    0.23506
 32 Pd   -0.00909   -0.13935    0.37083
 33 O    -1.19037   -0.01302    0.07558
 34 O     1.19336   -0.00911    0.07402
 35 O    -0.00209   -0.02589   -0.35248
 36 O     0.02039   -0.08080    0.43244
 37 Pd    0.10946    0.22681   -0.29340
 38 Pd   -0.01787   -0.01261   -0.03648
 39 O     0.01245    0.03672    0.07166
 40 O     0.00319    0.01346    0.00284
 41 O    -0.07619   -0.14607   -0.24779
 42 O     0.04566    0.02740    0.02917
 43 Pd   -0.95500   -0.06391   -0.11174
 44 Pd    0.55770    0.75789   -1.23361
 45 O     0.96420    0.68991   -0.69412
 46 O    -1.39620    2.06812    0.44430
 47 O     0.04713    0.04601    0.03896
 48 O    -0.00017    0.01887    0.90078
 49 Pd    0.00452    0.03837   -0.15720
 50 Pd   -0.00073   -0.03844    0.34124
 51 O    -1.44911   -0.01522   -0.72998
 52 O     1.44989   -0.01443   -0.73066
 53 O    -0.00610    0.00249   -1.20321
 54 O     0.00176    0.00963    1.08684
 55 Pd   -0.00684    0.01366    0.26106
 56 Pd   -0.00520    0.01182    0.51866
 57 O    -1.19630    0.01295    0.09645
 58 O     1.19774    0.01046    0.09501
 59 O    -0.00437    0.05245   -0.34839
 60 O     0.01192    0.02516   -0.14337
 61 Pd    0.00908    0.02543   -0.16082
 62 Pd   -0.00373    0.01446    0.01090
 63 O     0.01948   -0.01061    0.00519
 64 O    -0.02747   -0.00574    0.00729
 65 O     0.00752   -0.01056   -0.01217
 66 O     0.00488    0.02114   -0.01734
 67 Pd   -0.00373   -0.03554   -0.12210
 68 Pd   -0.08694    0.02986    0.02215
 69 O    -0.16141   -0.40817    0.51140
 70 O     0.16333   -0.34000    0.51251
 71 O    -0.01850    0.01027    0.00437
 72 N     0.16623    0.04266   -0.95455
 73 N    -0.05761   -0.59756    0.73704
 74 O    -0.04240    0.56043    0.26360
 75 O    -1.44379   -0.39993    2.41783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
                                   
                 N                 
             O   N                 
                                   
                     Pd            
          O Pd   O     O           
                O  PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O   OPd  O          
        O Pd         O             
             O  O Pd  O            
        Pd         O               
                                   
           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      3.228420    2.185280   25.452952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.107427    2.672743   26.468287    ( 0.0000,  0.0000,  0.0000)
  74 O      2.968946    3.088083   27.575005    ( 0.0000,  0.0000,  0.0000)
  75 O      2.715141    2.560581   22.517643    ( 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  18:35:02  -2.20   +inf  -357.929384    3      1      
iter:   2  18:38:27  -2.95  -2.95  -358.259143    4      1      
iter:   3  18:41:46  -3.36  -2.26  -357.958985    3      1      
