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

User:   hao@node039.cluster
Date:   Tue Mar 22 16:43:57 2022
Arch:   x86_64
Pid:    47112
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: 101.45 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                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.195586    2.322127   23.546311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225972    1.508421   25.595546    ( 0.0000,  0.0000,  0.0000)
  74 O      2.938641    2.418662   26.204474    ( 0.0000,  0.0000,  0.0000)
  75 O      3.133477    3.567543   23.788240    ( 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  16:50:44  +0.95   +inf  -619.497146    4      1      
iter:   2  16:55:59  +0.01  -0.95  -554.828441    39     1      
iter:   3  17:01:13  +0.36  -0.99  -936.672528    38     1      
iter:   4  17:06:27  -0.05  -0.85  -460.855671    39     1      
iter:   5  17:11:41  -0.06  -1.12  -401.752231    35     1      
iter:   6  17:16:55  -0.67  -1.26  -393.035965    37     1      
iter:   7  17:22:10  -1.01  -1.30  -376.093270    37     1      
iter:   8  17:27:23  -1.41  -1.39  -371.544638    38     1      
iter:   9  17:32:37  -1.72  -1.41  -365.297841    4      1      
iter:  10  17:37:52  -2.03  -1.45  -364.230398    4      1      
iter:  11  17:43:05  -2.31  -1.48  -363.562033    4      1      
iter:  12  17:48:19  -2.38  -1.49  -362.630105    4      1      
iter:  13  17:53:33  -2.49  -1.53  -361.555267    4      1      
iter:  14  17:58:47  -2.17  -1.57  -362.891337    4      1      
iter:  15  18:04:01  -2.75  -1.59  -361.410184    4      1      
iter:  16  18:09:15  -1.70  -1.63  -364.040934    34     1      
iter:  17  18:14:29  -2.36  -1.66  -360.264016    3      1      
iter:  18  18:19:45  -2.37  -1.89  -360.555934    37     1      
iter:  19  18:24:58  -2.24  -1.80  -362.719786    4      1      
iter:  20  18:30:13  -2.43  -1.69  -358.929724    4      1      
iter:  21  18:35:27  -2.71  -2.09  -358.661818    4      1      
iter:  22  18:40:39  -2.95  -2.17  -358.853280    3      1      
iter:  23  18:45:54  -2.84  -2.15  -358.607274    4      1      
iter:  24  18:51:09  -3.41  -2.38  -358.596206    4      1      
iter:  25  18:56:23  -3.57  -2.47  -358.574688    3      1      
iter:  26  19:01:37  -3.52  -2.45  -358.597971    3      1      
iter:  27  19:06:52  -3.75  -2.51  -358.563245    2      1      
iter:  28  19:12:06  -3.66  -2.64  -358.616774    2      1      
iter:  29  19:17:21  -3.61  -2.51  -358.597967    3      1      
iter:  30  19:22:37  -3.59  -2.67  -358.583511    3      1      
iter:  31  19:27:51  -3.76  -2.76  -358.561560    2      1      
iter:  32  19:33:06  -4.15  -3.04  -358.560767    3      1      
iter:  33  19:38:21  -4.37  -3.09  -358.557037    2      1      
iter:  34  19:43:35  -4.60  -3.18  -358.554409    2      1      
iter:  35  19:48:49  -4.71  -3.20  -358.557377    3      1      
iter:  36  19:54:03  -4.88  -3.15  -358.553634    2      1      
iter:  37  19:59:17  -4.92  -3.31  -358.557922    3      1      
iter:  38  20:04:32  -4.93  -3.29  -358.556259    3      1      
iter:  39  20:09:43  -4.97  -3.38  -358.556351    3      1      
iter:  40  20:14:55  -5.12  -3.66  -358.554821    2      1      
iter:  41  20:20:07  -5.45  -3.80  -358.555136    2      1      
iter:  42  20:25:17  -5.49  -3.86  -358.554297    2      1      
iter:  43  20:30:28  -5.73  -3.78  -358.554471    2      1      
iter:  44  20:35:39  -5.82  -3.98  -358.554509    2      1      
iter:  45  20:40:51  -5.99  -4.14  -358.554952    2      1      
iter:  46  20:46:01  -6.43  -4.19  -358.554704    2      1      
iter:  47  20:51:14  -6.45  -4.23  -358.554907    2      1      
iter:  48  20:56:25  -6.65  -4.36  -358.555130    2      1      
iter:  49  21:01:36  -6.64  -4.41  -358.554898    2      1      
iter:  50  21:06:48  -6.82  -4.45  -358.555033    2      1      
iter:  51  21:11:58  -7.04  -4.71  -358.555009    2      1      
iter:  52  21:17:07  -7.23  -4.75  -358.555022    2      1      
iter:  53  21:22:18  -7.39  -4.76  -358.555129    2      1      
iter:  54  21:27:29  -7.49  -4.76  -358.555046    2      1      

Converged after 54 iterations.

Dipole moment: (-56.843751, -54.712970, 1.118498) |e|*Ang

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

Kinetic:        +50.567348
Potential:     -257.162967
External:        +0.000000
XC:            -172.996525
Entropy (-ST):   -2.128349
Local:          +22.101272
--------------------------
Free energy:   -359.619220
Extrapolated:  -358.555046

Fermi level: -5.92071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98527    0.14578
  0   345     -5.97350    0.13978
  0   346     -5.94797    0.12616
  0   347     -5.88914    0.09372

  1   344     -5.93508    0.23816
  1   345     -5.91356    0.21429
  1   346     -5.90252    0.20207
  1   347     -5.89301    0.19164



Forces in eV/Ang:
  0 O    -0.00015   -0.02407    0.88777
  1 Pd    0.00039    0.00841   -0.15320
  2 Pd   -0.00005    0.03862    0.34520
  3 O    -1.44023   -0.00099   -0.73351
  4 O     1.44039   -0.00103   -0.73371
  5 O    -0.00051   -0.05554   -1.19954
  6 O     0.00032    0.00132    1.10138
  7 Pd   -0.00440   -0.03175    0.24826
  8 Pd   -0.00310    0.14922    0.72907
  9 O    -1.18492    0.00211    0.09412
 10 O     1.18565    0.00311    0.09390
 11 O    -0.00689    0.02206   -0.35714
 12 O     0.00091   -0.17312   -0.11183
 13 Pd   -0.00959    0.10979   -0.16048
 14 Pd   -0.00105   -0.03220   -0.00721
 15 O    -0.02702    0.00783    0.00102
 16 O     0.01238    0.01201    0.01789
 17 O    -0.01973   -0.15732   -0.51470
 18 O     0.02513   -0.00275    0.00393
 19 Pd    0.00483   -0.01343    0.01019
 20 Ir   -0.03898    0.44568    0.64658
 21 O    -0.19542    0.18614    0.23538
 22 O     0.18380    0.17624    0.22688
 23 O     0.00254    0.01761    0.11709
 24 O     0.00009    0.00413    0.87238
 25 Pd    0.00130   -0.03805   -0.15790
 26 Pd    0.00006   -0.00131    0.34964
 27 O    -1.44592    0.01596   -0.73283
 28 O     1.44619    0.01581   -0.73274
 29 O    -0.00242    0.03573   -1.18358
 30 O     0.00034   -0.00485    1.14570
 31 Pd   -0.00325    0.00203    0.23389
 32 Pd   -0.00843   -0.10990    0.43352
 33 O    -1.19397   -0.01224    0.07434
 34 O     1.19627   -0.00905    0.07447
 35 O    -0.00206   -0.02726   -0.35500
 36 O    -0.00045    0.01660    0.28186
 37 Pd    0.00476    0.07778   -0.05290
 38 Pd    0.00187   -0.00575    0.00132
 39 O     0.01413    0.00863    0.01002
 40 O    -0.01990    0.00796    0.01097
 41 O    -0.02476   -0.07569   -0.16150
 42 O    -0.00342    0.01995    0.04319
 43 Pd    0.01257    0.03921   -0.21890
 44 Pd   -0.01501   -0.04300   -1.35566
 45 O    -0.16598    0.22019    0.31112
 46 O     0.15940    0.26036    0.22013
 47 O    -0.01327    0.01722    0.12148
 48 O    -0.00055    0.01731    0.88856
 49 Pd    0.00095    0.03585   -0.15028
 50 Pd   -0.00024   -0.03827    0.34675
 51 O    -1.44838   -0.01436   -0.73615
 52 O     1.44868   -0.01419   -0.73612
 53 O    -0.00016    0.00299   -1.20819
 54 O     0.00093    0.00993    1.09677
 55 Pd   -0.00388    0.01275    0.26304
 56 Pd   -0.00173    0.00845    0.50344
 57 O    -1.19511    0.01661    0.09309
 58 O     1.19693    0.01205    0.09422
 59 O    -0.00775    0.05103   -0.34538
 60 O     0.00536    0.06939   -0.12627
 61 Pd    0.01440    0.04887   -0.12279
 62 Pd   -0.00332    0.01564   -0.00943
 63 O     0.01620   -0.00880    0.00573
 64 O    -0.02108   -0.00897    0.00897
 65 O    -0.00323   -0.01887   -0.01954
 66 O    -0.00220    0.01414   -0.01050
 67 Pd    0.00214   -0.05366   -0.16656
 68 Pd    0.00316    0.06460   -0.11265
 69 O    -0.13546   -0.35235    0.53579
 70 O     0.12952   -0.35087    0.54245
 71 O    -0.00059    0.02035    0.08315
 72 N    -0.11548    5.44101    0.97677
 73 N     0.03609   -0.43608   -0.77181
 74 O    -0.06228    0.57842    0.46894
 75 O     0.27624   -6.13327   -1.19405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.195312    2.341411   23.544806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226532    1.503635   25.590095    ( 0.0000,  0.0000,  0.0000)
  74 O      2.938522    2.418706   26.202494    ( 0.0000,  0.0000,  0.0000)
  75 O      3.134460    3.546621   23.786084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:05:52  -2.40   +inf  -360.453669    4      1      
iter:   2  22:11:09  -1.68  -2.01  -399.134642    37     1      
iter:   3  22:16:24  -2.13  -1.27  -359.973624    37     1      
iter:   4  22:21:37  -2.75  -1.95  -359.138834    36     1      
iter:   5  22:26:52  -2.89  -2.30  -359.277389    3      1      
iter:   6  22:32:08  -3.36  -2.22  -358.841004    2      1      
iter:   7  22:37:23  -3.73  -2.59  -358.783013    3      1      
iter:   8  22:42:37  -3.75  -2.80  -358.774599    3      1      
iter:   9  22:47:53  -4.38  -3.15  -358.774817    2      1      
iter:  10  22:53:08  -4.66  -3.07  -358.771640    3      1      
iter:  11  22:58:22  -4.33  -3.18  -358.836536    3      1      
iter:  12  23:03:37  -4.43  -2.65  -358.771144    2      1      
iter:  13  23:08:53  -4.75  -3.35  -358.765559    3      1      
iter:  14  23:14:09  -4.51  -3.31  -358.769995    3      1      
iter:  15  23:19:22  -4.35  -3.42  -358.766007    3      1      
iter:  16  23:24:37  -4.43  -3.82  -358.765673    2      1      
iter:  17  23:29:52  -5.04  -3.94  -358.765108    3      1      
iter:  18  23:35:06  -5.86  -4.19  -358.764536    2      1      
iter:  19  23:40:19  -6.11  -3.75  -358.765083    2      1      
iter:  20  23:45:35  -6.58  -4.26  -358.765238    2      1      
iter:  21  23:50:50  -6.70  -4.29  -358.764804    2      1      
iter:  22  23:56:05  -6.30  -4.26  -358.765189    2      1      
iter:  23  00:01:17  -6.45  -4.47  -358.765145    2      1      
iter:  24  00:06:29  -6.82  -4.60  -358.764998    2      1      
iter:  25  00:11:41  -7.14  -4.35  -358.765319    2      1      
iter:  26  00:16:51  -7.37  -4.46  -358.765276    2      1      
iter:  27  00:22:02  -7.55  -4.65  -358.765070    2      1      

Converged after 27 iterations.

Dipole moment: (-56.842827, -54.712800, 1.121924) |e|*Ang

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

Kinetic:        +53.353529
Potential:     -259.444694
External:        +0.000000
XC:            -173.718047
Entropy (-ST):   -2.129926
Local:          +22.109105
--------------------------
Free energy:   -359.830033
Extrapolated:  -358.765070

Fermi level: -5.91725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98315    0.14645
  0   345     -5.97038    0.13995
  0   346     -5.94477    0.12630
  0   347     -5.88586    0.09381

  1   344     -5.93166    0.23820
  1   345     -5.90968    0.21382
  1   346     -5.89977    0.20285
  1   347     -5.88962    0.19172



Forces in eV/Ang:
  0 O    -0.00016   -0.02393    0.88954
  1 Pd    0.00037    0.00797   -0.15107
  2 Pd   -0.00006    0.03858    0.34682
  3 O    -1.44120   -0.00109   -0.73258
  4 O     1.44136   -0.00114   -0.73278
  5 O    -0.00049   -0.05550   -1.19810
  6 O     0.00032    0.00124    1.10019
  7 Pd   -0.00437   -0.03173    0.24822
  8 Pd   -0.00310    0.14893    0.72801
  9 O    -1.18496    0.00207    0.09466
 10 O     1.18567    0.00308    0.09447
 11 O    -0.00684    0.02197   -0.35755
 12 O     0.00084   -0.17445   -0.10783
 13 Pd   -0.00954    0.11018   -0.16258
 14 Pd   -0.00110   -0.03185   -0.00726
 15 O    -0.02752    0.00804    0.00129
 16 O     0.01282    0.01221    0.01824
 17 O    -0.02013   -0.14817   -0.51846
 18 O     0.02494   -0.00287    0.00482
 19 Pd    0.00461   -0.01922   -0.00258
 20 Ir   -0.03538    0.38839    0.53117
 21 O    -0.19459    0.18717    0.23393
 22 O     0.18276    0.17753    0.22583
 23 O     0.00355    0.02715    0.12906
 24 O     0.00009    0.00406    0.87413
 25 Pd    0.00131   -0.03787   -0.15583
 26 Pd    0.00005   -0.00121    0.35146
 27 O    -1.44688    0.01609   -0.73188
 28 O     1.44715    0.01593   -0.73179
 29 O    -0.00238    0.03567   -1.18172
 30 O     0.00033   -0.00479    1.14408
 31 Pd   -0.00326    0.00205    0.23387
 32 Pd   -0.00851   -0.10959    0.43231
 33 O    -1.19393   -0.01216    0.07492
 34 O     1.19624   -0.00897    0.07507
 35 O    -0.00205   -0.02709   -0.35534
 36 O    -0.00054    0.01682    0.28444
 37 Pd    0.00455    0.08186   -0.05474
 38 Pd    0.00190   -0.00593    0.00061
 39 O     0.01278    0.00856    0.01017
 40 O    -0.01853    0.00789    0.01110
 41 O    -0.02509   -0.08319   -0.18580
 42 O    -0.00353    0.01955    0.04420
 43 Pd    0.01100    0.03822   -0.23907
 44 Pd   -0.01250    0.00003   -1.39069
 45 O    -0.16423    0.23176    0.33586
 46 O     0.15746    0.27313    0.24751
 47 O    -0.01278    0.00989    0.13363
 48 O    -0.00055    0.01727    0.89030
 49 Pd    0.00096    0.03610   -0.14805
 50 Pd   -0.00025   -0.03833    0.34857
 51 O    -1.44940   -0.01438   -0.73506
 52 O     1.44970   -0.01421   -0.73502
 53 O    -0.00015    0.00306   -1.20730
 54 O     0.00092    0.00998    1.09522
 55 Pd   -0.00387    0.01271    0.26308
 56 Pd   -0.00173    0.00826    0.50448
 57 O    -1.19507    0.01654    0.09362
 58 O     1.19689    0.01199    0.09476
 59 O    -0.00770    0.05097   -0.34564
 60 O     0.00536    0.06980   -0.12607
 61 Pd    0.01419    0.04497   -0.12596
 62 Pd   -0.00352    0.01546   -0.01037
 63 O     0.01501   -0.00879    0.00595
 64 O    -0.01987   -0.00894    0.00917
 65 O    -0.00292   -0.01914   -0.02342
 66 O    -0.00221    0.01495   -0.00788
 67 Pd    0.00171   -0.04748   -0.17427
 68 Pd    0.00326    0.06591   -0.12340
 69 O    -0.13656   -0.35599    0.53481
 70 O     0.13061   -0.35430    0.54138
 71 O    -0.00056    0.01869    0.07990
 72 N    -0.13161    4.07119    0.78799
 73 N    -0.06382   -0.09849   -0.50867
 74 O     0.04675    0.22213    0.22579
 75 O     0.22722   -4.75249   -0.97235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.194371    2.376571   23.542661    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226660    1.497187   25.581072    ( 0.0000,  0.0000,  0.0000)
  74 O      2.939230    2.416754   26.197629    ( 0.0000,  0.0000,  0.0000)
  75 O      3.136460    3.506955   23.781336    ( 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  00:35:18  -1.85   +inf  -366.517412    36     1      
iter:   2  00:40:33  -1.03  -1.71  -492.257668    35     1      
iter:   3  00:45:49  -1.53  -1.08  -366.020046    39     1      
iter:   4  00:51:04  -2.16  -1.61  -360.754720    36     1      
iter:   5  00:56:13  -2.53  -2.12  -360.226513    4      1      
iter:   6  01:01:28  -2.78  -2.06  -360.203622    4      1      
iter:   7  01:06:41  -2.88  -2.00  -359.385337    3      1      
iter:   8  01:11:54  -2.70  -2.20  -359.063207    4      1      
iter:   9  01:17:09  -3.39  -2.43  -359.023358    3      1      
iter:  10  01:22:25  -3.56  -2.55  -358.975610    3      1      
iter:  11  01:27:41  -3.87  -2.96  -358.971982    2      1      
iter:  12  01:32:53  -4.00  -2.83  -358.988387    3      1      
iter:  13  01:38:08  -4.41  -2.76  -358.964037    3      1      
iter:  14  01:43:24  -4.25  -3.16  -358.959645    3      1      
iter:  15  01:48:39  -3.72  -2.92  -358.956056    3      1      
iter:  16  01:53:52  -3.79  -3.16  -358.945490    2      1      
iter:  17  01:59:07  -4.10  -3.68  -358.944892    2      1      
iter:  18  02:04:23  -4.72  -3.73  -358.946228    3      1      
iter:  19  02:09:36  -5.18  -3.75  -358.945650    3      1      
iter:  20  02:14:48  -5.57  -3.61  -358.944663    2      1      
iter:  21  02:19:58  -6.17  -3.86  -358.945070    2      1      
iter:  22  02:25:10  -6.03  -3.87  -358.944523    2      1      
iter:  23  02:30:19  -5.73  -4.09  -358.944650    2      1      
iter:  24  02:35:30  -5.78  -4.21  -358.945544    2      1      
iter:  25  02:40:41  -6.30  -4.12  -358.945168    2      1      
iter:  26  02:45:53  -6.54  -3.99  -358.944866    2      1      
iter:  27  02:50:58  -6.45  -4.32  -358.945398    2      1      
iter:  28  02:56:09  -6.80  -4.34  -358.945334    2      1      
iter:  29  03:01:20  -7.23  -4.37  -358.945321    2      1      
iter:  30  03:06:31  -7.19  -4.43  -358.945290    2      1      
iter:  31  03:11:41  -6.71  -4.48  -358.945056    2      1      
iter:  32  03:16:51  -7.66  -4.79  -358.945087    2      1      

Converged after 32 iterations.

Dipole moment: (-56.844098, -54.721490, 1.152865) |e|*Ang

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

Kinetic:        +60.609759
Potential:     -265.234897
External:        +0.000000
XC:            -175.352490
Entropy (-ST):   -2.134827
Local:          +22.099955
--------------------------
Free energy:   -360.012500
Extrapolated:  -358.945087

Fermi level: -5.89215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.96026    0.14755
  0   345     -5.94592    0.14028
  0   346     -5.92020    0.12659
  0   347     -5.86131    0.09411

  1   344     -5.90696    0.23864
  1   345     -5.88399    0.21316
  1   346     -5.87604    0.20436
  1   347     -5.86471    0.19192



Forces in eV/Ang:
  0 O    -0.00016   -0.02360    0.88704
  1 Pd    0.00033    0.00752   -0.15247
  2 Pd   -0.00007    0.03851    0.34336
  3 O    -1.44077   -0.00094   -0.73444
  4 O     1.44094   -0.00098   -0.73462
  5 O    -0.00045   -0.05553   -1.19652
  6 O     0.00036    0.00128    1.09850
  7 Pd   -0.00435   -0.03143    0.24657
  8 Pd   -0.00307    0.14884    0.72356
  9 O    -1.18529    0.00209    0.09346
 10 O     1.18602    0.00310    0.09327
 11 O    -0.00690    0.02180   -0.35847
 12 O     0.00082   -0.17520   -0.10069
 13 Pd   -0.00958    0.11166   -0.16978
 14 Pd   -0.00108   -0.03131   -0.00929
 15 O    -0.02734    0.00814    0.00061
 16 O     0.01266    0.01232    0.01760
 17 O    -0.02165   -0.12350   -0.54111
 18 O     0.02538   -0.00280    0.00610
 19 Pd    0.00423   -0.02962   -0.00940
 20 Ir   -0.02713    0.25241    0.35294
 21 O    -0.19491    0.19351    0.26058
 22 O     0.18293    0.18428    0.25331
 23 O     0.00443    0.03492    0.16292
 24 O     0.00007    0.00377    0.87154
 25 Pd    0.00131   -0.03786   -0.15737
 26 Pd    0.00005   -0.00134    0.34807
 27 O    -1.44642    0.01599   -0.73374
 28 O     1.44670    0.01583   -0.73365
 29 O    -0.00245    0.03540   -1.18056
 30 O     0.00037   -0.00489    1.14238
 31 Pd   -0.00329    0.00180    0.23215
 32 Pd   -0.00864   -0.10943    0.42851
 33 O    -1.19410   -0.01212    0.07384
 34 O     1.19643   -0.00893    0.07394
 35 O    -0.00207   -0.02715   -0.35614
 36 O    -0.00019    0.01979    0.28396
 37 Pd    0.00420    0.08835   -0.06052
 38 Pd    0.00191   -0.00628   -0.00048
 39 O     0.01149    0.00876    0.00930
 40 O    -0.01726    0.00818    0.01034
 41 O    -0.02509   -0.09520   -0.22554
 42 O    -0.00337    0.02093    0.04270
 43 Pd    0.00767    0.03656   -0.27678
 44 Pd   -0.00875    0.08688   -1.42503
 45 O    -0.15657    0.25038    0.39250
 46 O     0.14951    0.29524    0.30984
 47 O    -0.01132    0.00074    0.16834
 48 O    -0.00055    0.01727    0.88776
 49 Pd    0.00096    0.03650   -0.14968
 50 Pd   -0.00025   -0.03814    0.34518
 51 O    -1.44888   -0.01444   -0.73697
 52 O     1.44918   -0.01427   -0.73694
 53 O    -0.00012    0.00331   -1.20798
 54 O     0.00094    0.01003    1.09373
 55 Pd   -0.00387    0.01265    0.26147
 56 Pd   -0.00170    0.00818    0.50492
 57 O    -1.19499    0.01646    0.09211
 58 O     1.19684    0.01189    0.09323
 59 O    -0.00779    0.05121   -0.34622
 60 O     0.00534    0.06744   -0.13019
 61 Pd    0.01376    0.03745   -0.12955
 62 Pd   -0.00376    0.01527   -0.01272
 63 O     0.01388   -0.00891    0.00549
 64 O    -0.01875   -0.00913    0.00882
 65 O    -0.00286   -0.02217   -0.02687
 66 O    -0.00117    0.01379   -0.00670
 67 Pd    0.00143   -0.03614   -0.17755
 68 Pd    0.00330    0.06822   -0.11516
 69 O    -0.13597   -0.36271    0.54187
 70 O     0.12966   -0.36115    0.54895
 71 O    -0.00047    0.01950    0.09107
 72 N     0.17982   -0.41799   -0.03363
 73 N    -0.15129    0.04138   -0.31461
 74 O     0.09515    0.01498    0.08546
 75 O    -0.05523   -0.21843   -0.08533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.196254    2.383464   23.543649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224555    1.496981   25.575093    ( 0.0000,  0.0000,  0.0000)
  74 O      2.940674    2.417034   26.198565    ( 0.0000,  0.0000,  0.0000)
  75 O      3.136455    3.489956   23.777682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:27:57  -2.68   +inf  -360.160975    4      1      
iter:   2  03:33:14  -1.78  -2.05  -395.081949    36     1      
iter:   3  03:38:26  -2.24  -1.29  -359.677145    32     1      
iter:   4  03:43:44  -2.92  -2.05  -359.199239    4      1      
iter:   5  03:49:00  -3.00  -2.34  -359.240079    3      1      
iter:   6  03:54:17  -3.56  -2.31  -358.960942    3      1      
iter:   7  03:59:29  -4.03  -2.73  -358.932505    3      1      
iter:   8  04:04:45  -3.92  -2.86  -358.928547    3      1      
iter:   9  04:10:03  -4.50  -3.19  -358.927741    2      1      
iter:  10  04:15:19  -4.82  -3.17  -358.925136    3      1      
iter:  11  04:20:29  -4.59  -3.31  -358.957275    3      1      
iter:  12  04:25:47  -4.77  -2.82  -358.925775    2      1      
iter:  13  04:31:03  -5.19  -3.41  -358.922836    3      1      
iter:  14  04:36:17  -5.04  -3.48  -358.925564    3      1      
iter:  15  04:41:30  -4.66  -3.55  -358.922937    2      1      
iter:  16  04:46:47  -4.63  -3.87  -358.922879    3      1      
iter:  17  04:52:03  -5.10  -3.95  -358.922492    2      1      
iter:  18  04:57:17  -5.81  -3.97  -358.921985    2      1      
iter:  19  05:02:30  -5.90  -3.39  -358.921654    2      1      
iter:  20  05:07:42  -6.47  -4.29  -358.922063    2      1      
iter:  21  05:12:56  -6.69  -4.32  -358.921713    2      1      
iter:  22  05:18:08  -6.59  -4.35  -358.921950    2      1      
iter:  23  05:23:14  -6.67  -4.57  -358.921933    2      1      
iter:  24  05:28:25  -7.04  -4.65  -358.921885    2      1      
iter:  25  05:33:38  -7.08  -4.47  -358.922110    2      1      
iter:  26  05:38:49  -7.30  -4.41  -358.922110    2      1      
iter:  27  05:44:00  -7.84  -4.83  -358.921901    2      1      

Converged after 27 iterations.

Dipole moment: (-56.843562, -54.720929, 1.155861) |e|*Ang

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

Kinetic:        +63.763911
Potential:     -267.759561
External:        +0.000000
XC:            -175.962700
Entropy (-ST):   -2.137348
Local:          +22.105123
--------------------------
Free energy:   -359.990576
Extrapolated:  -358.921901

Fermi level: -5.88878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.95766    0.14793
  0   345     -5.94281    0.14042
  0   346     -5.91686    0.12661
  0   347     -5.85775    0.09401

  1   344     -5.90335    0.23838
  1   345     -5.88055    0.21307
  1   346     -5.87313    0.20486
  1   347     -5.86149    0.19208



Forces in eV/Ang:
  0 O    -0.00016   -0.02342    0.88752
  1 Pd    0.00032    0.00731   -0.14938
  2 Pd   -0.00008    0.03852    0.34618
  3 O    -1.44116   -0.00092   -0.73329
  4 O     1.44132   -0.00096   -0.73348
  5 O    -0.00044   -0.05555   -1.19564
  6 O     0.00036    0.00130    1.10193
  7 Pd   -0.00434   -0.03137    0.24765
  8 Pd   -0.00306    0.14891    0.72392
  9 O    -1.18531    0.00209    0.09437
 10 O     1.18603    0.00311    0.09420
 11 O    -0.00686    0.02180   -0.35763
 12 O     0.00078   -0.17558   -0.09778
 13 Pd   -0.00977    0.11136   -0.17040
 14 Pd   -0.00111   -0.03102   -0.00908
 15 O    -0.02713    0.00810    0.00181
 16 O     0.01242    0.01230    0.01877
 17 O    -0.02275   -0.11194   -0.54889
 18 O     0.02537   -0.00310    0.00646
 19 Pd    0.00378   -0.03276   -0.01833
 20 Ir   -0.02005    0.19414    0.27630
 21 O    -0.19403    0.19528    0.26093
 22 O     0.18191    0.18631    0.25423
 23 O     0.00480    0.03999    0.17002
 24 O     0.00008    0.00365    0.87193
 25 Pd    0.00131   -0.03779   -0.15432
 26 Pd    0.00005   -0.00134    0.35095
 27 O    -1.44685    0.01599   -0.73258
 28 O     1.44713    0.01582   -0.73249
 29 O    -0.00243    0.03532   -1.17945
 30 O     0.00035   -0.00488    1.14575
 31 Pd   -0.00330    0.00179    0.23331
 32 Pd   -0.00864   -0.10921    0.42908
 33 O    -1.19412   -0.01211    0.07476
 34 O     1.19645   -0.00892    0.07489
 35 O    -0.00207   -0.02705   -0.35514
 36 O    -0.00018    0.02011    0.28533
 37 Pd    0.00375    0.08953   -0.06113
 38 Pd    0.00197   -0.00626   -0.00084
 39 O     0.01111    0.00881    0.01005
 40 O    -0.01687    0.00815    0.01105
 41 O    -0.02508   -0.10018   -0.24035
 42 O    -0.00337    0.02087    0.04290
 43 Pd    0.00645    0.03680   -0.29327
 44 Pd   -0.00744    0.11529   -1.44701
 45 O    -0.15680    0.25469    0.40915
 46 O     0.15011    0.29937    0.33015
 47 O    -0.01090   -0.00386    0.17638
 48 O    -0.00055    0.01723    0.88818
 49 Pd    0.00095    0.03665   -0.14658
 50 Pd   -0.00025   -0.03815    0.34805
 51 O    -1.44928   -0.01447   -0.73577
 52 O     1.44959   -0.01430   -0.73573
 53 O    -0.00009    0.00332   -1.20762
 54 O     0.00093    0.01002    1.09720
 55 Pd   -0.00386    0.01259    0.26273
 56 Pd   -0.00170    0.00810    0.50679
 57 O    -1.19499    0.01641    0.09301
 58 O     1.19684    0.01185    0.09415
 59 O    -0.00775    0.05113   -0.34516
 60 O     0.00529    0.06765   -0.12999
 61 Pd    0.01371    0.03482   -0.13101
 62 Pd   -0.00389    0.01509   -0.01304
 63 O     0.01360   -0.00892    0.00605
 64 O    -0.01847   -0.00910    0.00934
 65 O    -0.00279   -0.02181   -0.02823
 66 O    -0.00110    0.01426   -0.00562
 67 Pd    0.00130   -0.03278   -0.18265
 68 Pd    0.00345    0.06964   -0.12182
 69 O    -0.13526   -0.36554    0.54111
 70 O     0.12888   -0.36392    0.54840
 71 O    -0.00047    0.01833    0.09102
 72 N     0.25229   -2.52047   -0.45340
 73 N    -0.17110    0.14524   -0.14792
 74 O     0.13347   -0.11584   -0.03632
 75 O    -0.16554    1.91896    0.36003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.198886    2.377610   23.545486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221776    1.499548   25.571024    ( 0.0000,  0.0000,  0.0000)
  74 O      2.942380    2.418106   26.201643    ( 0.0000,  0.0000,  0.0000)
  75 O      3.135670    3.483921   23.775005    ( 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  05:55:02  -3.43   +inf  -358.931755    3      1      
iter:   2  06:00:20  -4.00  -3.17  -358.930164    3      1      
iter:   3  06:05:36  -4.33  -2.88  -358.935572    3      1      
iter:   4  06:10:51  -4.55  -3.12  -358.935065    3      1      
iter:   5  06:16:08  -4.91  -2.95  -358.924856    3      1      
iter:   6  06:21:22  -5.36  -4.01  -358.924793    2      1      
iter:   7  06:26:32  -5.56  -4.05  -358.925251    2      1      
iter:   8  06:31:47  -5.92  -4.31  -358.925052    2      1      
iter:   9  06:37:01  -5.91  -4.31  -358.925625    2      1      
iter:  10  06:42:16  -6.31  -4.31  -358.924921    2      1      
iter:  11  06:47:29  -6.51  -4.52  -358.925072    2      1      
iter:  12  06:52:41  -6.81  -4.71  -358.925131    2      1      
iter:  13  06:57:56  -6.76  -4.43  -358.925079    2      1      
iter:  14  07:03:12  -6.98  -4.94  -358.924962    2      1      
iter:  15  07:08:27  -7.41  -4.61  -358.925169    2      1      

Converged after 15 iterations.

Dipole moment: (-56.843042, -54.715996, 1.145439) |e|*Ang

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

Kinetic:        +63.564544
Potential:     -267.571935
External:        +0.000000
XC:            -175.945222
Entropy (-ST):   -2.136769
Local:          +22.095827
--------------------------
Free energy:   -359.993554
Extrapolated:  -358.925169

Fermi level: -5.89788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.96681    0.14796
  0   345     -5.95190    0.14041
  0   346     -5.92598    0.12662
  0   347     -5.86697    0.09407

  1   344     -5.91262    0.23857
  1   345     -5.88959    0.21302
  1   346     -5.88226    0.20489
  1   347     -5.87057    0.19206



Forces in eV/Ang:
  0 O    -0.00016   -0.02339    0.88723
  1 Pd    0.00032    0.00739   -0.15088
  2 Pd   -0.00008    0.03853    0.34425
  3 O    -1.44080   -0.00091   -0.73383
  4 O     1.44097   -0.00095   -0.73402
  5 O    -0.00044   -0.05557   -1.19612
  6 O     0.00037    0.00134    1.10191
  7 Pd   -0.00436   -0.03136    0.24746
  8 Pd   -0.00306    0.14895    0.72372
  9 O    -1.18537    0.00210    0.09386
 10 O     1.18610    0.00311    0.09368
 11 O    -0.00689    0.02182   -0.35754
 12 O     0.00076   -0.17529   -0.09761
 13 Pd   -0.01006    0.11163   -0.16962
 14 Pd   -0.00103   -0.03112   -0.00801
 15 O    -0.02698    0.00807    0.00187
 16 O     0.01229    0.01230    0.01884
 17 O    -0.02321   -0.10791   -0.55477
 18 O     0.02555   -0.00329    0.00663
 19 Pd    0.00366   -0.03248   -0.01424
 20 Ir   -0.01538    0.18084    0.29294
 21 O    -0.19449    0.19566    0.26476
 22 O     0.18224    0.18704    0.25901
 23 O     0.00494    0.03730    0.16750
 24 O     0.00008    0.00367    0.87161
 25 Pd    0.00131   -0.03786   -0.15578
 26 Pd    0.00005   -0.00137    0.34899
 27 O    -1.44651    0.01598   -0.73313
 28 O     1.44680    0.01582   -0.73304
 29 O    -0.00243    0.03528   -1.17997
 30 O     0.00036   -0.00490    1.14573
 31 Pd   -0.00331    0.00177    0.23307
 32 Pd   -0.00858   -0.10921    0.42861
 33 O    -1.19419   -0.01213    0.07422
 34 O     1.19653   -0.00894    0.07434
 35 O    -0.00209   -0.02713   -0.35508
 36 O    -0.00020    0.02055    0.28537
 37 Pd    0.00329    0.08849   -0.06001
 38 Pd    0.00198   -0.00616    0.00051
 39 O     0.01133    0.00884    0.01017
 40 O    -0.01707    0.00813    0.01120
 41 O    -0.02486   -0.09985   -0.23610
 42 O    -0.00331    0.02119    0.04311
 43 Pd    0.00627    0.03720   -0.29276
 44 Pd   -0.00701    0.11718   -1.44657
 45 O    -0.15851    0.25124    0.40971
 46 O     0.15276    0.29373    0.33216
 47 O    -0.01127   -0.00205    0.17430
 48 O    -0.00055    0.01719    0.88785
 49 Pd    0.00094    0.03665   -0.14808
 50 Pd   -0.00025   -0.03812    0.34609
 51 O    -1.44892   -0.01448   -0.73638
 52 O     1.44922   -0.01431   -0.73634
 53 O    -0.00006    0.00335   -1.20831
 54 O     0.00094    0.00997    1.09721
 55 Pd   -0.00387    0.01261    0.26244
 56 Pd   -0.00168    0.00818    0.50636
 57 O    -1.19504    0.01644    0.09246
 58 O     1.19689    0.01188    0.09359
 59 O    -0.00780    0.05118   -0.34499
 60 O     0.00523    0.06720   -0.13037
 61 Pd    0.01381    0.03458   -0.12939
 62 Pd   -0.00376    0.01515   -0.01183
 63 O     0.01377   -0.00899    0.00636
 64 O    -0.01866   -0.00918    0.00964
 65 O    -0.00298   -0.02210   -0.02544
 66 O    -0.00098    0.01389   -0.00588
 67 Pd    0.00135   -0.03320   -0.18089
 68 Pd    0.00355    0.06933   -0.11636
 69 O    -0.13516   -0.36610    0.54178
 70 O     0.12875   -0.36443    0.54908
 71 O    -0.00049    0.01880    0.09190
 72 N     0.27428   -2.57338   -0.50514
 73 N    -0.17984    0.21814    0.01548
 74 O     0.16864   -0.22015   -0.13347
 75 O    -0.17420    2.04645    0.38458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.202303    2.367461   23.547418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218329    1.504263   25.568792    ( 0.0000,  0.0000,  0.0000)
  74 O      2.944760    2.418421   26.204829    ( 0.0000,  0.0000,  0.0000)
  75 O      3.134472    3.480673   23.772319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:46:41  -3.23   +inf  -359.043804    3      1      
iter:   2  07:51:53  -2.70  -2.49  -364.684873    3      1      
iter:   3  07:57:06  -3.16  -1.71  -359.038364    3      1      
iter:   4  08:02:24  -3.56  -2.63  -358.953633    3      1      
iter:   5  08:07:43  -4.23  -3.18  -358.954697    3      1      
iter:   6  08:12:58  -4.54  -3.03  -358.947945    3      1      
iter:   7  08:18:10  -4.96  -3.56  -358.944484    3      1      
iter:   8  08:23:28  -5.56  -3.80  -358.944508    2      1      
iter:   9  08:28:45  -5.73  -3.94  -358.943688    2      1      
iter:  10  08:34:09  -6.10  -3.93  -358.944988    3      1      
iter:  11  08:39:20  -5.99  -3.89  -358.943804    3      1      
iter:  12  08:44:37  -5.66  -3.86  -358.943899    3      1      
iter:  13  08:49:54  -5.77  -4.24  -358.943382    2      1      
iter:  14  08:55:12  -6.14  -4.28  -358.943730    2      1      
iter:  15  09:00:25  -6.46  -4.51  -358.943472    2      1      
iter:  16  09:05:40  -6.95  -4.52  -358.943786    2      1      
iter:  17  09:10:56  -7.39  -4.76  -358.943626    2      1      
iter:  18  09:16:09  -7.69  -4.61  -358.943706    2      1      

Converged after 18 iterations.

Dipole moment: (-56.842731, -54.714407, 1.145202) |e|*Ang

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

Kinetic:        +62.961161
Potential:     -267.084962
External:        +0.000000
XC:            -175.841443
Entropy (-ST):   -2.135409
Local:          +22.089243
--------------------------
Free energy:   -360.011410
Extrapolated:  -358.943706

Fermi level: -5.89846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.96734    0.14793
  0   345     -5.95241    0.14037
  0   346     -5.92652    0.12660
  0   347     -5.86757    0.09408

  1   344     -5.91317    0.23853
  1   345     -5.89026    0.21311
  1   346     -5.88271    0.20475
  1   347     -5.87106    0.19196



Forces in eV/Ang:
  0 O    -0.00017   -0.02337    0.88614
  1 Pd    0.00033    0.00754   -0.15155
  2 Pd   -0.00008    0.03852    0.34287
  3 O    -1.44058   -0.00091   -0.73433
  4 O     1.44074   -0.00094   -0.73452
  5 O    -0.00045   -0.05557   -1.19652
  6 O     0.00037    0.00131    1.10080
  7 Pd   -0.00438   -0.03141    0.24623
  8 Pd   -0.00306    0.14896    0.72337
  9 O    -1.18517    0.00210    0.09373
 10 O     1.18590    0.00310    0.09356
 11 O    -0.00687    0.02183   -0.35757
 12 O     0.00076   -0.17528   -0.09994
 13 Pd   -0.01035    0.11096   -0.16994
 14 Pd   -0.00101   -0.03113   -0.00847
 15 O    -0.02713    0.00793    0.00200
 16 O     0.01241    0.01220    0.01900
 17 O    -0.02384   -0.10702   -0.55701
 18 O     0.02542   -0.00292    0.00627
 19 Pd    0.00339   -0.03184   -0.01436
 20 Ir   -0.01047    0.18729    0.31523
 21 O    -0.19422    0.19406    0.26016
 22 O     0.18176    0.18549    0.25507
 23 O     0.00518    0.03512    0.16433
 24 O     0.00008    0.00368    0.87055
 25 Pd    0.00130   -0.03799   -0.15646
 26 Pd    0.00006   -0.00137    0.34753
 27 O    -1.44628    0.01595   -0.73365
 28 O     1.44656    0.01579   -0.73356
 29 O    -0.00240    0.03533   -1.18004
 30 O     0.00035   -0.00488    1.14475
 31 Pd   -0.00332    0.00182    0.23186
 32 Pd   -0.00850   -0.10924    0.42766
 33 O    -1.19401   -0.01215    0.07408
 34 O     1.19635   -0.00895    0.07421
 35 O    -0.00210   -0.02714   -0.35505
 36 O    -0.00023    0.02042    0.28477
 37 Pd    0.00277    0.08722   -0.06018
 38 Pd    0.00200   -0.00619    0.00013
 39 O     0.01136    0.00885    0.01041
 40 O    -0.01707    0.00805    0.01150
 41 O    -0.02516   -0.09843   -0.23287
 42 O    -0.00339    0.02068    0.04290
 43 Pd    0.00677    0.03740   -0.28877
 44 Pd   -0.00698    0.10489   -1.44197
 45 O    -0.16105    0.24688    0.40221
 46 O     0.15627    0.28681    0.32704
 47 O    -0.01181   -0.00010    0.17101
 48 O    -0.00054    0.01716    0.88683
 49 Pd    0.00091    0.03665   -0.14871
 50 Pd   -0.00025   -0.03811    0.34464
 51 O    -1.44869   -0.01445   -0.73691
 52 O     1.44899   -0.01428   -0.73686
 53 O    -0.00005    0.00327   -1.20823
 54 O     0.00093    0.00998    1.09621
 55 Pd   -0.00387    0.01261    0.26122
 56 Pd   -0.00167    0.00825    0.50498
 57 O    -1.19490    0.01643    0.09243
 58 O     1.19675    0.01188    0.09357
 59 O    -0.00780    0.05116   -0.34508
 60 O     0.00522    0.06762   -0.13039
 61 Pd    0.01399    0.03538   -0.12971
 62 Pd   -0.00368    0.01525   -0.01213
 63 O     0.01389   -0.00895    0.00654
 64 O    -0.01881   -0.00914    0.00986
 65 O    -0.00292   -0.02206   -0.02661
 66 O    -0.00115    0.01381   -0.00628
 67 Pd    0.00133   -0.03350   -0.18192
 68 Pd    0.00366    0.06854   -0.11801
 69 O    -0.13521   -0.36465    0.54231
 70 O     0.12885   -0.36279    0.54945
 71 O    -0.00050    0.01899    0.09141
 72 N     0.22454   -1.92967   -0.42208
 73 N    -0.10349    0.03325   -0.07327
 74 O     0.13057   -0.05096   -0.06488
 75 O    -0.13579    1.46760    0.25839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.205704    2.358831   23.549326    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215407    1.507704   25.566132    ( 0.0000,  0.0000,  0.0000)
  74 O      2.946982    2.420031   26.208535    ( 0.0000,  0.0000,  0.0000)
  75 O      3.133294    3.476011   23.769136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:29:40  -3.31   +inf  -358.972545    3      1      
iter:   2  09:34:56  -3.16  -2.73  -360.688158    4      1      
iter:   3  09:40:12  -3.46  -1.94  -359.016180    3      1      
iter:   4  09:45:25  -3.88  -2.70  -358.982487    3      1      
iter:   5  09:50:36  -4.57  -2.87  -358.958331    3      1      
iter:   6  09:55:54  -5.07  -3.74  -358.955220    3      1      
iter:   7  10:01:10  -5.21  -3.70  -358.953860    2      1      
iter:   8  10:06:26  -5.57  -3.77  -358.956339    3      1      
iter:   9  10:11:39  -5.89  -3.66  -358.953688    3      1      
iter:  10  10:16:56  -6.12  -4.27  -358.953573    2      1      
iter:  11  10:22:12  -6.25  -4.27  -358.953786    2      1      
iter:  12  10:27:28  -6.15  -4.27  -358.953507    2      1      
iter:  13  10:32:43  -6.31  -4.32  -358.953270    2      1      
iter:  14  10:37:52  -6.50  -4.10  -358.953861    2      1      
iter:  15  10:43:04  -6.81  -4.41  -358.953427    2      1      
iter:  16  10:48:17  -6.86  -4.70  -358.953429    2      1      
iter:  17  10:53:30  -6.98  -4.80  -358.953629    2      1      
iter:  18  10:58:44  -7.09  -4.78  -358.953514    2      1      
iter:  19  11:03:53  -7.62  -4.87  -358.953444    2      1      

Converged after 19 iterations.

Dipole moment: (-56.842078, -54.709435, 1.135535) |e|*Ang

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

Kinetic:        +62.460380
Potential:     -266.690265
External:        +0.000000
XC:            -175.749706
Entropy (-ST):   -2.134951
Local:          +22.093624
--------------------------
Free energy:   -360.020919
Extrapolated:  -358.953444

Fermi level: -5.90675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.97566    0.14795
  0   345     -5.96061    0.14033
  0   346     -5.93477    0.12658
  0   347     -5.87592    0.09412

  1   344     -5.92138    0.23844
  1   345     -5.89858    0.21315
  1   346     -5.89088    0.20463
  1   347     -5.87920    0.19180



Forces in eV/Ang:
  0 O    -0.00017   -0.02338    0.88734
  1 Pd    0.00033    0.00747   -0.15143
  2 Pd   -0.00008    0.03850    0.34406
  3 O    -1.44106   -0.00101   -0.73378
  4 O     1.44123   -0.00105   -0.73397
  5 O    -0.00046   -0.05558   -1.19641
  6 O     0.00038    0.00128    1.09833
  7 Pd   -0.00439   -0.03151    0.24591
  8 Pd   -0.00306    0.14897    0.72375
  9 O    -1.18531    0.00202    0.09356
 10 O     1.18605    0.00302    0.09339
 11 O    -0.00685    0.02182   -0.35784
 12 O     0.00077   -0.17539   -0.10133
 13 Pd   -0.01062    0.11049   -0.17046
 14 Pd   -0.00102   -0.03125   -0.00940
 15 O    -0.02706    0.00780    0.00112
 16 O     0.01231    0.01212    0.01814
 17 O    -0.02444   -0.10458   -0.56129
 18 O     0.02525   -0.00307    0.00636
 19 Pd    0.00299   -0.03077   -0.01315
 20 Ir   -0.00498    0.18163    0.33373
 21 O    -0.19373    0.19375    0.25680
 22 O     0.18107    0.18515    0.25217
 23 O     0.00531    0.03426    0.16180
 24 O     0.00009    0.00374    0.87179
 25 Pd    0.00129   -0.03794   -0.15631
 26 Pd    0.00006   -0.00124    0.34874
 27 O    -1.44676    0.01605   -0.73312
 28 O     1.44705    0.01589   -0.73303
 29 O    -0.00238    0.03536   -1.17957
 30 O     0.00035   -0.00477    1.14212
 31 Pd   -0.00333    0.00193    0.23159
 32 Pd   -0.00843   -0.10916    0.42749
 33 O    -1.19413   -0.01210    0.07390
 34 O     1.19648   -0.00891    0.07403
 35 O    -0.00211   -0.02709   -0.35547
 36 O    -0.00030    0.02033    0.28472
 37 Pd    0.00225    0.08598   -0.06075
 38 Pd    0.00203   -0.00604   -0.00107
 39 O     0.01153    0.00891    0.00948
 40 O    -0.01722    0.00802    0.01062
 41 O    -0.02534   -0.09726   -0.23261
 42 O    -0.00340    0.02052    0.04330
 43 Pd    0.00691    0.03809   -0.28544
 44 Pd   -0.00711    0.10165   -1.44286
 45 O    -0.16357    0.24313    0.39896
 46 O     0.15935    0.28118    0.32519
 47 O    -0.01192    0.00030    0.16844
 48 O    -0.00054    0.01710    0.88807
 49 Pd    0.00089    0.03667   -0.14851
 50 Pd   -0.00025   -0.03822    0.34586
 51 O    -1.44919   -0.01445   -0.73629
 52 O     1.44950   -0.01427   -0.73625
 53 O    -0.00004    0.00317   -1.20776
 54 O     0.00093    0.00992    1.09353
 55 Pd   -0.00387    0.01261    0.26074
 56 Pd   -0.00166    0.00826    0.50462
 57 O    -1.19509    0.01646    0.09226
 58 O     1.19695    0.01191    0.09341
 59 O    -0.00779    0.05109   -0.34556
 60 O     0.00519    0.06827   -0.13002
 61 Pd    0.01414    0.03571   -0.13076
 62 Pd   -0.00364    0.01533   -0.01317
 63 O     0.01405   -0.00894    0.00582
 64 O    -0.01898   -0.00913    0.00914
 65 O    -0.00287   -0.02240   -0.02845
 66 O    -0.00132    0.01394   -0.00621
 67 Pd    0.00144   -0.03455   -0.18080
 68 Pd    0.00375    0.06905   -0.11801
 69 O    -0.13448   -0.36414    0.54320
 70 O     0.12810   -0.36233    0.55043
 71 O    -0.00050    0.01901    0.09030
 72 N     0.15542   -1.67786   -0.37479
 73 N    -0.11044    0.08008    0.01264
 74 O     0.16036   -0.11987   -0.14433
 75 O    -0.11228    1.21227    0.20395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.208554    2.349840   23.551434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212452    1.511513   25.564245    ( 0.0000,  0.0000,  0.0000)
  74 O      2.949503    2.421374   26.211769    ( 0.0000,  0.0000,  0.0000)
  75 O      3.132153    3.471269   23.765685    ( 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  11:41:08  -3.32   +inf  -359.001983    3      1      
iter:   2  11:46:19  -3.19  -2.74  -360.728907    3      1      
iter:   3  11:51:36  -3.62  -1.89  -358.986541    3      1      
iter:   4  11:56:52  -4.01  -2.94  -358.963134    3      1      
iter:   5  12:02:06  -4.49  -3.48  -358.969463    3      1      
iter:   6  12:07:22  -5.03  -3.35  -358.962159    3      1      
iter:   7  12:12:37  -5.50  -4.18  -358.962041    2      1      
iter:   8  12:17:47  -5.63  -4.21  -358.962210    2      1      
iter:   9  12:22:59  -5.74  -4.17  -358.961965    2      1      
iter:  10  12:28:15  -5.85  -3.93  -358.961707    2      1      
iter:  11  12:33:29  -6.19  -4.26  -358.962672    3      1      
iter:  12  12:38:43  -6.55  -4.10  -358.961786    2      1      
iter:  13  12:43:55  -6.81  -4.49  -358.961791    2      1      
iter:  14  12:49:09  -6.67  -4.56  -358.962002    2      1      
iter:  15  12:54:25  -6.77  -4.51  -358.961865    2      1      
iter:  16  12:59:39  -7.26  -4.73  -358.961840    2      1      
iter:  17  13:04:50  -7.47  -4.83  -358.962046    2      1      

Converged after 17 iterations.

Dipole moment: (-56.841631, -54.706155, 1.130097) |e|*Ang

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

Kinetic:        +62.067834
Potential:     -266.375763
External:        +0.000000
XC:            -175.683309
Entropy (-ST):   -2.133744
Local:          +22.096064
--------------------------
Free energy:   -360.028918
Extrapolated:  -358.962046

Fermi level: -5.91099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.97984    0.14792
  0   345     -5.96487    0.14034
  0   346     -5.93898    0.12656
  0   347     -5.88009    0.09408

  1   344     -5.92572    0.23857
  1   345     -5.90284    0.21317
  1   346     -5.89515    0.20466
  1   347     -5.88355    0.19193



Forces in eV/Ang:
  0 O    -0.00018   -0.02334    0.88722
  1 Pd    0.00034    0.00756   -0.15196
  2 Pd   -0.00008    0.03852    0.34319
  3 O    -1.44086   -0.00101   -0.73428
  4 O     1.44103   -0.00105   -0.73448
  5 O    -0.00046   -0.05563   -1.19716
  6 O     0.00039    0.00128    1.10153
  7 Pd   -0.00441   -0.03156    0.24728
  8 Pd   -0.00306    0.14905    0.72515
  9 O    -1.18525    0.00199    0.09358
 10 O     1.18599    0.00298    0.09342
 11 O    -0.00691    0.02186   -0.35715
 12 O     0.00077   -0.17504   -0.10133
 13 Pd   -0.01090    0.11044   -0.16812
 14 Pd   -0.00096   -0.03126   -0.00704
 15 O    -0.02707    0.00770    0.00128
 16 O     0.01234    0.01206    0.01834
 17 O    -0.02527   -0.10142   -0.56258
 18 O     0.02557   -0.00316    0.00556
 19 Pd    0.00275   -0.03068   -0.01085
 20 Ir    0.00004    0.17572    0.34995
 21 O    -0.19491    0.19222    0.25613
 22 O     0.18216    0.18364    0.25200
 23 O     0.00532    0.03309    0.15945
 24 O     0.00008    0.00375    0.87167
 25 Pd    0.00129   -0.03801   -0.15685
 26 Pd    0.00006   -0.00129    0.34777
 27 O    -1.44658    0.01606   -0.73361
 28 O     1.44686    0.01590   -0.73353
 29 O    -0.00237    0.03532   -1.18017
 30 O     0.00035   -0.00476    1.14534
 31 Pd   -0.00334    0.00197    0.23295
 32 Pd   -0.00837   -0.10915    0.42847
 33 O    -1.19413   -0.01208    0.07386
 34 O     1.19648   -0.00889    0.07401
 35 O    -0.00213   -0.02709   -0.35483
 36 O    -0.00033    0.02015    0.28547
 37 Pd    0.00178    0.08427   -0.05809
 38 Pd    0.00206   -0.00599    0.00100
 39 O     0.01161    0.00893    0.00985
 40 O    -0.01729    0.00794    0.01106
 41 O    -0.02515   -0.09674   -0.22444
 42 O    -0.00332    0.02050    0.04311
 43 Pd    0.00705    0.03935   -0.28089
 44 Pd   -0.00700    0.09650   -1.44103
 45 O    -0.16744    0.24042    0.39892
 46 O     0.16374    0.27653    0.32646
 47 O    -0.01221    0.00091    0.16597
 48 O    -0.00054    0.01707    0.88796
 49 Pd    0.00087    0.03666   -0.14905
 50 Pd   -0.00025   -0.03820    0.34486
 51 O    -1.44900   -0.01447   -0.73682
 52 O     1.44930   -0.01429   -0.73677
 53 O    -0.00001    0.00321   -1.20842
 54 O     0.00094    0.00989    1.09675
 55 Pd   -0.00388    0.01260    0.26216
 56 Pd   -0.00165    0.00829    0.50547
 57 O    -1.19512    0.01645    0.09222
 58 O     1.19697    0.01191    0.09338
 59 O    -0.00787    0.05106   -0.34484
 60 O     0.00516    0.06823   -0.12942
 61 Pd    0.01426    0.03601   -0.12829
 62 Pd   -0.00352    0.01535   -0.01108
 63 O     0.01424   -0.00899    0.00597
 64 O    -0.01918   -0.00914    0.00931
 65 O    -0.00308   -0.02194   -0.02426
 66 O    -0.00100    0.01390   -0.00676
 67 Pd    0.00153   -0.03538   -0.18051
 68 Pd    0.00386    0.06827   -0.11696
 69 O    -0.13604   -0.36483    0.53947
 70 O     0.12968   -0.36300    0.54666
 71 O    -0.00056    0.01925    0.08970
 72 N     0.10999   -1.29206   -0.30987
 73 N    -0.09820   -0.00337    0.04303
 74 O     0.14729   -0.08830   -0.16185
 75 O    -0.08187    0.92003    0.14748

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.210961    2.341602   23.553806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209489    1.514967   25.563340    ( 0.0000,  0.0000,  0.0000)
  74 O      2.952023    2.422608   26.214516    ( 0.0000,  0.0000,  0.0000)
  75 O      3.131151    3.466774   23.762212    ( 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  13:34:00  -3.36   +inf  -359.038844    3      1      
iter:   2  13:39:11  -2.79  -2.54  -363.701319    3      1      
iter:   3  13:44:27  -3.22  -1.74  -359.034532    2      1      
iter:   4  13:49:44  -3.74  -2.76  -358.974223    3      1      
iter:   5  13:55:01  -4.31  -3.30  -358.973498    3      1      
iter:   6  14:00:16  -4.97  -3.43  -358.970765    3      1      
iter:   7  14:05:26  -5.12  -3.59  -358.968226    2      1      
iter:   8  14:10:37  -5.48  -4.02  -358.967915    2      1      
iter:   9  14:15:52  -5.77  -4.11  -358.967616    2      1      
iter:  10  14:21:08  -6.05  -4.29  -358.967842    2      1      
iter:  11  14:26:28  -6.07  -4.07  -358.967866    2      1      
iter:  12  14:31:37  -6.22  -4.32  -358.967265    3      1      
iter:  13  14:36:49  -6.43  -4.30  -358.967569    2      1      
iter:  14  14:42:05  -6.72  -4.51  -358.967741    2      1      
iter:  15  14:47:18  -6.96  -4.36  -358.967377    2      1      
iter:  16  14:52:29  -7.20  -4.63  -358.967473    2      1      
iter:  17  14:57:38  -7.24  -4.97  -358.967518    2      1      
iter:  18  15:02:51  -7.44  -4.87  -358.967351    2      1      

Converged after 18 iterations.

Dipole moment: (-56.841458, -54.704300, 1.129226) |e|*Ang

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

Kinetic:        +61.778115
Potential:     -266.134389
External:        +0.000000
XC:            -175.641972
Entropy (-ST):   -2.133667
Local:          +22.097728
--------------------------
Free energy:   -360.034185
Extrapolated:  -358.967351

Fermi level: -5.91152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98047    0.14796
  0   345     -5.96542    0.14035
  0   346     -5.93935    0.12647
  0   347     -5.88032    0.09391

  1   344     -5.92588    0.23815
  1   345     -5.90350    0.21332
  1   346     -5.89563    0.20460
  1   347     -5.88409    0.19193



Forces in eV/Ang:
  0 O    -0.00018   -0.02331    0.88666
  1 Pd    0.00034    0.00782   -0.15083
  2 Pd   -0.00008    0.03855    0.34398
  3 O    -1.44050   -0.00089   -0.73408
  4 O     1.44066   -0.00093   -0.73428
  5 O    -0.00047   -0.05562   -1.19689
  6 O     0.00038    0.00131    1.10329
  7 Pd   -0.00442   -0.03145    0.24774
  8 Pd   -0.00305    0.14913    0.72609
  9 O    -1.18517    0.00214    0.09416
 10 O     1.18592    0.00313    0.09400
 11 O    -0.00685    0.02188   -0.35727
 12 O     0.00077   -0.17521   -0.10266
 13 Pd   -0.01111    0.10991   -0.16909
 14 Pd   -0.00096   -0.03122   -0.00850
 15 O    -0.02718    0.00779    0.00160
 16 O     0.01241    0.01217    0.01859
 17 O    -0.02588   -0.09879   -0.56733
 18 O     0.02527   -0.00311    0.00544
 19 Pd    0.00240   -0.02940   -0.01084
 20 Ir    0.00449    0.16945    0.36546
 21 O    -0.19462    0.19278    0.25371
 22 O     0.18178    0.18414    0.24999
 23 O     0.00530    0.03215    0.15841
 24 O     0.00009    0.00369    0.87104
 25 Pd    0.00128   -0.03824   -0.15572
 26 Pd    0.00006   -0.00138    0.34857
 27 O    -1.44622    0.01594   -0.73342
 28 O     1.44651    0.01579   -0.73333
 29 O    -0.00236    0.03533   -1.17953
 30 O     0.00033   -0.00490    1.14744
 31 Pd   -0.00334    0.00190    0.23345
 32 Pd   -0.00830   -0.10936    0.42910
 33 O    -1.19407   -0.01225    0.07447
 34 O     1.19643   -0.00905    0.07462
 35 O    -0.00213   -0.02728   -0.35483
 36 O    -0.00032    0.01998    0.28550
 37 Pd    0.00136    0.08305   -0.05923
 38 Pd    0.00209   -0.00599   -0.00047
 39 O     0.01158    0.00876    0.01010
 40 O    -0.01724    0.00769    0.01126
 41 O    -0.02530   -0.09609   -0.22609
 42 O    -0.00336    0.02023    0.04303
 43 Pd    0.00712    0.03944   -0.27890
 44 Pd   -0.00699    0.09221   -1.44014
 45 O    -0.16997    0.23524    0.39575
 46 O     0.16671    0.26993    0.32436
 47 O    -0.01230    0.00146    0.16518
 48 O    -0.00053    0.01710    0.88735
 49 Pd    0.00086    0.03666   -0.14798
 50 Pd   -0.00025   -0.03813    0.34565
 51 O    -1.44863   -0.01447   -0.73668
 52 O     1.44893   -0.01430   -0.73663
 53 O    -0.00000    0.00312   -1.20784
 54 O     0.00092    0.01002    1.09888
 55 Pd   -0.00388    0.01257    0.26269
 56 Pd   -0.00164    0.00855    0.50590
 57 O    -1.19508    0.01643    0.09297
 58 O     1.19694    0.01190    0.09414
 59 O    -0.00780    0.05122   -0.34486
 60 O     0.00513    0.06931   -0.12892
 61 Pd    0.01437    0.03621   -0.12972
 62 Pd   -0.00349    0.01539   -0.01249
 63 O     0.01417   -0.00897    0.00639
 64 O    -0.01913   -0.00913    0.00967
 65 O    -0.00306   -0.02177   -0.02724
 66 O    -0.00132    0.01392   -0.00689
 67 Pd    0.00158   -0.03600   -0.18060
 68 Pd    0.00398    0.06875   -0.11690
 69 O    -0.13512   -0.36360    0.54319
 70 O     0.12872   -0.36173    0.55048
 71 O    -0.00054    0.01924    0.09007
 72 N     0.08758   -1.04564   -0.22792
 73 N    -0.07778   -0.11289    0.02171
 74 O     0.12021   -0.00703   -0.14170
 75 O    -0.05436    0.70955    0.12087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.213207    2.334031   23.556603    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206772    1.517294   25.562369    ( 0.0000,  0.0000,  0.0000)
  74 O      2.954237    2.424562   26.217336    ( 0.0000,  0.0000,  0.0000)
  75 O      3.130323    3.462261   23.758911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:33:44  -3.45   +inf  -358.986506    3      1      
iter:   2  15:38:55  -3.32  -2.83  -360.364248    3      1      
iter:   3  15:44:08  -3.63  -1.98  -358.975914    3      1      
iter:   4  15:49:24  -4.30  -3.25  -358.978477    3      1      
iter:   5  15:54:40  -4.96  -3.43  -358.972950    3      1      
iter:   6  15:59:56  -5.20  -3.72  -358.971268    2      1      
iter:   7  16:05:14  -5.63  -3.92  -358.972275    2      1      
iter:   8  16:10:32  -5.68  -4.01  -358.970932    2      1      
iter:   9  16:15:47  -6.09  -4.14  -358.971335    2      1      
iter:  10  16:20:59  -6.11  -4.30  -358.971250    2      1      
iter:  11  16:26:14  -6.19  -4.37  -358.971000    2      1      
iter:  12  16:31:31  -6.55  -4.42  -358.971127    2      1      
iter:  13  16:36:48  -6.54  -4.18  -358.971455    2      1      
iter:  14  16:41:59  -6.89  -4.39  -358.971131    2      1      
iter:  15  16:47:09  -7.06  -4.88  -358.971144    2      1      
iter:  16  16:52:23  -7.24  -4.84  -358.971205    2      1      
iter:  17  16:57:38  -7.28  -4.90  -358.971119    2      1      
iter:  18  17:02:55  -7.78  -4.97  -358.971105    2      1      

Converged after 18 iterations.

Dipole moment: (-56.840939, -54.700192, 1.121478) |e|*Ang

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

Kinetic:        +61.464962
Potential:     -265.886961
External:        +0.000000
XC:            -175.580300
Entropy (-ST):   -2.133198
Local:          +22.097794
--------------------------
Free energy:   -360.037704
Extrapolated:  -358.971105

Fermi level: -5.91853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98746    0.14796
  0   345     -5.97234    0.14030
  0   346     -5.94641    0.12650
  0   347     -5.88763    0.09408

  1   344     -5.93305    0.23833
  1   345     -5.91049    0.21330
  1   346     -5.90255    0.20451
  1   347     -5.89091    0.19173



Forces in eV/Ang:
  0 O    -0.00018   -0.02327    0.88765
  1 Pd    0.00035    0.00793   -0.15167
  2 Pd   -0.00007    0.03856    0.34408
  3 O    -1.44105   -0.00085   -0.73365
  4 O     1.44121   -0.00089   -0.73385
  5 O    -0.00047   -0.05563   -1.19703
  6 O     0.00038    0.00133    1.09852
  7 Pd   -0.00443   -0.03141    0.24623
  8 Pd   -0.00305    0.14921    0.72499
  9 O    -1.18529    0.00220    0.09358
 10 O     1.18604    0.00319    0.09342
 11 O    -0.00685    0.02191   -0.35781
 12 O     0.00078   -0.17525   -0.10370
 13 Pd   -0.01127    0.10959   -0.16916
 14 Pd   -0.00098   -0.03130   -0.00864
 15 O    -0.02701    0.00780    0.00102
 16 O     0.01223    0.01220    0.01808
 17 O    -0.02649   -0.09524   -0.57043
 18 O     0.02520   -0.00322    0.00579
 19 Pd    0.00207   -0.02869   -0.00944
 20 Ir    0.00875    0.15969    0.37649
 21 O    -0.19449    0.19271    0.25137
 22 O     0.18157    0.18404    0.24788
 23 O     0.00518    0.03127    0.15639
 24 O     0.00009    0.00365    0.87201
 25 Pd    0.00128   -0.03832   -0.15651
 26 Pd    0.00006   -0.00143    0.34860
 27 O    -1.44680    0.01591   -0.73300
 28 O     1.44708    0.01576   -0.73291
 29 O    -0.00234    0.03527   -1.17948
 30 O     0.00034   -0.00496    1.14270
 31 Pd   -0.00335    0.00187    0.23194
 32 Pd   -0.00826   -0.10935    0.42777
 33 O    -1.19420   -0.01231    0.07385
 34 O     1.19656   -0.00912    0.07400
 35 O    -0.00214   -0.02737   -0.35550
 36 O    -0.00038    0.02025    0.28506
 37 Pd    0.00097    0.08175   -0.05925
 38 Pd    0.00211   -0.00606   -0.00080
 39 O     0.01179    0.00870    0.00950
 40 O    -0.01744    0.00756    0.01078
 41 O    -0.02542   -0.09529   -0.22446
 42 O    -0.00336    0.01993    0.04389
 43 Pd    0.00717    0.04003   -0.27543
 44 Pd   -0.00704    0.08903   -1.43797
 45 O    -0.17266    0.23133    0.39561
 46 O     0.16977    0.26485    0.32529
 47 O    -0.01230    0.00186    0.16329
 48 O    -0.00053    0.01710    0.88831
 49 Pd    0.00084    0.03666   -0.14879
 50 Pd   -0.00025   -0.03809    0.34566
 51 O    -1.44917   -0.01449   -0.73630
 52 O     1.44947   -0.01431   -0.73625
 53 O     0.00001    0.00312   -1.20779
 54 O     0.00092    0.01008    1.09418
 55 Pd   -0.00388    0.01256    0.26118
 56 Pd   -0.00163    0.00864    0.50443
 57 O    -1.19520    0.01642    0.09232
 58 O     1.19706    0.01189    0.09350
 59 O    -0.00782    0.05125   -0.34556
 60 O     0.00514    0.06956   -0.12894
 61 Pd    0.01446    0.03623   -0.13020
 62 Pd   -0.00346    0.01566   -0.01275
 63 O     0.01430   -0.00900    0.00595
 64 O    -0.01927   -0.00915    0.00928
 65 O    -0.00300   -0.02210   -0.02714
 66 O    -0.00139    0.01419   -0.00634
 67 Pd    0.00166   -0.03662   -0.17915
 68 Pd    0.00404    0.06914   -0.11617
 69 O    -0.13481   -0.36350    0.54332
 70 O     0.12838   -0.36169    0.55069
 71 O    -0.00056    0.01925    0.08916
 72 N     0.05275   -0.89004   -0.23176
 73 N    -0.09778   -0.04958    0.10292
 74 O     0.13474   -0.08323   -0.22389
 75 O    -0.02468    0.54987    0.11349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     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  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.215153    2.326257   23.559236    ( 0.0000,  0.0000,  0.0000)
  73 N      3.203803    1.520562   25.562496    ( 0.0000,  0.0000,  0.0000)
  74 O      2.956632    2.425669   26.219333    ( 0.0000,  0.0000,  0.0000)
  75 O      3.129698    3.457795   23.755774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:13:55  -3.47   +inf  -359.029625    3      1      
iter:   2  17:19:05  -3.10  -2.70  -361.387866    3      1      
iter:   3  17:24:16  -3.53  -1.82  -358.992904    3      1      
iter:   4  17:29:27  -3.99  -2.93  -358.982317    2      1      
iter:   5  17:34:46  -4.63  -3.40  -358.973776    3      1      
iter:   6  17:40:04  -5.08  -3.43  -358.975934    3      1      
iter:   7  17:45:19  -5.41  -3.79  -358.975331    3      1      
iter:   8  17:50:29  -5.85  -4.01  -358.974724    2      1      
iter:   9  17:55:39  -6.02  -4.34  -358.974470    2      1      
iter:  10  18:00:56  -6.39  -4.20  -358.975046    2      1      
iter:  11  18:06:12  -6.17  -4.03  -358.974237    2      1      
iter:  12  18:11:26  -6.32  -4.44  -358.974728    2      1      
iter:  13  18:16:35  -6.49  -4.22  -358.974378    2      1      
iter:  14  18:21:45  -6.78  -4.46  -358.974402    2      1      
iter:  15  18:26:54  -6.92  -4.83  -358.974276    2      1      
iter:  16  18:32:07  -7.17  -4.57  -358.974623    2      1      
iter:  17  18:37:22  -7.61  -4.50  -358.974427    2      1      

Converged after 17 iterations.

Dipole moment: (-56.840904, -54.700165, 1.124302) |e|*Ang

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

Kinetic:        +61.348076
Potential:     -265.782759
External:        +0.000000
XC:            -175.573296
Entropy (-ST):   -2.132478
Local:          +22.099791
--------------------------
Free energy:   -360.040666
Extrapolated:  -358.974427

Fermi level: -5.91585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98481    0.14798
  0   345     -5.96967    0.14031
  0   346     -5.94366    0.12646
  0   347     -5.88473    0.09396

  1   344     -5.93029    0.23824
  1   345     -5.90790    0.21339
  1   346     -5.89992    0.20456
  1   347     -5.88834    0.19185



Forces in eV/Ang:
  0 O    -0.00018   -0.02328    0.88727
  1 Pd    0.00035    0.00762   -0.15184
  2 Pd   -0.00007    0.03851    0.34326
  3 O    -1.44085   -0.00113   -0.73437
  4 O     1.44101   -0.00117   -0.73457
  5 O    -0.00047   -0.05569   -1.19758
  6 O     0.00039    0.00125    1.10225
  7 Pd   -0.00445   -0.03176    0.24756
  8 Pd   -0.00304    0.14918    0.72650
  9 O    -1.18532    0.00184    0.09355
 10 O     1.18608    0.00283    0.09340
 11 O    -0.00689    0.02184   -0.35723
 12 O     0.00077   -0.17515   -0.10377
 13 Pd   -0.01146    0.10897   -0.16778
 14 Pd   -0.00094   -0.03130   -0.00749
 15 O    -0.02709    0.00744    0.00103
 16 O     0.01231    0.01187    0.01808
 17 O    -0.02711   -0.09201   -0.57305
 18 O     0.02541   -0.00325    0.00523
 19 Pd    0.00187   -0.02869   -0.00834
 20 Ir    0.01248    0.15196    0.38711
 21 O    -0.19519    0.19156    0.25037
 22 O     0.18224    0.18300    0.24723
 23 O     0.00515    0.03040    0.15614
 24 O     0.00009    0.00381    0.87173
 25 Pd    0.00128   -0.03808   -0.15674
 26 Pd    0.00007   -0.00111    0.34791
 27 O    -1.44660    0.01614   -0.73376
 28 O     1.44689    0.01599   -0.73367
 29 O    -0.00233    0.03529   -1.17983
 30 O     0.00034   -0.00460    1.14594
 31 Pd   -0.00336    0.00218    0.23330
 32 Pd   -0.00821   -0.10891    0.42884
 33 O    -1.19426   -0.01202    0.07379
 34 O     1.19662   -0.00883    0.07395
 35 O    -0.00216   -0.02704   -0.35493
 36 O    -0.00039    0.02033    0.28563
 37 Pd    0.00062    0.08059   -0.05774
 38 Pd    0.00213   -0.00572    0.00008
 39 O     0.01171    0.00890    0.00964
 40 O    -0.01736    0.00769    0.01094
 41 O    -0.02525   -0.09472   -0.22045
 42 O    -0.00331    0.01992    0.04346
 43 Pd    0.00723    0.04094   -0.27266
 44 Pd   -0.00680    0.08533   -1.43687
 45 O    -0.17597    0.22814    0.39621
 46 O     0.17341    0.26023    0.32700
 47 O    -0.01254    0.00225    0.16269
 48 O    -0.00053    0.01694    0.88808
 49 Pd    0.00083    0.03673   -0.14884
 50 Pd   -0.00025   -0.03835    0.34501
 51 O    -1.44905   -0.01444   -0.73690
 52 O     1.44935   -0.01426   -0.73685
 53 O     0.00004    0.00309   -1.20826
 54 O     0.00093    0.00978    1.09724
 55 Pd   -0.00388    0.01261    0.26238
 56 Pd   -0.00162    0.00837    0.50529
 57 O    -1.19535    0.01648    0.09230
 58 O     1.19720    0.01196    0.09349
 59 O    -0.00786    0.05098   -0.34494
 60 O     0.00509    0.06966   -0.12835
 61 Pd    0.01454    0.03651   -0.12879
 62 Pd   -0.00338    0.01540   -0.01186
 63 O     0.01437   -0.00895    0.00584
 64 O    -0.01936   -0.00909    0.00915
 65 O    -0.00314   -0.02193   -0.02582
 66 O    -0.00116    0.01408   -0.00700
 67 Pd    0.00170   -0.03709   -0.17951
 68 Pd    0.00414    0.06870   -0.11567
 69 O    -0.13585   -0.36378    0.54077
 70 O     0.12944   -0.36191    0.54811
 71 O    -0.00061    0.01954    0.08981
 72 N     0.02189   -0.66205   -0.26157
 73 N    -0.05091   -0.22124    0.01643
 74 O     0.08483    0.06768   -0.14093
 75 O     0.00336    0.35323    0.09134

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.216871    2.318862   23.561529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201224    1.522559   25.562104    ( 0.0000,  0.0000,  0.0000)
  74 O      2.958561    2.428346   26.222438    ( 0.0000,  0.0000,  0.0000)
  75 O      3.129224    3.453032   23.752529    ( 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  18:53:23  -3.45   +inf  -359.006265    3      1      
iter:   2  18:58:39  -3.03  -2.66  -361.759212    4      1      
iter:   3  19:03:51  -3.37  -1.84  -359.003076    3      1      
iter:   4  19:09:09  -4.04  -3.01  -358.996705    3      1      
iter:   5  19:14:25  -4.57  -2.93  -358.980311    3      1      
iter:   6  19:19:45  -5.09  -3.79  -358.977543    3      1      
iter:   7  19:25:02  -5.35  -3.97  -358.976767    2      1      
iter:   8  19:30:15  -5.44  -4.18  -358.975985    2      1      
iter:   9  19:35:29  -5.77  -4.00  -358.977116    2      1      
iter:  10  19:40:47  -6.18  -3.97  -358.975982    2      1      
iter:  11  19:46:04  -6.46  -4.35  -358.976371    2      1      
iter:  12  19:51:21  -6.57  -4.20  -358.976069    2      1      
iter:  13  19:56:31  -6.45  -4.45  -358.976189    2      1      
iter:  14  20:01:41  -6.54  -4.59  -358.976037    2      1      
iter:  15  20:06:49  -6.85  -4.71  -358.976429    2      1      
iter:  16  20:11:57  -7.07  -4.31  -358.975933    2      1      
iter:  17  20:17:09  -7.24  -4.79  -358.976173    2      1      
iter:  18  20:22:25  -7.30  -4.44  -358.975991    2      1      
iter:  19  20:27:37  -7.51  -4.98  -358.976042    2      1      

Converged after 19 iterations.

Dipole moment: (-56.840343, -54.695055, 1.113583) |e|*Ang

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

Kinetic:        +60.988915
Potential:     -265.499474
External:        +0.000000
XC:            -175.496867
Entropy (-ST):   -2.132396
Local:          +22.097583
--------------------------
Free energy:   -360.042240
Extrapolated:  -358.976042

Fermi level: -5.92481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99378    0.14798
  0   345     -5.97861    0.14030
  0   346     -5.95258    0.12644
  0   347     -5.89371    0.09397

  1   344     -5.93923    0.23821
  1   345     -5.91688    0.21341
  1   346     -5.90885    0.20452
  1   347     -5.89726    0.19181



Forces in eV/Ang:
  0 O    -0.00018   -0.02323    0.88740
  1 Pd    0.00035    0.00771   -0.15179
  2 Pd   -0.00007    0.03851    0.34354
  3 O    -1.44061   -0.00110   -0.73387
  4 O     1.44076   -0.00114   -0.73408
  5 O    -0.00048   -0.05570   -1.19764
  6 O     0.00039    0.00125    1.10172
  7 Pd   -0.00445   -0.03174    0.24732
  8 Pd   -0.00304    0.14929    0.72661
  9 O    -1.18515    0.00188    0.09393
 10 O     1.18590    0.00287    0.09377
 11 O    -0.00686    0.02186   -0.35725
 12 O     0.00078   -0.17507   -0.10431
 13 Pd   -0.01159    0.10854   -0.16805
 14 Pd   -0.00093   -0.03130   -0.00748
 15 O    -0.02706    0.00748    0.00137
 16 O     0.01227    0.01192    0.01842
 17 O    -0.02760   -0.08837   -0.57578
 18 O     0.02525   -0.00328    0.00515
 19 Pd    0.00162   -0.02797   -0.00782
 20 Ir    0.01590    0.14146    0.39414
 21 O    -0.19532    0.19164    0.24888
 22 O     0.18236    0.18305    0.24594
 23 O     0.00499    0.02974    0.15262
 24 O     0.00009    0.00379    0.87186
 25 Pd    0.00127   -0.03815   -0.15667
 26 Pd    0.00007   -0.00117    0.34820
 27 O    -1.44636    0.01611   -0.73326
 28 O     1.44665    0.01596   -0.73317
 29 O    -0.00233    0.03529   -1.17977
 30 O     0.00033   -0.00464    1.14553
 31 Pd   -0.00336    0.00216    0.23310
 32 Pd   -0.00817   -0.10890    0.42873
 33 O    -1.19411   -0.01209    0.07414
 34 O     1.19647   -0.00890    0.07431
 35 O    -0.00215   -0.02712   -0.35495
 36 O    -0.00038    0.02062    0.28549
 37 Pd    0.00028    0.07941   -0.05787
 38 Pd    0.00216   -0.00564    0.00009
 39 O     0.01182    0.00879    0.01002
 40 O    -0.01745    0.00752    0.01131
 41 O    -0.02530   -0.09435   -0.21843
 42 O    -0.00332    0.01984    0.04373
 43 Pd    0.00726    0.04144   -0.27031
 44 Pd   -0.00684    0.08273   -1.43569
 45 O    -0.17875    0.22457    0.39571
 46 O     0.17643    0.25587    0.32742
 47 O    -0.01247    0.00266    0.16002
 48 O    -0.00053    0.01691    0.88824
 49 Pd    0.00082    0.03676   -0.14875
 50 Pd   -0.00025   -0.03831    0.34530
 51 O    -1.44880   -0.01444   -0.73645
 52 O     1.44910   -0.01425   -0.73640
 53 O     0.00004    0.00302   -1.20826
 54 O     0.00092    0.00982    1.09686
 55 Pd   -0.00389    0.01260    0.26214
 56 Pd   -0.00161    0.00843    0.50502
 57 O    -1.19522    0.01649    0.09275
 58 O     1.19708    0.01197    0.09395
 59 O    -0.00784    0.05103   -0.34495
 60 O     0.00509    0.07000   -0.12822
 61 Pd    0.01460    0.03642   -0.12919
 62 Pd   -0.00334    0.01542   -0.01183
 63 O     0.01432   -0.00896    0.00630
 64 O    -0.01931   -0.00909    0.00959
 65 O    -0.00320   -0.02191   -0.02506
 66 O    -0.00131    0.01404   -0.00686
 67 Pd    0.00176   -0.03764   -0.17918
 68 Pd    0.00422    0.06871   -0.11595
 69 O    -0.13561   -0.36355    0.54199
 70 O     0.12914   -0.36173    0.54941
 71 O    -0.00061    0.01931    0.08785
 72 N     0.00868   -0.51230   -0.25637
 73 N    -0.07491   -0.08481    0.15349
 74 O     0.12232   -0.08554   -0.27175
 75 O     0.02190    0.21226    0.07059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.218548    2.311426   23.563630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198385    1.526099   25.563347    ( 0.0000,  0.0000,  0.0000)
  74 O      2.960939    2.429384   26.224164    ( 0.0000,  0.0000,  0.0000)
  75 O      3.128828    3.448340   23.749264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:38  -3.50   +inf  -358.992802    3      1      
iter:   2  20:43:54  -3.98  -3.18  -359.056863    3      1      
iter:   3  20:49:12  -4.19  -2.60  -359.008726    3      1      
iter:   4  20:54:29  -4.44  -2.70  -358.990234    3      1      
iter:   5  20:59:40  -4.96  -3.22  -358.978295    3      1      
iter:   6  21:04:52  -5.34  -3.77  -358.977342    2      1      
iter:   7  21:10:02  -5.63  -3.92  -358.977571    2      1      
iter:   8  21:15:19  -5.86  -4.35  -358.977448    2      1      
iter:   9  21:20:34  -5.97  -4.41  -358.977468    2      1      
iter:  10  21:25:50  -6.00  -4.42  -358.977824    2      1      
iter:  11  21:31:07  -6.20  -4.31  -358.977080    2      1      
iter:  12  21:36:18  -6.70  -4.11  -358.977712    2      1      
iter:  13  21:41:29  -6.88  -4.13  -358.977684    2      1      
iter:  14  21:46:39  -6.89  -4.67  -358.977460    2      1      
iter:  15  21:51:53  -7.02  -4.86  -358.977489    2      1      
iter:  16  21:57:07  -7.13  -4.99  -358.977561    2      1      
iter:  17  22:02:21  -7.41  -4.96  -358.977388    2      1      

Converged after 17 iterations.

Dipole moment: (-56.840587, -54.696442, 1.122670) |e|*Ang

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

Kinetic:        +61.060440
Potential:     -265.545772
External:        +0.000000
XC:            -175.527728
Entropy (-ST):   -2.131979
Local:          +22.101661
--------------------------
Free energy:   -360.043378
Extrapolated:  -358.977388

Fermi level: -5.91742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98646    0.14801
  0   345     -5.97123    0.14030
  0   346     -5.94517    0.12643
  0   347     -5.88633    0.09398

  1   344     -5.93173    0.23809
  1   345     -5.90959    0.21352
  1   346     -5.90142    0.20448
  1   347     -5.88981    0.19174



Forces in eV/Ang:
  0 O    -0.00019   -0.02318    0.88752
  1 Pd    0.00035    0.00812   -0.15161
  2 Pd   -0.00007    0.03857    0.34400
  3 O    -1.44105   -0.00085   -0.73374
  4 O     1.44121   -0.00088   -0.73395
  5 O    -0.00048   -0.05569   -1.19746
  6 O     0.00039    0.00132    1.09982
  7 Pd   -0.00445   -0.03142    0.24684
  8 Pd   -0.00303    0.14943    0.72645
  9 O    -1.18533    0.00223    0.09366
 10 O     1.18609    0.00321    0.09351
 11 O    -0.00685    0.02193   -0.35785
 12 O     0.00078   -0.17520   -0.10538
 13 Pd   -0.01171    0.10845   -0.16865
 14 Pd   -0.00095   -0.03125   -0.00862
 15 O    -0.02707    0.00766    0.00079
 16 O     0.01225    0.01213    0.01786
 17 O    -0.02786   -0.08504   -0.57949
 18 O     0.02517   -0.00333    0.00503
 19 Pd    0.00139   -0.02728   -0.00722
 20 Ir    0.01905    0.13242    0.40458
 21 O    -0.19495    0.19153    0.24650
 22 O     0.18187    0.18300    0.24385
 23 O     0.00509    0.02874    0.15432
 24 O     0.00009    0.00364    0.87181
 25 Pd    0.00127   -0.03849   -0.15644
 26 Pd    0.00007   -0.00143    0.34845
 27 O    -1.44684    0.01590   -0.73312
 28 O     1.44712    0.01576   -0.73303
 29 O    -0.00230    0.03519   -1.17921
 30 O     0.00033   -0.00498    1.14414
 31 Pd   -0.00336    0.00190    0.23261
 32 Pd   -0.00813   -0.10932    0.42839
 33 O    -1.19431   -0.01239    0.07386
 34 O     1.19667   -0.00921    0.07403
 35 O    -0.00216   -0.02748   -0.35557
 36 O    -0.00046    0.02034    0.28541
 37 Pd   -0.00004    0.07795   -0.05868
 38 Pd    0.00218   -0.00593   -0.00114
 39 O     0.01181    0.00854    0.00939
 40 O    -0.01743    0.00722    0.01073
 41 O    -0.02547   -0.09404   -0.21967
 42 O    -0.00335    0.01934    0.04395
 43 Pd    0.00724    0.04165   -0.26839
 44 Pd   -0.00649    0.08010   -1.43483
 45 O    -0.18049    0.22069    0.39420
 46 O     0.17830    0.25094    0.32650
 47 O    -0.01258    0.00311    0.16100
 48 O    -0.00053    0.01701    0.88817
 49 Pd    0.00081    0.03670   -0.14868
 50 Pd   -0.00025   -0.03810    0.34550
 51 O    -1.44919   -0.01450   -0.73644
 52 O     1.44949   -0.01432   -0.73639
 53 O     0.00005    0.00305   -1.20775
 54 O     0.00091    0.01013    1.09558
 55 Pd   -0.00389    0.01252    0.26171
 56 Pd   -0.00161    0.00888    0.50461
 57 O    -1.19536    0.01641    0.09244
 58 O     1.19722    0.01190    0.09364
 59 O    -0.00782    0.05131   -0.34563
 60 O     0.00507    0.07081   -0.12801
 61 Pd    0.01467    0.03651   -0.13032
 62 Pd   -0.00335    0.01576   -0.01299
 63 O     0.01434   -0.00900    0.00584
 64 O    -0.01934   -0.00913    0.00916
 65 O    -0.00311   -0.02197   -0.02719
 66 O    -0.00144    0.01449   -0.00677
 67 Pd    0.00177   -0.03796   -0.17842
 68 Pd    0.00428    0.06966   -0.11475
 69 O    -0.13515   -0.36308    0.54348
 70 O     0.12869   -0.36122    0.55094
 71 O    -0.00060    0.01957    0.08990
 72 N    -0.00316   -0.36124   -0.25477
 73 N     0.01265   -0.37483   -0.02134
 74 O     0.05331    0.16612   -0.11328
 75 O     0.03900    0.08037    0.05530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.220219    2.303920   23.565930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.196171    1.527773   25.563567    ( 0.0000,  0.0000,  0.0000)
  74 O      2.962862    2.432356   26.227255    ( 0.0000,  0.0000,  0.0000)
  75 O      3.128470    3.443566   23.745862    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:49  -3.47   +inf  -358.982598    3      1      
iter:   2  22:26:09  -3.78  -2.99  -359.144667    4      1      
iter:   3  22:31:28  -3.94  -2.42  -359.094948    3      1      
iter:   4  22:36:45  -4.21  -2.53  -358.979025    3      1      
iter:   5  22:42:02  -4.85  -3.13  -358.980995    3      1      
iter:   6  22:47:12  -5.46  -3.75  -358.978517    3      1      
iter:   7  22:52:21  -5.65  -4.05  -358.978441    2      1      
iter:   8  22:57:37  -5.47  -4.21  -358.977950    2      1      
iter:   9  23:02:55  -5.80  -4.30  -358.978574    2      1      
iter:  10  23:08:13  -6.04  -3.82  -358.977813    2      1      
iter:  11  23:13:29  -6.54  -4.28  -358.978158    2      1      
iter:  12  23:18:40  -6.57  -4.43  -358.977495    2      1      
iter:  13  23:23:50  -6.50  -4.34  -358.978124    2      1      
iter:  14  23:29:01  -6.61  -4.63  -358.977925    2      1      
iter:  15  23:34:17  -6.74  -4.95  -358.977982    2      1      
iter:  16  23:39:33  -7.25  -4.49  -358.977815    2      1      
iter:  17  23:44:49  -7.36  -4.48  -358.977977    2      1      
iter:  18  23:50:01  -7.34  -4.93  -358.977781    2      1      
iter:  19  23:55:09  -7.70  -4.93  -358.977926    2      1      

Converged after 19 iterations.

Dipole moment: (-56.839926, -54.690936, 1.110646) |e|*Ang

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

Kinetic:        +60.676814
Potential:     -265.244379
External:        +0.000000
XC:            -175.441587
Entropy (-ST):   -2.131728
Local:          +22.097091
--------------------------
Free energy:   -360.043790
Extrapolated:  -358.977926

Fermi level: -5.92735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99637    0.14800
  0   345     -5.98115    0.14030
  0   346     -5.95507    0.12641
  0   347     -5.89630    0.09400

  1   344     -5.94174    0.23818
  1   345     -5.91951    0.21351
  1   346     -5.91136    0.20449
  1   347     -5.89975    0.19174



Forces in eV/Ang:
  0 O    -0.00019   -0.02312    0.88796
  1 Pd    0.00035    0.00827   -0.15197
  2 Pd   -0.00007    0.03858    0.34398
  3 O    -1.44092   -0.00077   -0.73372
  4 O     1.44108   -0.00081   -0.73393
  5 O    -0.00048   -0.05573   -1.19811
  6 O     0.00039    0.00132    1.09969
  7 Pd   -0.00447   -0.03135    0.24689
  8 Pd   -0.00303    0.14957    0.72664
  9 O    -1.18522    0.00228    0.09357
 10 O     1.18597    0.00326    0.09343
 11 O    -0.00687    0.02195   -0.35765
 12 O     0.00079   -0.17504   -0.10563
 13 Pd   -0.01183    0.10818   -0.16778
 14 Pd   -0.00092   -0.03125   -0.00739
 15 O    -0.02693    0.00768    0.00103
 16 O     0.01211    0.01216    0.01811
 17 O    -0.02836   -0.08107   -0.58087
 18 O     0.02524   -0.00338    0.00496
 19 Pd    0.00118   -0.02689   -0.00676
 20 Ir    0.02228    0.12142    0.40996
 21 O    -0.19556    0.19101    0.24537
 22 O     0.18253    0.18254    0.24300
 23 O     0.00489    0.02817    0.15018
 24 O     0.00009    0.00357    0.87221
 25 Pd    0.00126   -0.03863   -0.15679
 26 Pd    0.00007   -0.00151    0.34839
 27 O    -1.44673    0.01582   -0.73310
 28 O     1.44701    0.01568   -0.73301
 29 O    -0.00231    0.03516   -1.17975
 30 O     0.00033   -0.00506    1.14427
 31 Pd   -0.00337    0.00184    0.23269
 32 Pd   -0.00809   -0.10935    0.42837
 33 O    -1.19424   -0.01246    0.07373
 34 O     1.19660   -0.00928    0.07391
 35 O    -0.00217   -0.02758   -0.35535
 36 O    -0.00045    0.02064    0.28544
 37 Pd   -0.00037    0.07654   -0.05755
 38 Pd    0.00220   -0.00596   -0.00003
 39 O     0.01204    0.00847    0.00973
 40 O    -0.01766    0.00708    0.01111
 41 O    -0.02542   -0.09379   -0.21566
 42 O    -0.00330    0.01939    0.04421
 43 Pd    0.00727    0.04240   -0.26582
 44 Pd   -0.00644    0.07719   -1.43374
 45 O    -0.18365    0.21776    0.39552
 46 O     0.18168    0.24710    0.32883
 47 O    -0.01257    0.00333    0.15784
 48 O    -0.00052    0.01703    0.88857
 49 Pd    0.00079    0.03672   -0.14909
 50 Pd   -0.00025   -0.03802    0.34543
 51 O    -1.44904   -0.01450   -0.73648
 52 O     1.44934   -0.01432   -0.73642
 53 O     0.00006    0.00303   -1.20836
 54 O     0.00092    0.01020    1.09572
 55 Pd   -0.00389    0.01251    0.26183
 56 Pd   -0.00160    0.00900    0.50445
 57 O    -1.19529    0.01641    0.09235
 58 O     1.19714    0.01191    0.09356
 59 O    -0.00785    0.05139   -0.34537
 60 O     0.00507    0.07100   -0.12777
 61 Pd    0.01473    0.03642   -0.12935
 62 Pd   -0.00328    0.01589   -0.01188
 63 O     0.01451   -0.00902    0.00609
 64 O    -0.01952   -0.00914    0.00941
 65 O    -0.00319   -0.02185   -0.02505
 66 O    -0.00135    0.01437   -0.00677
 67 Pd    0.00182   -0.03854   -0.17851
 68 Pd    0.00437    0.06928   -0.11560
 69 O    -0.13566   -0.36346    0.54182
 70 O     0.12917   -0.36165    0.54936
 71 O    -0.00064    0.01945    0.08749
 72 N    -0.01636   -0.16605   -0.27328
 73 N    -0.03453   -0.20375    0.14370
 74 O     0.10380   -0.01761   -0.26296
 75 O     0.05535   -0.04709    0.05396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.221846    2.296870   23.567934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193603    1.530692   25.565351    ( 0.0000,  0.0000,  0.0000)
  74 O      2.965221    2.434210   26.229406    ( 0.0000,  0.0000,  0.0000)
  75 O      3.128181    3.438877   23.742561    ( 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  00:08:22  -3.54   +inf  -358.982031    3      1      
iter:   2  00:13:40  -4.29  -3.59  -358.980227    3      1      
iter:   3  00:18:57  -4.56  -3.20  -359.007567    3      1      
iter:   4  00:24:07  -4.77  -2.85  -358.977927    2      1      
iter:   5  00:29:17  -5.17  -3.81  -358.979281    3      1      
iter:   6  00:34:39  -5.49  -3.81  -358.977049    3      1      
iter:   7  00:39:57  -5.90  -4.05  -358.977600    3      1      
iter:   8  00:45:17  -6.09  -4.45  -358.977491    2      1      
iter:   9  00:50:35  -6.09  -4.50  -358.978067    2      1      
iter:  10  00:55:47  -6.33  -4.09  -358.977196    2      1      
iter:  11  01:00:59  -6.63  -4.08  -358.977731    2      1      
iter:  12  01:06:19  -6.91  -4.65  -358.977405    2      1      
iter:  13  01:11:40  -7.08  -4.51  -358.977646    2      1      
iter:  14  01:16:58  -7.01  -4.47  -358.977668    2      1      
iter:  15  01:22:16  -7.06  -4.83  -358.977643    2      1      
iter:  16  01:27:34  -7.43  -5.03  -358.977511    2      1      

Converged after 16 iterations.

Dipole moment: (-56.839953, -54.690952, 1.115741) |e|*Ang

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

Kinetic:        +60.656009
Potential:     -265.219354
External:        +0.000000
XC:            -175.447942
Entropy (-ST):   -2.131595
Local:          +22.099573
--------------------------
Free energy:   -360.043308
Extrapolated:  -358.977511

Fermi level: -5.92346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99252    0.14802
  0   345     -5.97722    0.14028
  0   346     -5.95116    0.12640
  0   347     -5.89244    0.09402

  1   344     -5.93778    0.23811
  1   345     -5.91570    0.21361
  1   346     -5.90740    0.20442
  1   347     -5.89575    0.19163



Forces in eV/Ang:
  0 O    -0.00019   -0.02307    0.88801
  1 Pd    0.00035    0.00847   -0.15205
  2 Pd   -0.00007    0.03860    0.34388
  3 O    -1.44121   -0.00067   -0.73360
  4 O     1.44137   -0.00071   -0.73381
  5 O    -0.00049   -0.05574   -1.19796
  6 O     0.00039    0.00136    1.09703
  7 Pd   -0.00447   -0.03120    0.24607
  8 Pd   -0.00302    0.14966    0.72621
  9 O    -1.18529    0.00243    0.09345
 10 O     1.18605    0.00341    0.09331
 11 O    -0.00684    0.02198   -0.35785
 12 O     0.00079   -0.17525   -0.10642
 13 Pd   -0.01194    0.10784   -0.16844
 14 Pd   -0.00094   -0.03123   -0.00833
 15 O    -0.02696    0.00771    0.00065
 16 O     0.01212    0.01220    0.01773
 17 O    -0.02864   -0.07759   -0.58450
 18 O     0.02508   -0.00342    0.00493
 19 Pd    0.00095   -0.02617   -0.00630
 20 Ir    0.02537    0.11108    0.41786
 21 O    -0.19519    0.19108    0.24294
 22 O     0.18208    0.18272    0.24088
 23 O     0.00493    0.02742    0.15111
 24 O     0.00010    0.00351    0.87218
 25 Pd    0.00126   -0.03879   -0.15685
 26 Pd    0.00007   -0.00163    0.34819
 27 O    -1.44704    0.01574   -0.73298
 28 O     1.44732    0.01560   -0.73288
 29 O    -0.00229    0.03514   -1.17928
 30 O     0.00032   -0.00519    1.14189
 31 Pd   -0.00337    0.00172    0.23185
 32 Pd   -0.00805   -0.10947    0.42786
 33 O    -1.19431   -0.01261    0.07359
 34 O     1.19668   -0.00943    0.07377
 35 O    -0.00217   -0.02774   -0.35558
 36 O    -0.00050    0.02075    0.28534
 37 Pd   -0.00068    0.07533   -0.05842
 38 Pd    0.00222   -0.00601   -0.00093
 39 O     0.01199    0.00836    0.00934
 40 O    -0.01760    0.00693    0.01073
 41 O    -0.02557   -0.09342   -0.21709
 42 O    -0.00334    0.01907    0.04439
 43 Pd    0.00725    0.04252   -0.26409
 44 Pd   -0.00617    0.07512   -1.43232
 45 O    -0.18532    0.21401    0.39450
 46 O     0.18346    0.24243    0.32849
 47 O    -0.01264    0.00370    0.15844
 48 O    -0.00052    0.01704    0.88856
 49 Pd    0.00078    0.03671   -0.14921
 50 Pd   -0.00025   -0.03793    0.34522
 51 O    -1.44930   -0.01452   -0.73643
 52 O     1.44960   -0.01434   -0.73638
 53 O     0.00007    0.00297   -1.20795
 54 O     0.00091    0.01033    1.09341
 55 Pd   -0.00389    0.01248    0.26102
 56 Pd   -0.00159    0.00921    0.50385
 57 O    -1.19534    0.01638    0.09228
 58 O     1.19720    0.01188    0.09349
 59 O    -0.00782    0.05150   -0.34563
 60 O     0.00506    0.07164   -0.12751
 61 Pd    0.01479    0.03644   -0.13043
 62 Pd   -0.00328    0.01602   -0.01275
 63 O     0.01443   -0.00904    0.00591
 64 O    -0.01944   -0.00915    0.00922
 65 O    -0.00314   -0.02203   -0.02688
 66 O    -0.00156    0.01465   -0.00667
 67 Pd    0.00183   -0.03881   -0.17801
 68 Pd    0.00443    0.07003   -0.11454
 69 O    -0.13506   -0.36296    0.54372
 70 O     0.12856   -0.36111    0.55130
 71 O    -0.00062    0.01951    0.08874
 72 N    -0.03661   -0.05530   -0.25533
 73 N    -0.00353   -0.38150    0.03372
 74 O     0.05976    0.13897   -0.17404
 75 O     0.07076   -0.13468    0.07124

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.223313    2.289479   23.570340    ( 0.0000,  0.0000,  0.0000)
  73 N      3.191077    1.532541   25.566735    ( 0.0000,  0.0000,  0.0000)
  74 O      2.967349    2.437428   26.232401    ( 0.0000,  0.0000,  0.0000)
  75 O      3.127951    3.434360   23.739461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:50:55  -3.48   +inf  -359.017478    3      1      
iter:   2  01:56:13  -3.17  -2.71  -360.883394    3      1      
iter:   3  02:01:32  -3.63  -1.87  -359.007740    3      1      
iter:   4  02:06:50  -3.99  -2.86  -358.976181    3      1      
iter:   5  02:12:10  -4.58  -3.40  -358.979318    3      1      
iter:   6  02:17:28  -5.22  -3.73  -358.977789    2      1      
iter:   7  02:22:47  -5.29  -4.12  -358.976576    2      1      
iter:   8  02:28:07  -5.67  -4.34  -358.977147    2      1      
iter:   9  02:33:25  -5.92  -4.28  -358.976729    2      1      
iter:  10  02:38:36  -6.14  -4.14  -358.976376    2      1      
iter:  11  02:43:47  -6.44  -4.23  -358.977284    2      1      
iter:  12  02:48:57  -6.64  -4.11  -358.976754    2      1      
iter:  13  02:54:15  -6.70  -4.35  -358.976752    2      1      
iter:  14  02:59:30  -6.67  -4.74  -358.976839    2      1      
iter:  15  03:04:46  -6.79  -4.85  -358.976732    2      1      
iter:  16  03:09:59  -7.08  -4.78  -358.976602    2      1      
iter:  17  03:15:07  -7.48  -4.69  -358.977019    2      1      

Converged after 17 iterations.

Dipole moment: (-56.839410, -54.686804, 1.106295) |e|*Ang

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

Kinetic:        +60.314491
Potential:     -264.948799
External:        +0.000000
XC:            -175.372548
Entropy (-ST):   -2.130878
Local:          +22.095277
--------------------------
Free energy:   -360.042458
Extrapolated:  -358.977019

Fermi level: -5.93059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99960    0.14800
  0   345     -5.98441    0.14031
  0   346     -5.95825    0.12638
  0   347     -5.89942    0.09393

  1   344     -5.94503    0.23824
  1   345     -5.92282    0.21359
  1   346     -5.91467    0.20457
  1   347     -5.90311    0.19188



Forces in eV/Ang:
  0 O    -0.00019   -0.02306    0.88749
  1 Pd    0.00035    0.00805   -0.15216
  2 Pd   -0.00007    0.03856    0.34309
  3 O    -1.44046   -0.00098   -0.73422
  4 O     1.44061   -0.00102   -0.73444
  5 O    -0.00048   -0.05584   -1.19870
  6 O     0.00040    0.00127    1.10393
  7 Pd   -0.00449   -0.03162    0.24862
  8 Pd   -0.00302    0.14973    0.72834
  9 O    -1.18507    0.00202    0.09388
 10 O     1.18584    0.00300    0.09374
 11 O    -0.00692    0.02193   -0.35651
 12 O     0.00078   -0.17473   -0.10518
 13 Pd   -0.01207    0.10725   -0.16568
 14 Pd   -0.00086   -0.03121   -0.00520
 15 O    -0.02698    0.00734    0.00145
 16 O     0.01217    0.01185    0.01854
 17 O    -0.02917   -0.07345   -0.58426
 18 O     0.02550   -0.00346    0.00418
 19 Pd    0.00087   -0.02670   -0.00461
 20 Ir    0.02816    0.10066    0.42176
 21 O    -0.19689    0.18936    0.24386
 22 O     0.18386    0.18116    0.24210
 23 O     0.00475    0.02685    0.14705
 24 O     0.00009    0.00367    0.87182
 25 Pd    0.00126   -0.03844   -0.15699
 26 Pd    0.00007   -0.00131    0.34753
 27 O    -1.44629    0.01601   -0.73363
 28 O     1.44657    0.01586   -0.73354
 29 O    -0.00231    0.03513   -1.18016
 30 O     0.00033   -0.00480    1.14806
 31 Pd   -0.00338    0.00208    0.23446
 32 Pd   -0.00801   -0.10887    0.42972
 33 O    -1.19417   -0.01227    0.07394
 34 O     1.19653   -0.00909    0.07413
 35 O    -0.00218   -0.02739   -0.35431
 36 O    -0.00047    0.02116    0.28619
 37 Pd   -0.00097    0.07404   -0.05506
 38 Pd    0.00224   -0.00560    0.00200
 39 O     0.01209    0.00857    0.01040
 40 O    -0.01772    0.00707    0.01181
 41 O    -0.02522   -0.09336   -0.20716
 42 O    -0.00323    0.01938    0.04396
 43 Pd    0.00729    0.04393   -0.26075
 44 Pd   -0.00596    0.07239   -1.43152
 45 O    -0.18947    0.21253    0.39755
 46 O     0.18776    0.23993    0.33247
 47 O    -0.01276    0.00400    0.15510
 48 O    -0.00052    0.01687    0.88827
 49 Pd    0.00077    0.03680   -0.14918
 50 Pd   -0.00025   -0.03820    0.34460
 51 O    -1.44865   -0.01448   -0.73693
 52 O     1.44895   -0.01429   -0.73688
 53 O     0.00010    0.00301   -1.20899
 54 O     0.00093    0.00998    1.09940
 55 Pd   -0.00390    0.01253    0.26348
 56 Pd   -0.00158    0.00876    0.50551
 57 O    -1.19530    0.01645    0.09257
 58 O     1.19716    0.01196    0.09380
 59 O    -0.00792    0.05119   -0.34424
 60 O     0.00503    0.07104   -0.12687
 61 Pd    0.01482    0.03652   -0.12720
 62 Pd   -0.00314    0.01569   -0.00989
 63 O     0.01460   -0.00900    0.00654
 64 O    -0.01963   -0.00909    0.00985
 65 O    -0.00343   -0.02161   -0.02058
 66 O    -0.00106    0.01425   -0.00741
 67 Pd    0.00188   -0.03937   -0.17839
 68 Pd    0.00454    0.06860   -0.11472
 69 O    -0.13730   -0.36440    0.53822
 70 O     0.13081   -0.36255    0.54578
 71 O    -0.00070    0.01955    0.08652
 72 N    -0.09142    0.12401   -0.24274
 73 N    -0.04787   -0.28907    0.15154
 74 O     0.08239    0.03254   -0.26910
 75 O     0.09161   -0.30830    0.06606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.224272    2.282576   23.572650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.188159    1.534818   25.569023    ( 0.0000,  0.0000,  0.0000)
  74 O      2.969651    2.440010   26.234683    ( 0.0000,  0.0000,  0.0000)
  75 O      3.127865    3.429182   23.736536    ( 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  03:26:12  -3.42   +inf  -359.226325    3      1      
iter:   2  03:31:28  -2.31  -2.29  -372.106670    3      1      
iter:   3  03:36:46  -2.80  -1.55  -359.341874    4      1      
iter:   4  03:42:03  -3.11  -2.28  -358.997809    3      1      
iter:   5  03:47:12  -3.86  -3.07  -358.982635    3      1      
iter:   6  03:52:22  -4.53  -3.32  -358.983018    3      1      
iter:   7  03:57:34  -4.76  -3.42  -358.977245    3      1      
iter:   8  04:02:48  -5.14  -3.86  -358.977192    2      1      
iter:   9  04:08:07  -5.56  -4.02  -358.976818    2      1      
iter:  10  04:13:26  -5.96  -3.90  -358.976512    2      1      
iter:  11  04:18:43  -6.13  -4.18  -358.976436    2      1      
iter:  12  04:23:54  -6.23  -4.11  -358.976692    2      1      
iter:  13  04:29:06  -6.34  -4.03  -358.975487    2      1      
iter:  14  04:34:18  -6.63  -4.16  -358.976077    2      1      
iter:  15  04:39:36  -6.79  -4.48  -358.976009    2      1      
iter:  16  04:44:52  -6.85  -4.30  -358.975869    2      1      
iter:  17  04:50:08  -7.26  -4.54  -358.975825    2      1      
iter:  18  04:55:23  -7.33  -4.89  -358.975923    2      1      
iter:  19  05:00:32  -7.29  -4.76  -358.975634    2      1      
iter:  20  05:05:41  -7.61  -4.71  -358.975817    2      1      

Converged after 20 iterations.

Dipole moment: (-56.839606, -54.686099, 1.109025) |e|*Ang

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

Kinetic:        +60.142047
Potential:     -264.790557
External:        +0.000000
XC:            -175.358887
Entropy (-ST):   -2.131255
Local:          +22.097207
--------------------------
Free energy:   -360.041445
Extrapolated:  -358.975817

Fermi level: -5.92929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99843    0.14806
  0   345     -5.98302    0.14026
  0   346     -5.95696    0.12638
  0   347     -5.89832    0.09404

  1   344     -5.94363    0.23812
  1   345     -5.92156    0.21364
  1   346     -5.91328    0.20447
  1   347     -5.90157    0.19162



Forces in eV/Ang:
  0 O    -0.00019   -0.02300    0.88498
  1 Pd    0.00035    0.00789   -0.15198
  2 Pd   -0.00007    0.03851    0.34237
  3 O    -1.43981   -0.00111   -0.73402
  4 O     1.43996   -0.00114   -0.73423
  5 O    -0.00048   -0.05583   -1.19692
  6 O     0.00039    0.00124    1.09994
  7 Pd   -0.00449   -0.03178    0.24621
  8 Pd   -0.00301    0.14970    0.72669
  9 O    -1.18468    0.00189    0.09434
 10 O     1.18545    0.00286    0.09420
 11 O    -0.00683    0.02190   -0.35689
 12 O     0.00078   -0.17494   -0.10655
 13 Pd   -0.01211    0.10607   -0.16801
 14 Pd   -0.00090   -0.03128   -0.00731
 15 O    -0.02712    0.00727    0.00178
 16 O     0.01226    0.01178    0.01893
 17 O    -0.02928   -0.06979   -0.58971
 18 O     0.02504   -0.00340    0.00535
 19 Pd    0.00057   -0.02508   -0.00408
 20 Ir    0.03063    0.08804    0.43001
 21 O    -0.19621    0.19099    0.24253
 22 O     0.18311    0.18270    0.24091
 23 O     0.00465    0.02626    0.14858
 24 O     0.00010    0.00370    0.86946
 25 Pd    0.00126   -0.03833   -0.15684
 26 Pd    0.00007   -0.00114    0.34689
 27 O    -1.44563    0.01609   -0.73346
 28 O     1.44591    0.01594   -0.73336
 29 O    -0.00228    0.03515   -1.17840
 30 O     0.00032   -0.00466    1.14377
 31 Pd   -0.00338    0.00219    0.23205
 32 Pd   -0.00798   -0.10857    0.42786
 33 O    -1.19374   -0.01220    0.07439
 34 O     1.19611   -0.00902    0.07457
 35 O    -0.00217   -0.02720   -0.35454
 36 O    -0.00046    0.02239    0.28511
 37 Pd   -0.00122    0.07377   -0.05761
 38 Pd    0.00227   -0.00544   -0.00000
 39 O     0.01192    0.00855    0.01019
 40 O    -0.01754    0.00704    0.01172
 41 O    -0.02561   -0.09301   -0.21508
 42 O    -0.00332    0.01910    0.04502
 43 Pd    0.00719    0.04327   -0.25920
 44 Pd   -0.00590    0.07146   -1.42836
 45 O    -0.19096    0.20726    0.39597
 46 O     0.18932    0.23455    0.33141
 47 O    -0.01262    0.00415    0.15774
 48 O    -0.00052    0.01677    0.88597
 49 Pd    0.00076    0.03688   -0.14887
 50 Pd   -0.00025   -0.03833    0.34397
 51 O    -1.44806   -0.01442   -0.73665
 52 O     1.44836   -0.01424   -0.73659
 53 O     0.00009    0.00286   -1.20727
 54 O     0.00091    0.00988    1.09509
 55 Pd   -0.00390    0.01257    0.26108
 56 Pd   -0.00158    0.00868    0.50353
 57 O    -1.19486    0.01652    0.09306
 58 O     1.19672    0.01202    0.09428
 59 O    -0.00784    0.05102   -0.34460
 60 O     0.00500    0.07113   -0.12721
 61 Pd    0.01487    0.03638   -0.12998
 62 Pd   -0.00318    0.01571   -0.01186
 63 O     0.01415   -0.00897    0.00640
 64 O    -0.01920   -0.00910    0.00982
 65 O    -0.00307   -0.02206   -0.02698
 66 O    -0.00148    0.01430   -0.00644
 67 Pd    0.00187   -0.03972   -0.17700
 68 Pd    0.00461    0.06987   -0.11215
 69 O    -0.13554   -0.36247    0.54749
 70 O     0.12895   -0.36064    0.55532
 71 O    -0.00064    0.01942    0.08922
 72 N    -0.13359    0.22422   -0.25541
 73 N    -0.02828   -0.38890    0.10431
 74 O     0.06072    0.12378   -0.22467
 75 O     0.08915   -0.36578    0.06580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.224533    2.275160   23.575114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.185129    1.536466   25.571888    ( 0.0000,  0.0000,  0.0000)
  74 O      2.971969    2.443892   26.237627    ( 0.0000,  0.0000,  0.0000)
  75 O      3.127655    3.424208   23.733448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:50  -3.44   +inf  -358.978571    3      1      
iter:   2  05:22:11  -3.70  -2.97  -359.191773    4      1      
iter:   3  05:27:31  -3.93  -2.38  -359.063660    3      1      
iter:   4  05:32:51  -4.26  -2.61  -358.975592    3      1      
iter:   5  05:38:10  -4.99  -3.25  -358.976767    3      1      
iter:   6  05:43:22  -5.45  -3.71  -358.974561    2      1      
iter:   7  05:48:35  -5.63  -4.13  -358.974871    2      1      
iter:   8  05:53:51  -5.45  -4.17  -358.974273    2      1      
iter:   9  05:59:12  -5.94  -4.33  -358.974460    2      1      
iter:  10  06:04:32  -6.13  -4.13  -358.974338    2      1      
iter:  11  06:09:53  -6.46  -4.35  -358.974487    2      1      
iter:  12  06:15:06  -6.45  -4.50  -358.973757    2      1      
iter:  13  06:20:18  -6.74  -4.09  -358.974546    2      1      
iter:  14  06:25:33  -6.91  -4.62  -358.974333    2      1      
iter:  15  06:30:50  -7.02  -4.83  -358.974348    2      1      
iter:  16  06:36:09  -7.41  -4.64  -358.974296    2      1      

Converged after 16 iterations.

Dipole moment: (-56.839243, -54.682379, 1.102944) |e|*Ang

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

Kinetic:        +59.993474
Potential:     -264.685435
External:        +0.000000
XC:            -175.310956
Entropy (-ST):   -2.131086
Local:          +22.094164
--------------------------
Free energy:   -360.039840
Extrapolated:  -358.974296

Fermi level: -5.93355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.00275    0.14809
  0   345     -5.98736    0.14031
  0   346     -5.96111    0.12632
  0   347     -5.90229    0.09388

  1   344     -5.94768    0.23789
  1   345     -5.92588    0.21370
  1   346     -5.91759    0.20453
  1   347     -5.90595    0.19175



Forces in eV/Ang:
  0 O    -0.00019   -0.02294    0.88753
  1 Pd    0.00035    0.00826   -0.15132
  2 Pd   -0.00007    0.03859    0.34407
  3 O    -1.44052   -0.00087   -0.73362
  4 O     1.44067   -0.00091   -0.73383
  5 O    -0.00048   -0.05586   -1.19801
  6 O     0.00039    0.00132    1.10239
  7 Pd   -0.00449   -0.03149    0.24810
  8 Pd   -0.00300    0.14991    0.72839
  9 O    -1.18517    0.00217    0.09406
 10 O     1.18593    0.00315    0.09392
 11 O    -0.00687    0.02197   -0.35716
 12 O     0.00078   -0.17507   -0.10684
 13 Pd   -0.01214    0.10617   -0.16766
 14 Pd   -0.00089   -0.03112   -0.00730
 15 O    -0.02691    0.00736    0.00107
 16 O     0.01207    0.01188    0.01814
 17 O    -0.02967   -0.06581   -0.59131
 18 O     0.02520   -0.00352    0.00418
 19 Pd    0.00053   -0.02517   -0.00495
 20 Ir    0.03201    0.07649    0.42982
 21 O    -0.19616    0.18994    0.23982
 22 O     0.18311    0.18159    0.23797
 23 O     0.00432    0.02556    0.14531
 24 O     0.00010    0.00356    0.87175
 25 Pd    0.00125   -0.03861   -0.15612
 26 Pd    0.00007   -0.00143    0.34845
 27 O    -1.44639    0.01592   -0.73303
 28 O     1.44667    0.01578   -0.73294
 29 O    -0.00229    0.03505   -1.17901
 30 O     0.00031   -0.00495    1.14685
 31 Pd   -0.00338    0.00199    0.23399
 32 Pd   -0.00796   -0.10888    0.42954
 33 O    -1.19429   -0.01245    0.07412
 34 O     1.19666   -0.00926    0.07430
 35 O    -0.00218   -0.02757   -0.35493
 36 O    -0.00047    0.02170    0.28562
 37 Pd   -0.00138    0.07197   -0.05738
 38 Pd    0.00227   -0.00555   -0.00020
 39 O     0.01221    0.00836    0.00994
 40 O    -0.01783    0.00681    0.01136
 41 O    -0.02544   -0.09322   -0.21087
 42 O    -0.00327    0.01895    0.04411
 43 Pd    0.00712    0.04397   -0.25845
 44 Pd   -0.00544    0.06992   -1.43104
 45 O    -0.19344    0.20444    0.39777
 46 O     0.19162    0.23142    0.33280
 47 O    -0.01265    0.00470    0.15398
 48 O    -0.00052    0.01685    0.88824
 49 Pd    0.00076    0.03683   -0.14836
 50 Pd   -0.00025   -0.03813    0.34548
 51 O    -1.44869   -0.01451   -0.73636
 52 O     1.44899   -0.01432   -0.73631
 53 O     0.00010    0.00290   -1.20801
 54 O     0.00091    0.01011    1.09827
 55 Pd   -0.00390    0.01247    0.26303
 56 Pd   -0.00157    0.00903    0.50509
 57 O    -1.19539    0.01643    0.09285
 58 O     1.19726    0.01194    0.09408
 59 O    -0.00786    0.05131   -0.34489
 60 O     0.00502    0.07233   -0.12669
 61 Pd    0.01486    0.03622   -0.12998
 62 Pd   -0.00315    0.01579   -0.01202
 63 O     0.01446   -0.00901    0.00625
 64 O    -0.01949   -0.00911    0.00955
 65 O    -0.00330   -0.02184   -0.02456
 66 O    -0.00139    0.01454   -0.00746
 67 Pd    0.00188   -0.03988   -0.17827
 68 Pd    0.00461    0.07001   -0.11509
 69 O    -0.13609   -0.36358    0.54165
 70 O     0.12952   -0.36176    0.54933
 71 O    -0.00072    0.01938    0.08638
 72 N    -0.15116    0.43758   -0.27720
 73 N    -0.05176   -0.30283    0.17875
 74 O     0.07464    0.06642   -0.28784
 75 O     0.08583   -0.50209    0.05810

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.224375    2.267379   23.577493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.181475    1.538961   25.576939    ( 0.0000,  0.0000,  0.0000)
  74 O      2.974748    2.448646   26.240584    ( 0.0000,  0.0000,  0.0000)
  75 O      3.127231    3.419204   23.730124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:59:57  -3.34   +inf  -358.992898    2      1      
iter:   2  07:05:15  -3.27  -2.81  -360.507764    3      1      
iter:   3  07:10:34  -3.62  -1.96  -358.978257    3      1      
iter:   4  07:15:53  -4.15  -3.11  -358.978587    3      1      
iter:   5  07:21:11  -4.86  -3.52  -358.973352    3      1      
iter:   6  07:26:22  -5.03  -3.83  -358.971649    2      1      
iter:   7  07:31:33  -5.43  -4.05  -358.972605    2      1      
iter:   8  07:36:44  -5.37  -4.13  -358.971601    2      1      
iter:   9  07:42:03  -6.10  -3.82  -358.972745    2      1      
iter:  10  07:47:21  -6.04  -3.87  -358.972088    2      1      
iter:  11  07:52:39  -6.16  -4.52  -358.972044    2      1      
iter:  12  07:57:55  -6.43  -4.37  -358.971643    2      1      
iter:  13  08:03:09  -6.53  -4.33  -358.972289    2      1      
iter:  14  08:08:19  -6.93  -4.53  -358.971973    2      1      
iter:  15  08:13:29  -6.72  -4.48  -358.972099    2      1      
iter:  16  08:18:43  -7.43  -4.70  -358.972002    2      1      

Converged after 16 iterations.

Dipole moment: (-56.839367, -54.681145, 1.104845) |e|*Ang

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

Kinetic:        +59.822356
Potential:     -264.548682
External:        +0.000000
XC:            -175.275915
Entropy (-ST):   -2.130873
Local:          +22.095675
--------------------------
Free energy:   -360.037439
Extrapolated:  -358.972002

Fermi level: -5.93242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.00166    0.14811
  0   345     -5.98610    0.14024
  0   346     -5.96002    0.12635
  0   347     -5.90136    0.09399

  1   344     -5.94666    0.23801
  1   345     -5.92477    0.21372
  1   346     -5.91643    0.20449
  1   347     -5.90468    0.19160



Forces in eV/Ang:
  0 O    -0.00019   -0.02293    0.88754
  1 Pd    0.00034    0.00770   -0.15208
  2 Pd   -0.00007    0.03849    0.34342
  3 O    -1.44089   -0.00130   -0.73376
  4 O     1.44104   -0.00134   -0.73397
  5 O    -0.00048   -0.05590   -1.19833
  6 O     0.00039    0.00121    1.09960
  7 Pd   -0.00449   -0.03203    0.24647
  8 Pd   -0.00299    0.14987    0.72724
  9 O    -1.18514    0.00162    0.09361
 10 O     1.18590    0.00259    0.09348
 11 O    -0.00685    0.02187   -0.35749
 12 O     0.00077   -0.17528   -0.10734
 13 Pd   -0.01215    0.10511   -0.16799
 14 Pd   -0.00089   -0.03121   -0.00730
 15 O    -0.02684    0.00699    0.00086
 16 O     0.01198    0.01150    0.01797
 17 O    -0.02983   -0.06173   -0.59365
 18 O     0.02508   -0.00357    0.00436
 19 Pd    0.00047   -0.02499   -0.00398
 20 Ir    0.03292    0.06418    0.43562
 21 O    -0.19606    0.18955    0.23799
 22 O     0.18299    0.18104    0.23604
 23 O     0.00413    0.02477    0.14521
 24 O     0.00010    0.00377    0.87202
 25 Pd    0.00125   -0.03815   -0.15690
 26 Pd    0.00007   -0.00092    0.34799
 27 O    -1.44674    0.01627   -0.73322
 28 O     1.44703    0.01612   -0.73313
 29 O    -0.00229    0.03508   -1.17926
 30 O     0.00031   -0.00438    1.14312
 31 Pd   -0.00338    0.00242    0.23240
 32 Pd   -0.00795   -0.10807    0.42819
 33 O    -1.19426   -0.01201    0.07363
 34 O     1.19663   -0.00883    0.07382
 35 O    -0.00218   -0.02701   -0.35539
 36 O    -0.00048    0.02279    0.28521
 37 Pd   -0.00154    0.07123   -0.05771
 38 Pd    0.00228   -0.00508   -0.00040
 39 O     0.01225    0.00856    0.00967
 40 O    -0.01786    0.00699    0.01116
 41 O    -0.02551   -0.09248   -0.21108
 42 O    -0.00329    0.01891    0.04452
 43 Pd    0.00709    0.04455   -0.25585
 44 Pd   -0.00520    0.06825   -1.42860
 45 O    -0.19540    0.20080    0.39814
 46 O     0.19336    0.22785    0.33248
 47 O    -0.01259    0.00513    0.15381
 48 O    -0.00052    0.01661    0.88857
 49 Pd    0.00075    0.03697   -0.14891
 50 Pd   -0.00025   -0.03853    0.34508
 51 O    -1.44917   -0.01441   -0.73627
 52 O     1.44947   -0.01423   -0.73622
 53 O     0.00010    0.00279   -1.20836
 54 O     0.00091    0.00965    1.09435
 55 Pd   -0.00391    0.01257    0.26130
 56 Pd   -0.00157    0.00851    0.50361
 57 O    -1.19545    0.01654    0.09236
 58 O     1.19731    0.01205    0.09360
 59 O    -0.00785    0.05083   -0.34541
 60 O     0.00502    0.07222   -0.12677
 61 Pd    0.01487    0.03621   -0.13069
 62 Pd   -0.00315    0.01552   -0.01227
 63 O     0.01442   -0.00894    0.00601
 64 O    -0.01946   -0.00904    0.00932
 65 O    -0.00329   -0.02249   -0.02501
 66 O    -0.00149    0.01447   -0.00713
 67 Pd    0.00187   -0.04014   -0.17736
 68 Pd    0.00462    0.07029   -0.11417
 69 O    -0.13584   -0.36321    0.54286
 70 O     0.12925   -0.36141    0.55060
 71 O    -0.00073    0.01930    0.08681
 72 N    -0.14488    0.64421   -0.27899
 73 N    -0.02936   -0.34625    0.16176
 74 O     0.05473    0.12884   -0.26602
 75 O     0.08436   -0.62847    0.06038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.223973    2.259911   23.579989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.177549    1.541312   25.583929    ( 0.0000,  0.0000,  0.0000)
  74 O      2.977764    2.455346   26.244093    ( 0.0000,  0.0000,  0.0000)
  75 O      3.126669    3.413528   23.726651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:44  -3.23   +inf  -358.979732    3      1      
iter:   2  08:43:59  -3.60  -3.02  -359.421549    3      1      
iter:   3  08:49:10  -3.95  -2.18  -358.979240    3      1      
iter:   4  08:54:21  -4.44  -3.33  -358.969350    3      1      
iter:   5  08:59:38  -4.87  -3.54  -358.971454    3      1      
iter:   6  09:04:57  -5.07  -3.84  -358.970126    2      1      
iter:   7  09:10:17  -5.14  -3.98  -358.969942    2      1      
iter:   8  09:15:36  -5.55  -4.29  -358.970255    2      1      
iter:   9  09:20:52  -5.93  -4.38  -358.970006    2      1      
iter:  10  09:26:04  -6.44  -4.30  -358.970083    2      1      
iter:  11  09:31:15  -6.37  -4.30  -358.971023    3      1      
iter:  12  09:36:31  -6.37  -4.09  -358.969862    2      1      
iter:  13  09:41:52  -6.81  -4.51  -358.970072    2      1      
iter:  14  09:47:11  -7.28  -4.94  -358.970051    2      1      
iter:  15  09:52:25  -7.63  -5.12  -358.969975    2      1      

Converged after 15 iterations.

Dipole moment: (-56.839366, -54.678355, 1.104515) |e|*Ang

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

Kinetic:        +59.660622
Potential:     -264.421633
External:        +0.000000
XC:            -175.239186
Entropy (-ST):   -2.130770
Local:          +22.095606
--------------------------
Free energy:   -360.035360
Extrapolated:  -358.969975

Fermi level: -5.93278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.00209    0.14815
  0   345     -5.98646    0.14024
  0   346     -5.96036    0.12634
  0   347     -5.90178    0.09403

  1   344     -5.94699    0.23799
  1   345     -5.92513    0.21372
  1   346     -5.91681    0.20452
  1   347     -5.90499    0.19154



Forces in eV/Ang:
  0 O    -0.00019   -0.02287    0.88781
  1 Pd    0.00034    0.00783   -0.15175
  2 Pd   -0.00007    0.03851    0.34395
  3 O    -1.44117   -0.00119   -0.73352
  4 O     1.44132   -0.00122   -0.73373
  5 O    -0.00047   -0.05592   -1.19793
  6 O     0.00040    0.00123    1.09868
  7 Pd   -0.00449   -0.03183    0.24630
  8 Pd   -0.00298    0.14999    0.72725
  9 O    -1.18517    0.00180    0.09351
 10 O     1.18594    0.00277    0.09338
 11 O    -0.00685    0.02190   -0.35757
 12 O     0.00075   -0.17533   -0.10757
 13 Pd   -0.01216    0.10485   -0.16841
 14 Pd   -0.00088   -0.03115   -0.00761
 15 O    -0.02672    0.00706    0.00057
 16 O     0.01186    0.01158    0.01770
 17 O    -0.03000   -0.05711   -0.59706
 18 O     0.02506   -0.00367    0.00439
 19 Pd    0.00046   -0.02439   -0.00376
 20 Ir    0.03372    0.04919    0.43863
 21 O    -0.19603    0.18978    0.23679
 22 O     0.18295    0.18111    0.23470
 23 O     0.00392    0.02437    0.14435
 24 O     0.00010    0.00367    0.87217
 25 Pd    0.00125   -0.03827   -0.15658
 26 Pd    0.00007   -0.00102    0.34848
 27 O    -1.44705    0.01617   -0.73299
 28 O     1.44733    0.01602   -0.73290
 29 O    -0.00229    0.03503   -1.17867
 30 O     0.00031   -0.00453    1.14245
 31 Pd   -0.00338    0.00225    0.23225
 32 Pd   -0.00794   -0.10813    0.42806
 33 O    -1.19432   -0.01219    0.07349
 34 O     1.19669   -0.00900    0.07367
 35 O    -0.00218   -0.02721   -0.35544
 36 O    -0.00049    0.02316    0.28529
 37 Pd   -0.00169    0.06984   -0.05813
 38 Pd    0.00228   -0.00515   -0.00058
 39 O     0.01241    0.00840    0.00934
 40 O    -0.01802    0.00682    0.01086
 41 O    -0.02550   -0.09261   -0.21163
 42 O    -0.00329    0.01885    0.04468
 43 Pd    0.00697    0.04468   -0.25450
 44 Pd   -0.00481    0.06845   -1.42870
 45 O    -0.19764    0.19709    0.40024
 46 O     0.19537    0.22419    0.33354
 47 O    -0.01254    0.00517    0.15345
 48 O    -0.00052    0.01663    0.88875
 49 Pd    0.00075    0.03698   -0.14854
 50 Pd   -0.00025   -0.03844    0.34558
 51 O    -1.44944   -0.01444   -0.73610
 52 O     1.44974   -0.01425   -0.73605
 53 O     0.00011    0.00278   -1.20791
 54 O     0.00091    0.00980    1.09373
 55 Pd   -0.00391    0.01252    0.26112
 56 Pd   -0.00157    0.00872    0.50344
 57 O    -1.19551    0.01653    0.09221
 58 O     1.19737    0.01204    0.09344
 59 O    -0.00785    0.05098   -0.34546
 60 O     0.00501    0.07258   -0.12650
 61 Pd    0.01487    0.03588   -0.13116
 62 Pd   -0.00315    0.01569   -0.01246
 63 O     0.01451   -0.00896    0.00577
 64 O    -0.01955   -0.00906    0.00909
 65 O    -0.00325   -0.02273   -0.02560
 66 O    -0.00154    0.01455   -0.00713
 67 Pd    0.00184   -0.04043   -0.17719
 68 Pd    0.00461    0.07080   -0.11390
 69 O    -0.13572   -0.36341    0.54314
 70 O     0.12913   -0.36163    0.55091
 71 O    -0.00075    0.01927    0.08668
 72 N    -0.12934    0.71113   -0.28095
 73 N    -0.04144   -0.30697    0.18199
 74 O     0.05085    0.09275   -0.29840
 75 O     0.08769   -0.66654    0.08858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.223181    2.250892   23.583236    ( 0.0000,  0.0000,  0.0000)
  73 N      3.172786    1.544229   25.594938    ( 0.0000,  0.0000,  0.0000)
  74 O      2.981298    2.464661   26.248299    ( 0.0000,  0.0000,  0.0000)
  75 O      3.125933    3.408081   23.723072    ( 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  10:23:30  -3.00   +inf  -358.992761    3      1      
iter:   2  10:28:42  -3.25  -2.80  -360.135974    3      1      
iter:   3  10:33:52  -3.65  -1.98  -358.986199    3      1      
iter:   4  10:39:03  -4.10  -3.09  -358.967074    3      1      
iter:   5  10:44:17  -4.53  -3.29  -358.970431    3      1      
iter:   6  10:49:31  -4.90  -3.51  -358.966859    2      1      
iter:   7  10:54:44  -5.06  -3.95  -358.965890    2      1      
iter:   8  11:00:00  -5.33  -4.20  -358.966594    2      1      
iter:   9  11:05:09  -5.60  -4.12  -358.966203    2      1      
iter:  10  11:10:19  -5.81  -3.89  -358.965459    3      1      
iter:  11  11:15:28  -6.24  -4.05  -358.966936    3      1      
iter:  12  11:20:38  -6.28  -3.99  -358.966228    2      1      
iter:  13  11:25:52  -6.29  -4.43  -358.966107    2      1      
iter:  14  11:31:07  -6.36  -4.55  -358.966313    2      1      
iter:  15  11:36:21  -6.47  -4.55  -358.966071    2      1      
iter:  16  11:41:31  -6.80  -4.25  -358.965879    2      1      
iter:  17  11:46:42  -7.19  -4.51  -358.966599    2      1      
iter:  18  11:51:51  -7.20  -4.29  -358.966104    2      1      
iter:  19  11:57:02  -7.16  -4.72  -358.966078    2      1      
iter:  20  12:02:15  -7.33  -5.03  -358.966124    2      1      
iter:  21  12:07:25  -7.70  -5.12  -358.966076    2      1      

Converged after 21 iterations.

Dipole moment: (-56.839499, -54.675575, 1.106280) |e|*Ang

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

Kinetic:        +59.334338
Potential:     -264.168835
External:        +0.000000
XC:            -175.162156
Entropy (-ST):   -2.130463
Local:          +22.095808
--------------------------
Free energy:   -360.031308
Extrapolated:  -358.966076

Fermi level: -5.93128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.00066    0.14818
  0   345     -5.98497    0.14024
  0   346     -5.95882    0.12632
  0   347     -5.90027    0.09402

  1   344     -5.94545    0.23794
  1   345     -5.92364    0.21374
  1   346     -5.91535    0.20456
  1   347     -5.90347    0.19152



Forces in eV/Ang:
  0 O    -0.00019   -0.02278    0.88773
  1 Pd    0.00034    0.00796   -0.15171
  2 Pd   -0.00007    0.03853    0.34382
  3 O    -1.44118   -0.00112   -0.73366
  4 O     1.44133   -0.00115   -0.73387
  5 O    -0.00047   -0.05596   -1.19815
  6 O     0.00040    0.00124    1.09869
  7 Pd   -0.00449   -0.03178    0.24630
  8 Pd   -0.00297    0.15012    0.72736
  9 O    -1.18520    0.00184    0.09348
 10 O     1.18596    0.00282    0.09334
 11 O    -0.00686    0.02192   -0.35756
 12 O     0.00074   -0.17550   -0.10777
 13 Pd   -0.01214    0.10422   -0.16865
 14 Pd   -0.00086   -0.03107   -0.00753
 15 O    -0.02669    0.00704    0.00063
 16 O     0.01182    0.01156    0.01777
 17 O    -0.03017   -0.05237   -0.59923
 18 O     0.02508   -0.00366    0.00434
 19 Pd    0.00055   -0.02381   -0.00344
 20 Ir    0.03363    0.03598    0.44182
 21 O    -0.19643    0.18962    0.23547
 22 O     0.18336    0.18073    0.23318
 23 O     0.00371    0.02326    0.14246
 24 O     0.00010    0.00358    0.87202
 25 Pd    0.00124   -0.03835   -0.15651
 26 Pd    0.00007   -0.00112    0.34828
 27 O    -1.44709    0.01611   -0.73314
 28 O     1.44738    0.01596   -0.73304
 29 O    -0.00229    0.03492   -1.17875
 30 O     0.00031   -0.00463    1.14257
 31 Pd   -0.00337    0.00222    0.23225
 32 Pd   -0.00793   -0.10807    0.42817
 33 O    -1.19438   -0.01224    0.07343
 34 O     1.19675   -0.00906    0.07361
 35 O    -0.00218   -0.02729   -0.35543
 36 O    -0.00047    0.02358    0.28520
 37 Pd   -0.00181    0.06837   -0.05828
 38 Pd    0.00229   -0.00516   -0.00057
 39 O     0.01247    0.00829    0.00937
 40 O    -0.01809    0.00669    0.01093
 41 O    -0.02549   -0.09277   -0.21088
 42 O    -0.00327    0.01870    0.04474
 43 Pd    0.00710    0.04486   -0.25278
 44 Pd   -0.00459    0.06667   -1.42756
 45 O    -0.20016    0.19299    0.40135
 46 O     0.19757    0.22025    0.33359
 47 O    -0.01244    0.00583    0.15235
 48 O    -0.00051    0.01664    0.88862
 49 Pd    0.00075    0.03700   -0.14857
 50 Pd   -0.00025   -0.03836    0.34537
 51 O    -1.44945   -0.01445   -0.73630
 52 O     1.44975   -0.01427   -0.73624
 53 O     0.00011    0.00279   -1.20811
 54 O     0.00091    0.00990    1.09386
 55 Pd   -0.00391    0.01248    0.26120
 56 Pd   -0.00156    0.00887    0.50338
 57 O    -1.19555    0.01651    0.09219
 58 O     1.19741    0.01202    0.09343
 59 O    -0.00786    0.05105   -0.34543
 60 O     0.00501    0.07314   -0.12637
 61 Pd    0.01486    0.03559   -0.13151
 62 Pd   -0.00314    0.01576   -0.01246
 63 O     0.01446   -0.00896    0.00573
 64 O    -0.01951   -0.00906    0.00906
 65 O    -0.00324   -0.02270   -0.02555
 66 O    -0.00154    0.01461   -0.00723
 67 Pd    0.00187   -0.04076   -0.17694
 68 Pd    0.00459    0.07123   -0.11377
 69 O    -0.13597   -0.36358    0.54319
 70 O     0.12936   -0.36184    0.55101
 71 O    -0.00078    0.01928    0.08662
 72 N    -0.11747    0.90993   -0.27318
 73 N    -0.04475   -0.31995    0.14903
 74 O     0.04497    0.09515   -0.29266
 75 O     0.12592   -0.87337    0.10875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.222273    2.242618   23.586730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.167586    1.547096   25.607819    ( 0.0000,  0.0000,  0.0000)
  74 O      2.985090    2.475284   26.252745    ( 0.0000,  0.0000,  0.0000)
  75 O      3.125651    3.401080   23.719850    ( 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  12:24:15  -2.92   +inf  -359.021097    3      1      
iter:   2  12:29:28  -2.97  -2.68  -361.764974    3      1      
iter:   3  12:34:42  -3.45  -1.79  -359.007169    4      1      
iter:   4  12:39:57  -3.84  -2.71  -358.967693    3      1      
iter:   5  12:45:11  -4.35  -3.71  -358.963530    3      1      
iter:   6  12:50:22  -4.71  -3.55  -358.966042    3      1      
iter:   7  12:55:31  -5.01  -3.71  -358.965147    3      1      
iter:   8  13:00:41  -5.19  -3.86  -358.964530    2      1      
iter:   9  13:05:50  -5.51  -4.21  -358.963798    2      1      
iter:  10  13:10:59  -5.94  -3.85  -358.964310    2      1      
iter:  11  13:16:11  -6.06  -4.18  -358.963577    2      1      
iter:  12  13:21:24  -6.32  -4.15  -358.965137    3      1      
iter:  13  13:26:38  -6.08  -3.96  -358.963812    3      1      
iter:  14  13:31:48  -6.28  -4.31  -358.963708    2      1      
iter:  15  13:36:56  -6.64  -4.65  -358.963808    2      1      
iter:  16  13:42:04  -7.21  -5.00  -358.963923    2      1      
iter:  17  13:47:10  -7.77  -4.83  -358.963819    2      1      

Converged after 17 iterations.

Dipole moment: (-56.839689, -54.672828, 1.109602) |e|*Ang

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

Kinetic:        +59.205725
Potential:     -264.069211
External:        +0.000000
XC:            -175.130425
Entropy (-ST):   -2.130233
Local:          +22.095208
--------------------------
Free energy:   -360.028936
Extrapolated:  -358.963819

Fermi level: -5.92830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99781    0.14825
  0   345     -5.98205    0.14027
  0   346     -5.95579    0.12629
  0   347     -5.89718    0.09396

  1   344     -5.94238    0.23785
  1   345     -5.92065    0.21373
  1   346     -5.91248    0.20469
  1   347     -5.90055    0.19158



Forces in eV/Ang:
  0 O    -0.00019   -0.02270    0.88771
  1 Pd    0.00033    0.00811   -0.15117
  2 Pd   -0.00007    0.03852    0.34386
  3 O    -1.44100   -0.00101   -0.73376
  4 O     1.44115   -0.00104   -0.73397
  5 O    -0.00046   -0.05599   -1.19802
  6 O     0.00040    0.00126    1.10039
  7 Pd   -0.00449   -0.03162    0.24696
  8 Pd   -0.00295    0.15023    0.72793
  9 O    -1.18524    0.00198    0.09341
 10 O     1.18600    0.00295    0.09327
 11 O    -0.00687    0.02194   -0.35721
 12 O     0.00070   -0.17547   -0.10731
 13 Pd   -0.01213    0.10391   -0.16844
 14 Pd   -0.00084   -0.03094   -0.00718
 15 O    -0.02669    0.00708    0.00058
 16 O     0.01183    0.01159    0.01769
 17 O    -0.03040   -0.04678   -0.60320
 18 O     0.02514   -0.00375    0.00435
 19 Pd    0.00062   -0.02328   -0.00280
 20 Ir    0.03383    0.01664    0.44113
 21 O    -0.19685    0.19008    0.23581
 22 O     0.18382    0.18101    0.23322
 23 O     0.00342    0.02335    0.14243
 24 O     0.00010    0.00348    0.87187
 25 Pd    0.00124   -0.03849   -0.15599
 26 Pd    0.00008   -0.00125    0.34827
 27 O    -1.44695    0.01601   -0.73325
 28 O     1.44723    0.01586   -0.73316
 29 O    -0.00230    0.03482   -1.17844
 30 O     0.00032   -0.00477    1.14460
 31 Pd   -0.00337    0.00207    0.23293
 32 Pd   -0.00792   -0.10806    0.42882
 33 O    -1.19446   -0.01240    0.07331
 34 O     1.19683   -0.00921    0.07349
 35 O    -0.00218   -0.02746   -0.35506
 36 O    -0.00046    0.02409    0.28554
 37 Pd   -0.00191    0.06696   -0.05822
 38 Pd    0.00229   -0.00522   -0.00012
 39 O     0.01247    0.00811    0.00935
 40 O    -0.01809    0.00651    0.01090
 41 O    -0.02529   -0.09339   -0.21080
 42 O    -0.00326    0.01887    0.04450
 43 Pd    0.00699    0.04491   -0.25107
 44 Pd   -0.00428    0.06775   -1.42584
 45 O    -0.20335    0.18926    0.40664
 46 O     0.20054    0.21698    0.33786
 47 O    -0.01233    0.00543    0.15300
 48 O    -0.00051    0.01664    0.88849
 49 Pd    0.00075    0.03704   -0.14807
 50 Pd   -0.00025   -0.03823    0.34537
 51 O    -1.44924   -0.01447   -0.73649
 52 O     1.44954   -0.01428   -0.73644
 53 O     0.00012    0.00279   -1.20803
 54 O     0.00091    0.01002    1.09586
 55 Pd   -0.00392    0.01243    0.26190
 56 Pd   -0.00156    0.00908    0.50402
 57 O    -1.19558    0.01651    0.09209
 58 O     1.19744    0.01202    0.09332
 59 O    -0.00787    0.05121   -0.34500
 60 O     0.00499    0.07351   -0.12596
 61 Pd    0.01483    0.03511   -0.13137
 62 Pd   -0.00312    0.01584   -0.01205
 63 O     0.01448   -0.00895    0.00568
 64 O    -0.01952   -0.00906    0.00898
 65 O    -0.00328   -0.02268   -0.02534
 66 O    -0.00147    0.01444   -0.00755
 67 Pd    0.00184   -0.04095   -0.17678
 68 Pd    0.00458    0.07192   -0.11277
 69 O    -0.13609   -0.36417    0.54308
 70 O     0.12946   -0.36243    0.55095
 71 O    -0.00082    0.01926    0.08685
 72 N    -0.11321    0.89798   -0.28730
 73 N    -0.07489   -0.31472    0.11056
 74 O     0.04155    0.06842   -0.31974
 75 O     0.15786   -0.90799    0.14043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.221041    2.234647   23.590430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.162048    1.549869   25.621658    ( 0.0000,  0.0000,  0.0000)
  74 O      2.988820    2.486449   26.257007    ( 0.0000,  0.0000,  0.0000)
  75 O      3.125852    3.393549   23.716978    ( 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  13:58:12  -2.88   +inf  -358.986878    3      1      
iter:   2  14:03:26  -3.28  -2.90  -359.897257    3      1      
iter:   3  14:08:39  -3.68  -2.01  -358.965027    3      1      
iter:   4  14:13:52  -4.15  -3.22  -358.965875    3      1      
iter:   5  14:19:01  -4.49  -3.70  -358.962977    3      1      
iter:   6  14:24:09  -4.75  -3.56  -358.963014    3      1      
iter:   7  14:29:17  -4.87  -3.82  -358.963894    2      1      
iter:   8  14:34:25  -5.06  -3.75  -358.962944    2      1      
iter:   9  14:39:35  -5.67  -4.25  -358.962912    2      1      
iter:  10  14:44:47  -5.95  -4.39  -358.962491    2      1      
iter:  11  14:49:59  -6.16  -4.35  -358.962782    2      1      
iter:  12  14:55:11  -6.15  -4.46  -358.962241    2      1      
iter:  13  15:00:19  -6.37  -4.29  -358.962847    2      1      
iter:  14  15:05:27  -6.81  -4.51  -358.962352    2      1      
iter:  15  15:10:35  -7.15  -4.23  -358.962673    2      1      
iter:  16  15:15:41  -7.59  -4.66  -358.962668    2      1      

Converged after 16 iterations.

Dipole moment: (-56.840030, -54.670368, 1.113772) |e|*Ang

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

Kinetic:        +59.213746
Potential:     -264.086255
External:        +0.000000
XC:            -175.120578
Entropy (-ST):   -2.129808
Local:          +22.095324
--------------------------
Free energy:   -360.027572
Extrapolated:  -358.962668

Fermi level: -5.92476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99440    0.14831
  0   345     -5.97853    0.14028
  0   346     -5.95227    0.12630
  0   347     -5.89368    0.09398

  1   344     -5.93895    0.23796
  1   345     -5.91707    0.21368
  1   346     -5.90909    0.20484
  1   347     -5.89705    0.19162



Forces in eV/Ang:
  0 O    -0.00019   -0.02272    0.88745
  1 Pd    0.00032    0.00787   -0.15151
  2 Pd   -0.00007    0.03832    0.34331
  3 O    -1.44089   -0.00117   -0.73372
  4 O     1.44105   -0.00120   -0.73393
  5 O    -0.00045   -0.05604   -1.19846
  6 O     0.00040    0.00105    1.10031
  7 Pd   -0.00449   -0.03179    0.24710
  8 Pd   -0.00294    0.15005    0.72806
  9 O    -1.18514    0.00182    0.09354
 10 O     1.18590    0.00279    0.09341
 11 O    -0.00688    0.02170   -0.35699
 12 O     0.00069   -0.17571   -0.10669
 13 Pd   -0.01205    0.10356   -0.16814
 14 Pd   -0.00082   -0.03097   -0.00629
 15 O    -0.02677    0.00701    0.00085
 16 O     0.01192    0.01150    0.01798
 17 O    -0.03055   -0.04091   -0.60598
 18 O     0.02523   -0.00385    0.00423
 19 Pd    0.00079   -0.02316   -0.00178
 20 Ir    0.03326   -0.00480    0.43465
 21 O    -0.19784    0.19056    0.23680
 22 O     0.18485    0.18135    0.23392
 23 O     0.00317    0.02306    0.14209
 24 O     0.00010    0.00352    0.87155
 25 Pd    0.00124   -0.03852   -0.15633
 26 Pd    0.00008   -0.00110    0.34770
 27 O    -1.44681    0.01597   -0.73332
 28 O     1.44709    0.01582   -0.73322
 29 O    -0.00232    0.03472   -1.17884
 30 O     0.00031   -0.00461    1.14453
 31 Pd   -0.00337    0.00199    0.23317
 32 Pd   -0.00793   -0.10763    0.42886
 33 O    -1.19438   -0.01247    0.07348
 34 O     1.19675   -0.00929    0.07366
 35 O    -0.00217   -0.02736   -0.35487
 36 O    -0.00044    0.02502    0.28557
 37 Pd   -0.00196    0.06564   -0.05783
 38 Pd    0.00228   -0.00512    0.00077
 39 O     0.01240    0.00792    0.00981
 40 O    -0.01801    0.00631    0.01136
 41 O    -0.02511   -0.09421   -0.20846
 42 O    -0.00326    0.01894    0.04449
 43 Pd    0.00695    0.04510   -0.24978
 44 Pd   -0.00406    0.07000   -1.42419
 45 O    -0.20652    0.18644    0.41254
 46 O     0.20357    0.21484    0.34328
 47 O    -0.01211    0.00530    0.15331
 48 O    -0.00051    0.01660    0.88835
 49 Pd    0.00075    0.03737   -0.14842
 50 Pd   -0.00025   -0.03818    0.34480
 51 O    -1.44915   -0.01427   -0.73648
 52 O     1.44945   -0.01408   -0.73644
 53 O     0.00012    0.00281   -1.20874
 54 O     0.00091    0.01009    1.09531
 55 Pd   -0.00392    0.01265    0.26200
 56 Pd   -0.00155    0.00920    0.50394
 57 O    -1.19552    0.01673    0.09220
 58 O     1.19738    0.01225    0.09345
 59 O    -0.00788    0.05135   -0.34480
 60 O     0.00500    0.07382   -0.12594
 61 Pd    0.01477    0.03454   -0.13110
 62 Pd   -0.00311    0.01591   -0.01126
 63 O     0.01427   -0.00882    0.00612
 64 O    -0.01931   -0.00892    0.00940
 65 O    -0.00342   -0.02258   -0.02263
 66 O    -0.00141    0.01443   -0.00763
 67 Pd    0.00182   -0.04089   -0.17638
 68 Pd    0.00456    0.07241   -0.11161
 69 O    -0.13688   -0.36519    0.54244
 70 O     0.13023   -0.36348    0.55037
 71 O    -0.00085    0.01924    0.08693
 72 N    -0.13652    0.87607   -0.32895
 73 N    -0.05256   -0.25390    0.12119
 74 O     0.05765    0.05762   -0.31892
 75 O     0.15880   -0.90785    0.17164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.219466    2.227465   23.593622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.157163    1.552862   25.635190    ( 0.0000,  0.0000,  0.0000)
  74 O      2.992467    2.497312   26.261130    ( 0.0000,  0.0000,  0.0000)
  75 O      3.126062    3.385963   23.714523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:41  -2.92   +inf  -358.962287    3      1      
iter:   2  15:34:53  -3.64  -3.31  -359.039992    3      1      
iter:   3  15:40:03  -4.03  -2.63  -358.967269    3      1      
iter:   4  15:45:12  -4.39  -3.20  -358.962320    3      1      
iter:   5  15:50:20  -4.60  -3.53  -358.963625    3      1      
iter:   6  15:55:27  -4.84  -3.64  -358.963569    2      1      
iter:   7  16:00:35  -5.09  -3.95  -358.963309    2      1      
iter:   8  16:05:44  -5.24  -4.28  -358.964267    2      1      
iter:   9  16:10:56  -5.66  -3.84  -358.962638    2      1      
iter:  10  16:16:08  -6.10  -4.26  -358.962675    2      1      
iter:  11  16:21:20  -6.31  -4.32  -358.963122    2      1      
iter:  12  16:26:33  -6.36  -4.15  -358.962803    2      1      
iter:  13  16:31:45  -6.18  -4.13  -358.962396    2      1      
iter:  14  16:36:55  -6.36  -4.18  -358.962795    2      1      
iter:  15  16:42:05  -6.81  -5.02  -358.962707    2      1      
iter:  16  16:47:12  -7.32  -4.87  -358.962794    2      1      
iter:  17  16:52:19  -7.72  -4.98  -358.962940    2      1      

Converged after 17 iterations.

Dipole moment: (-56.840302, -54.668160, 1.118912) |e|*Ang

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

Kinetic:        +59.306766
Potential:     -264.169750
External:        +0.000000
XC:            -175.129149
Entropy (-ST):   -2.129665
Local:          +22.094025
--------------------------
Free energy:   -360.027773
Extrapolated:  -358.962940

Fermi level: -5.92075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.99049    0.14836
  0   345     -5.97451    0.14028
  0   346     -5.94831    0.12633
  0   347     -5.88986    0.09408

  1   344     -5.93502    0.23805
  1   345     -5.91299    0.21360
  1   346     -5.90517    0.20494
  1   347     -5.89295    0.19153



Forces in eV/Ang:
  0 O    -0.00019   -0.02254    0.88727
  1 Pd    0.00031    0.00797   -0.15164
  2 Pd   -0.00007    0.03853    0.34301
  3 O    -1.44107   -0.00109   -0.73375
  4 O     1.44123   -0.00112   -0.73396
  5 O    -0.00044   -0.05607   -1.19829
  6 O     0.00040    0.00124    1.09828
  7 Pd   -0.00448   -0.03173    0.24612
  8 Pd   -0.00292    0.15041    0.72717
  9 O    -1.18511    0.00184    0.09352
 10 O     1.18587    0.00282    0.09338
 11 O    -0.00687    0.02191   -0.35738
 12 O     0.00066   -0.17582   -0.10656
 13 Pd   -0.01195    0.10311   -0.16919
 14 Pd   -0.00082   -0.03079   -0.00671
 15 O    -0.02669    0.00694    0.00088
 16 O     0.01184    0.01142    0.01806
 17 O    -0.03055   -0.03527   -0.61052
 18 O     0.02519   -0.00392    0.00440
 19 Pd    0.00097   -0.02311   -0.00151
 20 Ir    0.03228   -0.02507    0.43049
 21 O    -0.19785    0.19111    0.23690
 22 O     0.18483    0.18170    0.23359
 23 O     0.00293    0.02307    0.14286
 24 O     0.00010    0.00344    0.87143
 25 Pd    0.00123   -0.03837   -0.15645
 26 Pd    0.00007   -0.00117    0.34744
 27 O    -1.44708    0.01607   -0.73326
 28 O     1.44736    0.01592   -0.73317
 29 O    -0.00232    0.03465   -1.17855
 30 O     0.00031   -0.00466    1.14223
 31 Pd   -0.00337    0.00215    0.23217
 32 Pd   -0.00794   -0.10747    0.42803
 33 O    -1.19440   -0.01232    0.07335
 34 O     1.19677   -0.00914    0.07353
 35 O    -0.00217   -0.02740   -0.35530
 36 O    -0.00044    0.02598    0.28528
 37 Pd   -0.00197    0.06474   -0.05890
 38 Pd    0.00228   -0.00500    0.00034
 39 O     0.01247    0.00796    0.00970
 40 O    -0.01809    0.00637    0.01128
 41 O    -0.02509   -0.09495   -0.21007
 42 O    -0.00330    0.01882    0.04490
 43 Pd    0.00685    0.04520   -0.24946
 44 Pd   -0.00375    0.07348   -1.42368
 45 O    -0.20867    0.18354    0.41731
 46 O     0.20554    0.21278    0.34730
 47 O    -0.01188    0.00509    0.15440
 48 O    -0.00051    0.01650    0.88815
 49 Pd    0.00075    0.03718   -0.14849
 50 Pd   -0.00025   -0.03831    0.34452
 51 O    -1.44938   -0.01445   -0.73645
 52 O     1.44968   -0.01426   -0.73640
 53 O     0.00011    0.00278   -1.20859
 54 O     0.00091    0.00995    1.09353
 55 Pd   -0.00392    0.01241    0.26106
 56 Pd   -0.00155    0.00902    0.50320
 57 O    -1.19551    0.01654    0.09213
 58 O     1.19737    0.01206    0.09337
 59 O    -0.00788    0.05116   -0.34515
 60 O     0.00501    0.07376   -0.12608
 61 Pd    0.01471    0.03367   -0.13230
 62 Pd   -0.00314    0.01577   -0.01173
 63 O     0.01413   -0.00890    0.00614
 64 O    -0.01918   -0.00902    0.00943
 65 O    -0.00336   -0.02309   -0.02285
 66 O    -0.00146    0.01456   -0.00729
 67 Pd    0.00177   -0.04074   -0.17604
 68 Pd    0.00449    0.07314   -0.11078
 69 O    -0.13684   -0.36576    0.54368
 70 O     0.13016   -0.36410    0.55162
 71 O    -0.00085    0.01910    0.08744
 72 N    -0.12786    0.79849   -0.36122
 73 N    -0.08308   -0.25164    0.16689
 74 O     0.04379    0.05836   -0.28306
 75 O     0.13675   -0.82871    0.21843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.217941    2.220555   23.596583    ( 0.0000,  0.0000,  0.0000)
  73 N      3.152191    1.555674   25.648787    ( 0.0000,  0.0000,  0.0000)
  74 O      2.995890    2.507905   26.265423    ( 0.0000,  0.0000,  0.0000)
  75 O      3.126060    3.378486   23.712334    ( 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  17:03:17  -2.93   +inf  -358.979951    3      1      
iter:   2  17:08:27  -3.33  -2.91  -359.715785    3      1      
iter:   3  17:13:37  -3.67  -2.07  -358.988062    3      1      
iter:   4  17:18:45  -4.17  -3.00  -358.962938    3      1      
iter:   5  17:23:56  -4.49  -3.48  -358.964425    3      1      
iter:   6  17:29:10  -4.84  -3.46  -358.962714    3      1      
iter:   7  17:34:23  -4.93  -4.01  -358.963162    2      1      
iter:   8  17:39:37  -5.20  -4.01  -358.962851    2      1      
iter:   9  17:44:52  -5.43  -4.09  -358.962626    2      1      
iter:  10  17:50:05  -6.03  -4.43  -358.962926    2      1      
iter:  11  17:55:15  -6.15  -4.16  -358.961892    2      1      
iter:  12  18:00:25  -6.38  -4.27  -358.962307    3      1      
iter:  13  18:05:34  -6.46  -3.96  -358.962543    2      1      
iter:  14  18:10:44  -6.46  -4.21  -358.962262    2      1      
iter:  15  18:16:00  -6.72  -4.67  -358.962406    2      1      
iter:  16  18:21:13  -7.10  -4.87  -358.962415    2      1      
iter:  17  18:26:24  -7.60  -5.08  -358.962247    2      1      

Converged after 17 iterations.

Dipole moment: (-56.840657, -54.665945, 1.123669) |e|*Ang

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

Kinetic:        +59.404450
Potential:     -264.259855
External:        +0.000000
XC:            -175.134417
Entropy (-ST):   -2.130158
Local:          +22.092654
--------------------------
Free energy:   -360.027326
Extrapolated:  -358.962247

Fermi level: -5.91624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.98618    0.14845
  0   345     -5.97008    0.14032
  0   346     -5.94368    0.12626
  0   347     -5.88501    0.09390

  1   344     -5.93014    0.23764
  1   345     -5.90850    0.21362
  1   346     -5.90078    0.20508
  1   347     -5.88852    0.19161



Forces in eV/Ang:
  0 O    -0.00019   -0.02242    0.88719
  1 Pd    0.00031    0.00800   -0.15022
  2 Pd   -0.00008    0.03860    0.34419
  3 O    -1.44093   -0.00108   -0.73379
  4 O     1.44109   -0.00112   -0.73400
  5 O    -0.00044   -0.05609   -1.19808
  6 O     0.00039    0.00130    1.10122
  7 Pd   -0.00448   -0.03170    0.24722
  8 Pd   -0.00290    0.15055    0.72828
  9 O    -1.18521    0.00182    0.09361
 10 O     1.18597    0.00280    0.09347
 11 O    -0.00686    0.02198   -0.35743
 12 O     0.00065   -0.17619   -0.10666
 13 Pd   -0.01189    0.10262   -0.17044
 14 Pd   -0.00082   -0.03057   -0.00794
 15 O    -0.02667    0.00691    0.00086
 16 O     0.01181    0.01139    0.01797
 17 O    -0.03043   -0.03010   -0.61483
 18 O     0.02515   -0.00389    0.00427
 19 Pd    0.00117   -0.02293   -0.00346
 20 Ir    0.03117   -0.04453    0.42005
 21 O    -0.19784    0.19172    0.23594
 22 O     0.18479    0.18209    0.23235
 23 O     0.00289    0.02295    0.14310
 24 O     0.00010    0.00338    0.87135
 25 Pd    0.00123   -0.03833   -0.15500
 26 Pd    0.00007   -0.00121    0.34872
 27 O    -1.44699    0.01613   -0.73327
 28 O     1.44727    0.01598   -0.73317
 29 O    -0.00232    0.03461   -1.17816
 30 O     0.00031   -0.00466    1.14511
 31 Pd   -0.00337    0.00219    0.23327
 32 Pd   -0.00794   -0.10729    0.42910
 33 O    -1.19455   -0.01228    0.07345
 34 O     1.19692   -0.00909    0.07363
 35 O    -0.00217   -0.02741   -0.35538
 36 O    -0.00041    0.02655    0.28535
 37 Pd   -0.00198    0.06389   -0.06060
 38 Pd    0.00228   -0.00491   -0.00094
 39 O     0.01250    0.00787    0.00963
 40 O    -0.01813    0.00629    0.01116
 41 O    -0.02515   -0.09590   -0.21490
 42 O    -0.00330    0.01884    0.04439
 43 Pd    0.00674    0.04500   -0.25129
 44 Pd   -0.00334    0.07675   -1.42530
 45 O    -0.21029    0.18075    0.42151
 46 O     0.20701    0.21062    0.35075
 47 O    -0.01176    0.00499    0.15508
 48 O    -0.00051    0.01641    0.88806
 49 Pd    0.00075    0.03716   -0.14701
 50 Pd   -0.00025   -0.03835    0.34577
 51 O    -1.44925   -0.01451   -0.73645
 52 O     1.44956   -0.01433   -0.73641
 53 O     0.00012    0.00271   -1.20843
 54 O     0.00091    0.00990    1.09657
 55 Pd   -0.00392    0.01231    0.26218
 56 Pd   -0.00155    0.00902    0.50433
 57 O    -1.19564    0.01649    0.09224
 58 O     1.19751    0.01200    0.09348
 59 O    -0.00785    0.05112   -0.34518
 60 O     0.00499    0.07466   -0.12587
 61 Pd    0.01465    0.03297   -0.13394
 62 Pd   -0.00317    0.01560   -0.01295
 63 O     0.01410   -0.00891    0.00599
 64 O    -0.01914   -0.00904    0.00925
 65 O    -0.00332   -0.02323   -0.02520
 66 O    -0.00153    0.01449   -0.00766
 67 Pd    0.00172   -0.04047   -0.17757
 68 Pd    0.00444    0.07392   -0.11235
 69 O    -0.13645   -0.36593    0.54444
 70 O     0.12975   -0.36425    0.55243
 71 O    -0.00086    0.01901    0.08755
 72 N    -0.10316    0.75920   -0.39743
 73 N    -0.04696   -0.23365    0.10038
 74 O     0.03324    0.02171   -0.30798
 75 O     0.11343   -0.74370    0.28353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O                  
             O  N                  
                 O   Pd            
          O Pd   N     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   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      3.216713    2.214198   23.599745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.147850    1.558822   25.661344    ( 0.0000,  0.0000,  0.0000)
  74 O      2.999073    2.517937   26.269586    ( 0.0000,  0.0000,  0.0000)
  75 O      3.125678    3.371177   23.710429    ( 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  18:37:26  -2.98   +inf  -359.007266    3      1      
iter:   2  18:42:34  -3.15  -2.78  -360.398487    4      1      
