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

User:   hao@node487.cluster
Date:   Tue Mar 22 16:43:57 2022
Arch:   x86_64
Pid:    35466
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: 109.79 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                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.083957    3.373736   23.927546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.325219    1.329535   25.295892    ( 0.0000,  0.0000,  0.0000)
  74 O      3.133901    1.784083   26.343145    ( 0.0000,  0.0000,  0.0000)
  75 O      3.116401    4.118345   24.762002    ( 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  16:50:08  +0.95   +inf  -618.770389    4      1      
iter:   2  16:54:55  +0.02  -0.94  -576.641116    37     1      
iter:   3  16:59:41  +0.32  -0.97  -930.720866    38     1      
iter:   4  17:04:28  -0.09  -0.85  -464.168022    38     1      
iter:   5  17:09:14  -0.13  -1.12  -400.508583    38     1      
iter:   6  17:14:01  -0.62  -1.26  -398.123201    37     1      
iter:   7  17:18:47  -0.91  -1.28  -376.968933    36     1      
iter:   8  17:23:34  -1.36  -1.40  -374.144269    36     1      
iter:   9  17:28:21  -1.66  -1.40  -368.229675    35     1      
iter:  10  17:33:07  -1.76  -1.44  -365.289803    37     1      
iter:  11  17:37:54  -2.16  -1.46  -364.977497    36     1      
iter:  12  17:42:41  -2.01  -1.47  -366.905322    37     1      
iter:  13  17:47:27  -1.82  -1.49  -370.423038    34     1      
iter:  14  17:52:14  -2.14  -1.45  -361.729223    3      1      
iter:  15  17:57:01  -2.27  -1.55  -360.826821    3      1      
iter:  16  18:01:47  -2.68  -1.61  -360.469371    4      1      
iter:  17  18:06:33  -2.85  -1.64  -360.082288    4      1      
iter:  18  18:11:20  -1.96  -1.68  -359.645095    4      1      
iter:  19  18:16:06  -2.01  -1.89  -364.924043    4      1      
iter:  20  18:20:53  -2.26  -1.66  -359.182380    36     1      
iter:  21  18:25:38  -2.40  -1.99  -358.823996    4      1      
iter:  22  18:30:25  -2.53  -2.22  -358.720444    4      1      
iter:  23  18:35:11  -2.84  -2.31  -358.595272    4      1      
iter:  24  18:39:58  -3.01  -2.34  -358.650462    3      1      
iter:  25  18:44:44  -3.31  -2.37  -358.579895    3      1      
iter:  26  18:49:30  -3.43  -2.48  -358.527760    2      1      
iter:  27  18:54:17  -3.69  -2.64  -358.540969    3      1      
iter:  28  18:59:03  -3.83  -2.62  -358.533471    3      1      
iter:  29  19:03:50  -3.62  -2.64  -358.540730    3      1      
iter:  30  19:08:37  -4.00  -2.58  -358.520354    3      1      
iter:  31  19:13:29  -4.29  -2.78  -358.518689    3      1      
iter:  32  19:18:15  -4.30  -2.80  -358.509885    2      1      
iter:  33  19:23:02  -4.58  -2.86  -358.513097    3      1      
iter:  34  19:27:49  -4.55  -2.90  -358.508660    3      1      
iter:  35  19:32:35  -4.34  -2.94  -358.508052    3      1      
iter:  36  19:37:21  -4.28  -3.16  -358.507951    3      1      
iter:  37  19:42:07  -4.69  -3.18  -358.508585    2      1      
iter:  38  19:46:54  -4.72  -3.28  -358.515188    3      1      
iter:  39  19:51:40  -4.69  -2.89  -358.511277    2      1      
iter:  40  19:56:27  -5.03  -3.45  -358.507944    3      1      
iter:  41  20:01:13  -5.05  -3.30  -358.510267    3      1      
iter:  42  20:06:00  -5.32  -3.68  -358.509798    2      1      
iter:  43  20:10:46  -5.45  -3.80  -358.509751    2      1      
iter:  44  20:15:32  -5.50  -3.90  -358.509630    2      1      
iter:  45  20:20:19  -5.88  -4.14  -358.509012    2      1      
iter:  46  20:25:06  -6.05  -4.07  -358.509843    2      1      
iter:  47  20:29:52  -6.18  -3.92  -358.509508    2      1      
iter:  48  20:34:39  -6.29  -4.17  -358.509471    2      1      
iter:  49  20:39:26  -6.51  -4.30  -358.509647    2      1      
iter:  50  20:44:12  -6.67  -4.40  -358.509778    2      1      
iter:  51  20:48:59  -6.84  -4.53  -358.509807    2      1      
iter:  52  20:53:45  -7.05  -4.57  -358.509814    2      1      
iter:  53  20:58:32  -7.22  -4.58  -358.509827    2      1      
iter:  54  21:03:18  -7.38  -4.59  -358.509798    2      1      
iter:  55  21:08:05  -7.48  -4.64  -358.509760    2      1      

Converged after 55 iterations.

Dipole moment: (-56.840909, -54.900498, 1.326221) |e|*Ang

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

Kinetic:        +65.963156
Potential:     -270.162271
External:        +0.000000
XC:            -175.288223
Entropy (-ST):   -2.215009
Local:          +22.085083
--------------------------
Free energy:   -359.617264
Extrapolated:  -358.509760

Fermi level: -5.74459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80180    0.14205
  0   345     -5.78679    0.13421
  0   346     -5.77414    0.12741
  0   347     -5.71558    0.09510

  1   344     -5.75888    0.23807
  1   345     -5.73152    0.20771
  1   346     -5.72939    0.20536
  1   347     -5.71724    0.19201



Forces in eV/Ang:
  0 O    -0.00015   -0.02171    0.88022
  1 Pd    0.00020   -0.00019   -0.13686
  2 Pd   -0.00009    0.03840    0.34211
  3 O    -1.44149   -0.00131   -0.73570
  4 O     1.44167   -0.00137   -0.73579
  5 O    -0.00034   -0.05704   -1.18044
  6 O     0.00047    0.00135    1.10520
  7 Pd   -0.00423   -0.02835    0.24395
  8 Pd   -0.00269    0.15277    0.70499
  9 O    -1.18759   -0.00093    0.09497
 10 O     1.18828    0.00007    0.09482
 11 O    -0.00690    0.02079   -0.35673
 12 O     0.00038   -0.17990   -0.03058
 13 Pd   -0.00542    0.02032   -0.22232
 14 Pd   -0.00214   -0.02037   -0.03156
 15 O    -0.01598    0.00496    0.00897
 16 O     0.00122    0.00804    0.02531
 17 O    -0.01620   -0.00082   -0.20685
 18 O     0.02581   -0.00577    0.02234
 19 Pd    0.00354   -0.01818   -0.04585
 20 Ir   -0.02077   -0.29528   -1.42611
 21 O    -0.21877    0.26016    0.39204
 22 O     0.21153    0.26587    0.39396
 23 O    -0.00538    0.03289    0.15485
 24 O     0.00006    0.00102    0.86170
 25 Pd    0.00132   -0.02530   -0.14074
 26 Pd    0.00007   -0.00200    0.35140
 27 O    -1.44875    0.01612   -0.73494
 28 O     1.44906    0.01589   -0.73485
 29 O    -0.00224    0.02881   -1.19178
 30 O     0.00029   -0.00476    1.14316
 31 Pd   -0.00348   -0.00305    0.23028
 32 Pd   -0.00888   -0.08902    0.46012
 33 O    -1.19780   -0.00988    0.07527
 34 O     1.20029   -0.00663    0.07542
 35 O    -0.00220   -0.02705   -0.35652
 36 O    -0.00091    0.08061    0.22476
 37 Pd    0.00495    0.11835   -0.11994
 38 Pd    0.00258    0.00163    0.00518
 39 O     0.02660    0.00488    0.01772
 40 O    -0.03315    0.00445    0.01813
 41 O    -0.02397   -0.08179   -0.33189
 42 O    -0.00262    0.02716    0.03454
 43 Pd    0.00363   -0.00559   -0.28788
 44 Pd   -0.00846    0.06201   -1.27412
 45 O    -0.25343    0.09661    0.74652
 46 O     0.25712    0.10854    0.69402
 47 O    -0.00630   -0.00747    0.23809
 48 O    -0.00055    0.01612    0.88022
 49 Pd    0.00089    0.03615   -0.13215
 50 Pd   -0.00028   -0.03748    0.34730
 51 O    -1.45054   -0.01420   -0.73782
 52 O     1.45081   -0.01400   -0.73781
 53 O     0.00016    0.00333   -1.21334
 54 O     0.00097    0.01027    1.09579
 55 Pd   -0.00379    0.01169    0.26242
 56 Pd   -0.00188    0.00662    0.51016
 57 O    -1.19409    0.01727    0.08930
 58 O     1.19607    0.01262    0.09051
 59 O    -0.00781    0.05216   -0.34514
 60 O     0.00468    0.07229   -0.14570
 61 Pd    0.01195   -0.01347   -0.16097
 62 Pd   -0.00435    0.00633   -0.01346
 63 O     0.00386   -0.00944    0.00538
 64 O    -0.00891   -0.00989    0.00874
 65 O    -0.00290   -0.03362   -0.01808
 66 O    -0.00034    0.00679   -0.01097
 67 Pd    0.00021   -0.01677   -0.18665
 68 Pd    0.00592    0.07385   -0.13312
 69 O    -0.14293   -0.39064    0.55302
 70 O     0.13633   -0.38928    0.56234
 71 O    -0.00024    0.01094    0.11410
 72 N     0.10619   -1.77114   -1.53510
 73 N    -0.29450    0.50401    0.55075
 74 O     0.25458   -0.29143   -0.85077
 75 O    -0.03961    1.69838    2.02395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.084415    3.366584   23.921672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.324076    1.331496   25.298099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.134718    1.783400   26.339934    ( 0.0000,  0.0000,  0.0000)
  75 O      3.116266    4.124249   24.768844    ( 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  22:05:25  -2.77   +inf  -359.663696    3      1      
iter:   2  22:10:12  -2.03  -2.11  -380.357493    30     1      
iter:   3  22:14:59  -1.99  -1.45  -363.636055    3      1      
iter:   4  22:19:45  -2.30  -1.73  -362.430056    37     1      
iter:   5  22:24:32  -2.68  -1.81  -358.766592    4      1      
iter:   6  22:29:18  -3.23  -2.45  -358.741089    3      1      
iter:   7  22:34:04  -3.44  -2.43  -358.766128    4      1      
iter:   8  22:38:51  -3.54  -2.31  -358.557734    4      1      
iter:   9  22:43:38  -3.79  -3.05  -358.557600    3      1      
iter:  10  22:48:24  -4.57  -3.09  -358.555377    3      1      
iter:  11  22:53:11  -4.91  -3.21  -358.548622    2      1      
iter:  12  22:57:57  -4.95  -3.38  -358.561841    3      1      
iter:  13  23:02:43  -5.00  -3.04  -358.549236    3      1      
iter:  14  23:07:30  -4.71  -3.38  -358.544599    3      1      
iter:  15  23:12:16  -4.75  -3.60  -358.544274    3      1      
iter:  16  23:17:03  -4.89  -3.41  -358.543547    3      1      
iter:  17  23:21:49  -5.34  -3.87  -358.542178    3      1      
iter:  18  23:26:36  -5.81  -4.03  -358.544146    2      1      
iter:  19  23:31:22  -6.05  -3.73  -358.542766    2      1      
iter:  20  23:36:08  -5.86  -4.16  -358.541893    2      1      
iter:  21  23:40:54  -6.34  -3.97  -358.542501    2      1      
iter:  22  23:45:41  -6.46  -4.37  -358.542568    2      1      
iter:  23  23:50:27  -6.75  -4.15  -358.542369    2      1      
iter:  24  23:55:13  -6.66  -4.35  -358.542639    2      1      
iter:  25  23:59:59  -7.14  -4.42  -358.542960    2      1      
iter:  26  00:04:45  -7.11  -4.55  -358.542719    2      1      
iter:  27  00:09:32  -7.09  -4.59  -358.542968    2      1      
iter:  28  00:14:18  -7.45  -4.68  -358.542966    2      1      

Converged after 28 iterations.

Dipole moment: (-56.838174, -54.920253, 1.319538) |e|*Ang

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

Kinetic:        +63.857473
Potential:     -268.408156
External:        +0.000000
XC:            -174.952205
Entropy (-ST):   -2.214222
Local:          +22.067034
--------------------------
Free energy:   -359.650077
Extrapolated:  -358.542966

Fermi level: -5.75064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80772    0.14199
  0   345     -5.79354    0.13459
  0   346     -5.78028    0.12746
  0   347     -5.72192    0.09526

  1   344     -5.76514    0.23830
  1   345     -5.73734    0.20747
  1   346     -5.73516    0.20506
  1   347     -5.72301    0.19172



Forces in eV/Ang:
  0 O    -0.00015   -0.02172    0.88042
  1 Pd    0.00020   -0.00000   -0.13615
  2 Pd   -0.00008    0.03841    0.34254
  3 O    -1.44179   -0.00121   -0.73469
  4 O     1.44197   -0.00127   -0.73478
  5 O    -0.00034   -0.05705   -1.18086
  6 O     0.00047    0.00138    1.10027
  7 Pd   -0.00425   -0.02819    0.24251
  8 Pd   -0.00269    0.15288    0.70322
  9 O    -1.18755   -0.00075    0.09476
 10 O     1.18824    0.00025    0.09460
 11 O    -0.00688    0.02085   -0.35668
 12 O     0.00038   -0.17952   -0.03145
 13 Pd   -0.00542    0.02055   -0.22237
 14 Pd   -0.00207   -0.02065   -0.03194
 15 O    -0.01572    0.00511    0.00867
 16 O     0.00095    0.00818    0.02507
 17 O    -0.01610   -0.00288   -0.20495
 18 O     0.02561   -0.00603    0.02256
 19 Pd    0.00369   -0.01690   -0.04535
 20 Ir   -0.02117   -0.28227   -1.42196
 21 O    -0.21926    0.26118    0.39030
 22 O     0.21200    0.26709    0.39227
 23 O    -0.00538    0.03047    0.15039
 24 O     0.00006    0.00098    0.86193
 25 Pd    0.00132   -0.02544   -0.14003
 26 Pd    0.00007   -0.00211    0.35172
 27 O    -1.44906    0.01602   -0.73394
 28 O     1.44937    0.01579   -0.73385
 29 O    -0.00221    0.02884   -1.19237
 30 O     0.00029   -0.00491    1.13847
 31 Pd   -0.00348   -0.00323    0.22880
 32 Pd   -0.00886   -0.08913    0.45870
 33 O    -1.19778   -0.01006    0.07497
 34 O     1.20027   -0.00681    0.07512
 35 O    -0.00218   -0.02718   -0.35628
 36 O    -0.00098    0.08135    0.22331
 37 Pd    0.00498    0.11621   -0.12029
 38 Pd    0.00257    0.00143    0.00526
 39 O     0.02700    0.00474    0.01745
 40 O    -0.03353    0.00429    0.01793
 41 O    -0.02402   -0.07948   -0.32072
 42 O    -0.00273    0.02721    0.03589
 43 Pd    0.00394   -0.00259   -0.28233
 44 Pd   -0.00907    0.05361   -1.26774
 45 O    -0.25432    0.09218    0.73892
 46 O     0.25769    0.10358    0.68565
 47 O    -0.00716   -0.00652    0.22337
 48 O    -0.00054    0.01618    0.88041
 49 Pd    0.00089    0.03607   -0.13152
 50 Pd   -0.00028   -0.03737    0.34761
 51 O    -1.45081   -0.01420   -0.73691
 52 O     1.45108   -0.01400   -0.73690
 53 O     0.00016    0.00330   -1.21370
 54 O     0.00097    0.01039    1.09116
 55 Pd   -0.00380    0.01172    0.26098
 56 Pd   -0.00188    0.00664    0.50827
 57 O    -1.19406    0.01725    0.08903
 58 O     1.19604    0.01261    0.09025
 59 O    -0.00781    0.05220   -0.34495
 60 O     0.00469    0.07138   -0.14649
 61 Pd    0.01204   -0.01149   -0.16027
 62 Pd   -0.00424    0.00677   -0.01295
 63 O     0.00436   -0.00945    0.00523
 64 O    -0.00942   -0.00990    0.00863
 65 O    -0.00286   -0.03379   -0.01588
 66 O    -0.00074    0.00705   -0.01053
 67 Pd    0.00017   -0.02076   -0.18807
 68 Pd    0.00580    0.07015   -0.13274
 69 O    -0.14245   -0.38912    0.54887
 70 O     0.13603   -0.38749    0.55786
 71 O    -0.00023    0.01322    0.11107
 72 N     0.17295   -0.57608   -0.14719
 73 N    -0.23496    0.34987    0.14379
 74 O     0.18138   -0.11006   -0.43561
 75 O    -0.09618    0.44479    0.63108

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.086142    3.360877   23.920659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.321866    1.334782   25.299505    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136120    1.783173   26.336042    ( 0.0000,  0.0000,  0.0000)
  75 O      3.115381    4.127019   24.772804    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:50  -3.30   +inf  -358.679823    3      1      
iter:   2  00:39:36  -3.12  -2.52  -359.420509    4      1      
iter:   3  00:44:22  -2.99  -2.06  -360.080739    4      1      
iter:   4  00:49:09  -3.17  -1.96  -358.756460    3      1      
iter:   5  00:53:55  -3.62  -2.31  -358.590277    4      1      
iter:   6  00:58:41  -4.41  -2.92  -358.571190    3      1      
iter:   7  01:03:28  -4.87  -2.99  -358.553514    2      1      
iter:   8  01:08:14  -5.05  -3.60  -358.553690    3      1      
iter:   9  01:13:00  -5.47  -3.48  -358.551456    3      1      
iter:  10  01:17:47  -5.58  -3.60  -358.550364    2      1      
iter:  11  01:22:33  -5.29  -3.91  -358.549894    2      1      
iter:  12  01:27:20  -5.19  -3.73  -358.556360    2      1      
iter:  13  01:32:06  -5.19  -3.28  -358.548753    3      1      
iter:  14  01:36:52  -5.64  -4.25  -358.548820    2      1      
iter:  15  01:41:39  -5.89  -4.31  -358.548694    2      1      
iter:  16  01:46:25  -6.18  -4.25  -358.549099    2      1      
iter:  17  01:51:12  -6.39  -4.37  -358.548815    2      1      
iter:  18  01:56:03  -6.66  -4.70  -358.548887    2      1      
iter:  19  02:00:50  -7.15  -4.79  -358.548911    2      1      
iter:  20  02:05:37  -7.13  -4.73  -358.548560    2      1      
iter:  21  02:10:24  -7.24  -4.30  -358.548903    2      1      
iter:  22  02:15:10  -7.48  -4.87  -358.548944    2      1      

Converged after 22 iterations.

Dipole moment: (-56.836942, -54.935862, 1.328056) |e|*Ang

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

Kinetic:        +63.445376
Potential:     -268.070827
External:        +0.000000
XC:            -174.891108
Entropy (-ST):   -2.213487
Local:          +22.074358
--------------------------
Free energy:   -359.655688
Extrapolated:  -358.548944

Fermi level: -5.74316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80032    0.14203
  0   345     -5.78670    0.13493
  0   346     -5.77275    0.12743
  0   347     -5.71420    0.09513

  1   344     -5.75753    0.23815
  1   345     -5.72985    0.20745
  1   346     -5.72776    0.20514
  1   347     -5.71561    0.19180



Forces in eV/Ang:
  0 O    -0.00015   -0.02172    0.87945
  1 Pd    0.00020   -0.00012   -0.13585
  2 Pd   -0.00008    0.03841    0.34215
  3 O    -1.44095   -0.00127   -0.73522
  4 O     1.44114   -0.00133   -0.73531
  5 O    -0.00034   -0.05705   -1.18038
  6 O     0.00047    0.00136    1.10430
  7 Pd   -0.00424   -0.02829    0.24367
  8 Pd   -0.00269    0.15283    0.70486
  9 O    -1.18751   -0.00087    0.09474
 10 O     1.18820    0.00014    0.09458
 11 O    -0.00689    0.02090   -0.35622
 12 O     0.00039   -0.17948   -0.03189
 13 Pd   -0.00539    0.02043   -0.22196
 14 Pd   -0.00206   -0.02067   -0.03117
 15 O    -0.01558    0.00494    0.00909
 16 O     0.00083    0.00801    0.02548
 17 O    -0.01620   -0.00403   -0.20266
 18 O     0.02570   -0.00591    0.02220
 19 Pd    0.00353   -0.01701   -0.04454
 20 Ir   -0.02093   -0.27590   -1.42569
 21 O    -0.21902    0.26071    0.39220
 22 O     0.21192    0.26660    0.39396
 23 O    -0.00575    0.02784    0.14994
 24 O     0.00006    0.00100    0.86104
 25 Pd    0.00131   -0.02529   -0.13972
 26 Pd    0.00007   -0.00205    0.35143
 27 O    -1.44822    0.01611   -0.73448
 28 O     1.44853    0.01588   -0.73440
 29 O    -0.00223    0.02884   -1.19201
 30 O     0.00029   -0.00479    1.14242
 31 Pd   -0.00347   -0.00313    0.23002
 32 Pd   -0.00883   -0.08898    0.46042
 33 O    -1.19776   -0.00998    0.07496
 34 O     1.20025   -0.00673    0.07510
 35 O    -0.00218   -0.02708   -0.35584
 36 O    -0.00091    0.08116    0.22352
 37 Pd    0.00499    0.11542   -0.11996
 38 Pd    0.00255    0.00156    0.00575
 39 O     0.02738    0.00495    0.01796
 40 O    -0.03392    0.00451    0.01839
 41 O    -0.02391   -0.07967   -0.31480
 42 O    -0.00266    0.02744    0.03507
 43 Pd    0.00386   -0.00010   -0.27966
 44 Pd   -0.00904    0.05176   -1.26475
 45 O    -0.25295    0.09128    0.73346
 46 O     0.25651    0.10333    0.68136
 47 O    -0.00739   -0.00446    0.21988
 48 O    -0.00054    0.01616    0.87951
 49 Pd    0.00088    0.03604   -0.13122
 50 Pd   -0.00027   -0.03745    0.34730
 51 O    -1.44998   -0.01422   -0.73741
 52 O     1.45025   -0.01402   -0.73739
 53 O     0.00016    0.00332   -1.21334
 54 O     0.00097    0.01027    1.09503
 55 Pd   -0.00380    0.01172    0.26214
 56 Pd   -0.00188    0.00649    0.50971
 57 O    -1.19405    0.01729    0.08898
 58 O     1.19603    0.01264    0.09020
 59 O    -0.00781    0.05207   -0.34450
 60 O     0.00466    0.07131   -0.14660
 61 Pd    0.01207   -0.01054   -0.16056
 62 Pd   -0.00420    0.00663   -0.01222
 63 O     0.00461   -0.00949    0.00554
 64 O    -0.00966   -0.00993    0.00897
 65 O    -0.00293   -0.03298   -0.01578
 66 O    -0.00063    0.00678   -0.01186
 67 Pd    0.00016   -0.02290   -0.18487
 68 Pd    0.00585    0.06880   -0.13343
 69 O    -0.14251   -0.38830    0.54899
 70 O     0.13610   -0.38680    0.55818
 71 O    -0.00033    0.01397    0.11266
 72 N     0.19700    0.03023    0.46943
 73 N    -0.14260    0.12166   -0.39292
 74 O     0.08705    0.12370    0.10797
 75 O    -0.12267   -0.11567   -0.00908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.089446    3.358182   23.926203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.319149    1.337682   25.295295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137392    1.785701   26.335976    ( 0.0000,  0.0000,  0.0000)
  75 O      3.113521    4.125105   24.772045    ( 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  03:27:26  -3.59   +inf  -358.574972    3      1      
iter:   2  03:32:12  -3.68  -2.95  -358.915767    3      1      
iter:   3  03:36:59  -3.98  -2.21  -358.587761    3      1      
iter:   4  03:41:45  -4.21  -2.90  -358.573830    3      1      
iter:   5  03:46:32  -4.52  -2.85  -358.564646    3      1      
iter:   6  03:51:19  -5.20  -3.30  -358.555174    3      1      
iter:   7  03:56:05  -5.85  -3.81  -358.555348    2      1      
iter:   8  04:00:52  -5.96  -3.98  -358.554759    2      1      
iter:   9  04:05:38  -6.38  -3.84  -358.554774    2      1      
iter:  10  04:10:24  -6.00  -4.14  -358.555071    2      1      
iter:  11  04:15:10  -5.58  -4.10  -358.554063    2      1      
iter:  12  04:19:57  -6.04  -4.40  -358.554751    2      1      
iter:  13  04:24:43  -6.30  -4.35  -358.554505    2      1      
iter:  14  04:29:30  -6.70  -4.60  -358.554385    2      1      
iter:  15  04:34:16  -6.83  -4.64  -358.554311    2      1      
iter:  16  04:39:03  -7.00  -4.72  -358.554610    2      1      
iter:  17  04:43:49  -7.23  -4.56  -358.554467    2      1      
iter:  18  04:48:35  -7.57  -5.06  -358.554453    2      1      

Converged after 18 iterations.

Dipole moment: (-56.837265, -54.922972, 1.318592) |e|*Ang

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

Kinetic:        +63.609217
Potential:     -268.195398
External:        +0.000000
XC:            -174.942504
Entropy (-ST):   -2.212802
Local:          +22.080634
--------------------------
Free energy:   -359.660854
Extrapolated:  -358.554453

Fermi level: -5.75086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.80807    0.14205
  0   345     -5.79542    0.13546
  0   346     -5.78038    0.12739
  0   347     -5.72171    0.09503

  1   344     -5.76512    0.23804
  1   345     -5.73757    0.20748
  1   346     -5.73577    0.20548
  1   347     -5.72338    0.19188



Forces in eV/Ang:
  0 O    -0.00015   -0.02176    0.87957
  1 Pd    0.00019   -0.00027   -0.13558
  2 Pd   -0.00008    0.03832    0.34285
  3 O    -1.44089   -0.00137   -0.73514
  4 O     1.44107   -0.00143   -0.73524
  5 O    -0.00034   -0.05704   -1.18079
  6 O     0.00046    0.00126    1.10605
  7 Pd   -0.00425   -0.02847    0.24463
  8 Pd   -0.00268    0.15248    0.70595
  9 O    -1.18757   -0.00105    0.09484
 10 O     1.18826   -0.00005    0.09469
 11 O    -0.00690    0.02076   -0.35613
 12 O     0.00037   -0.18038   -0.03168
 13 Pd   -0.00529    0.02030   -0.22191
 14 Pd   -0.00209   -0.02077   -0.03092
 15 O    -0.01581    0.00473    0.00916
 16 O     0.00106    0.00781    0.02550
 17 O    -0.01583   -0.00457   -0.20220
 18 O     0.02576   -0.00582    0.02206
 19 Pd    0.00364   -0.01754   -0.04493
 20 Ir   -0.02140   -0.27450   -1.42336
 21 O    -0.21902    0.26040    0.39112
 22 O     0.21196    0.26647    0.39287
 23 O    -0.00524    0.03013    0.15024
 24 O     0.00006    0.00104    0.86111
 25 Pd    0.00131   -0.02532   -0.13951
 26 Pd    0.00007   -0.00192    0.35218
 27 O    -1.44814    0.01613   -0.73447
 28 O     1.44845    0.01590   -0.73438
 29 O    -0.00222    0.02887   -1.19217
 30 O     0.00029   -0.00465    1.14420
 31 Pd   -0.00347   -0.00303    0.23097
 32 Pd   -0.00882   -0.08872    0.46128
 33 O    -1.19785   -0.00989    0.07511
 34 O     1.20033   -0.00664    0.07527
 35 O    -0.00219   -0.02688   -0.35581
 36 O    -0.00098    0.08116    0.22452
 37 Pd    0.00495    0.11625   -0.12018
 38 Pd    0.00253    0.00181    0.00579
 39 O     0.02725    0.00506    0.01805
 40 O    -0.03378    0.00463    0.01838
 41 O    -0.02366   -0.08092   -0.31517
 42 O    -0.00261    0.02746    0.03503
 43 Pd    0.00388   -0.00016   -0.27895
 44 Pd   -0.00806    0.05536   -1.27396
 45 O    -0.25474    0.09307    0.73779
 46 O     0.25891    0.10610    0.69040
 47 O    -0.00696   -0.00482    0.22221
 48 O    -0.00054    0.01616    0.87964
 49 Pd    0.00087    0.03622   -0.13087
 50 Pd   -0.00027   -0.03747    0.34810
 51 O    -1.44993   -0.01414   -0.73732
 52 O     1.45020   -0.01394   -0.73731
 53 O     0.00018    0.00330   -1.21371
 54 O     0.00097    0.01023    1.09662
 55 Pd   -0.00380    0.01181    0.26319
 56 Pd   -0.00187    0.00647    0.51078
 57 O    -1.19417    0.01739    0.08923
 58 O     1.19615    0.01275    0.09045
 59 O    -0.00781    0.05200   -0.34436
 60 O     0.00461    0.07193   -0.14621
 61 Pd    0.01199   -0.01078   -0.16089
 62 Pd   -0.00416    0.00645   -0.01221
 63 O     0.00443   -0.00935    0.00566
 64 O    -0.00947   -0.00979    0.00901
 65 O    -0.00307   -0.03283   -0.01473
 66 O    -0.00059    0.00668   -0.01169
 67 Pd    0.00006   -0.02283   -0.18440
 68 Pd    0.00588    0.06908   -0.13369
 69 O    -0.14320   -0.38966    0.55040
 70 O     0.13666   -0.38838    0.55986
 71 O    -0.00035    0.01248    0.11189
 72 N     0.16989   -0.23874    0.11631
 73 N    -0.19102    0.22700   -0.14142
 74 O     0.12605   -0.00052   -0.12537
 75 O    -0.10840    0.15593    0.29850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.092976    3.353047   23.929764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.315817    1.341545   25.292049    ( 0.0000,  0.0000,  0.0000)
  74 O      3.139021    1.787894   26.334547    ( 0.0000,  0.0000,  0.0000)
  75 O      3.111544    4.124953   24.773409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:35  -3.62   +inf  -358.589913    3      1      
iter:   2  05:59:21  -3.08  -2.68  -361.383441    3      1      
iter:   3  06:04:07  -3.37  -1.84  -358.586290    3      1      
iter:   4  06:08:53  -4.28  -2.91  -358.584760    3      1      
iter:   5  06:13:39  -4.66  -2.90  -358.565778    3      1      
iter:   6  06:18:26  -5.04  -3.59  -358.559913    3      1      
iter:   7  06:23:12  -5.65  -3.73  -358.561607    3      1      
iter:   8  06:27:58  -5.87  -4.05  -358.560595    2      1      
iter:   9  06:32:44  -6.13  -4.33  -358.560319    2      1      
iter:  10  06:37:30  -6.38  -4.26  -358.560645    2      1      
iter:  11  06:42:15  -6.29  -4.04  -358.560140    2      1      
iter:  12  06:47:01  -6.28  -3.86  -358.561564    2      1      
iter:  13  06:51:46  -6.53  -3.94  -358.560215    2      1      
iter:  14  06:56:31  -6.87  -4.64  -358.560155    2      1      
iter:  15  07:01:17  -7.16  -4.66  -358.560213    2      1      
iter:  16  07:06:03  -7.34  -4.84  -358.560262    2      1      
iter:  17  07:10:47  -7.42  -4.93  -358.560199    2      1      

Converged after 17 iterations.

Dipole moment: (-56.836663, -54.917603, 1.309745) |e|*Ang

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

Kinetic:        +63.459321
Potential:     -268.073262
External:        +0.000000
XC:            -174.912739
Entropy (-ST):   -2.211910
Local:          +22.072438
--------------------------
Free energy:   -359.666154
Extrapolated:  -358.560199

Fermi level: -5.75818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.81542    0.14207
  0   345     -5.80391    0.13608
  0   346     -5.78767    0.12737
  0   347     -5.72901    0.09502

  1   344     -5.77239    0.23799
  1   345     -5.74484    0.20742
  1   346     -5.74328    0.20570
  1   347     -5.73069    0.19187



Forces in eV/Ang:
  0 O    -0.00015   -0.02169    0.87966
  1 Pd    0.00019   -0.00021   -0.13513
  2 Pd   -0.00008    0.03839    0.34249
  3 O    -1.44070   -0.00129   -0.73485
  4 O     1.44088   -0.00135   -0.73495
  5 O    -0.00033   -0.05696   -1.18063
  6 O     0.00046    0.00135    1.10530
  7 Pd   -0.00426   -0.02828    0.24428
  8 Pd   -0.00267    0.15244    0.70586
  9 O    -1.18758   -0.00090    0.09479
 10 O     1.18828    0.00011    0.09464
 11 O    -0.00690    0.02087   -0.35634
 12 O     0.00037   -0.18075   -0.03227
 13 Pd   -0.00519    0.02057   -0.22261
 14 Pd   -0.00208   -0.02074   -0.03106
 15 O    -0.01581    0.00490    0.00916
 16 O     0.00107    0.00800    0.02549
 17 O    -0.01567   -0.00502   -0.20069
 18 O     0.02581   -0.00581    0.02192
 19 Pd    0.00358   -0.01746   -0.04491
 20 Ir   -0.02127   -0.27284   -1.42877
 21 O    -0.21891    0.26046    0.39025
 22 O     0.21188    0.26676    0.39168
 23 O    -0.00515    0.02898    0.14824
 24 O     0.00006    0.00098    0.86118
 25 Pd    0.00130   -0.02536   -0.13901
 26 Pd    0.00007   -0.00201    0.35183
 27 O    -1.44797    0.01610   -0.73415
 28 O     1.44828    0.01587   -0.73406
 29 O    -0.00221    0.02880   -1.19192
 30 O     0.00029   -0.00481    1.14339
 31 Pd   -0.00347   -0.00311    0.23062
 32 Pd   -0.00880   -0.08886    0.46098
 33 O    -1.19789   -0.00997    0.07510
 34 O     1.20037   -0.00672    0.07527
 35 O    -0.00220   -0.02709   -0.35612
 36 O    -0.00104    0.08113    0.22432
 37 Pd    0.00492    0.11635   -0.12101
 38 Pd    0.00251    0.00157    0.00563
 39 O     0.02743    0.00498    0.01816
 40 O    -0.03396    0.00457    0.01843
 41 O    -0.02353   -0.08205   -0.31207
 42 O    -0.00262    0.02744    0.03494
 43 Pd    0.00361   -0.00043   -0.27983
 44 Pd   -0.00712    0.05837   -1.27355
 45 O    -0.25439    0.09254    0.73328
 46 O     0.25895    0.10648    0.68885
 47 O    -0.00697   -0.00391    0.21970
 48 O    -0.00054    0.01616    0.87968
 49 Pd    0.00086    0.03617   -0.13044
 50 Pd   -0.00027   -0.03746    0.34768
 51 O    -1.44975   -0.01419   -0.73707
 52 O     1.45002   -0.01400   -0.73706
 53 O     0.00019    0.00333   -1.21360
 54 O     0.00096    0.01031    1.09594
 55 Pd   -0.00381    0.01171    0.26281
 56 Pd   -0.00185    0.00660    0.51061
 57 O    -1.19420    0.01730    0.08917
 58 O     1.19618    0.01266    0.09039
 59 O    -0.00780    0.05210   -0.34464
 60 O     0.00458    0.07210   -0.14679
 61 Pd    0.01196   -0.01056   -0.16165
 62 Pd   -0.00410    0.00662   -0.01233
 63 O     0.00456   -0.00941    0.00578
 64 O    -0.00960   -0.00987    0.00914
 65 O    -0.00313   -0.03268   -0.01419
 66 O    -0.00067    0.00685   -0.01195
 67 Pd   -0.00011   -0.02284   -0.18494
 68 Pd    0.00594    0.06878   -0.13394
 69 O    -0.14308   -0.38935    0.54957
 70 O     0.13650   -0.38814    0.55908
 71 O    -0.00042    0.01296    0.11077
 72 N     0.15028   -0.11156    0.19988
 73 N    -0.17694    0.22371   -0.13086
 74 O     0.12724   -0.01465   -0.13915
 75 O    -0.11183    0.06210    0.18641

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.096779    3.347159   23.933275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.311923    1.346396   25.289277    ( 0.0000,  0.0000,  0.0000)
  74 O      3.141081    1.789888   26.331856    ( 0.0000,  0.0000,  0.0000)
  75 O      3.109259    4.125003   24.775178    ( 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  07:46:13  -3.50   +inf  -358.586248    3      1      
iter:   2  07:51:00  -3.41  -2.87  -359.694858    3      1      
iter:   3  07:55:46  -3.72  -2.02  -358.568207    3      1      
iter:   4  08:00:33  -4.07  -3.08  -358.588310    3      1      
iter:   5  08:05:21  -4.70  -2.94  -358.569593    3      1      
iter:   6  08:10:08  -5.22  -3.56  -358.566036    2      1      
iter:   7  08:14:55  -5.73  -3.88  -358.567124    3      1      
iter:   8  08:19:41  -5.80  -4.25  -358.566351    2      1      
iter:   9  08:24:27  -5.76  -4.30  -358.566226    2      1      
iter:  10  08:29:14  -5.83  -4.30  -358.566258    2      1      
iter:  11  08:34:00  -6.45  -4.17  -358.566935    2      1      
iter:  12  08:38:47  -6.45  -3.95  -358.566056    2      1      
iter:  13  08:43:34  -6.59  -4.46  -358.566371    2      1      
iter:  14  08:48:20  -6.94  -4.57  -358.566458    2      1      
iter:  15  08:53:07  -6.93  -4.66  -358.566227    2      1      
iter:  16  08:57:54  -6.99  -4.77  -358.566375    2      1      
iter:  17  09:02:40  -7.21  -4.89  -358.566390    2      1      
iter:  18  09:07:27  -7.84  -4.73  -358.566235    1      1      

Converged after 18 iterations.

Dipole moment: (-56.836071, -54.916558, 1.307927) |e|*Ang

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

Kinetic:        +63.402695
Potential:     -268.022245
External:        +0.000000
XC:            -174.916283
Entropy (-ST):   -2.210907
Local:          +22.075052
--------------------------
Free energy:   -359.671688
Extrapolated:  -358.566235

Fermi level: -5.76017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.81735    0.14204
  0   345     -5.80725    0.13679
  0   346     -5.78967    0.12738
  0   347     -5.73114    0.09510

  1   344     -5.77446    0.23807
  1   345     -5.74672    0.20730
  1   346     -5.74541    0.20585
  1   347     -5.73251    0.19169



Forces in eV/Ang:
  0 O    -0.00014   -0.02166    0.87997
  1 Pd    0.00018   -0.00007   -0.13564
  2 Pd   -0.00008    0.03841    0.34217
  3 O    -1.44111   -0.00119   -0.73475
  4 O     1.44129   -0.00125   -0.73485
  5 O    -0.00034   -0.05692   -1.18043
  6 O     0.00046    0.00135    1.10168
  7 Pd   -0.00426   -0.02812    0.24325
  8 Pd   -0.00266    0.15231    0.70523
  9 O    -1.18770   -0.00077    0.09455
 10 O     1.18840    0.00023    0.09441
 11 O    -0.00689    0.02093   -0.35654
 12 O     0.00037   -0.18123   -0.03261
 13 Pd   -0.00508    0.02093   -0.22326
 14 Pd   -0.00210   -0.02079   -0.03137
 15 O    -0.01576    0.00502    0.00902
 16 O     0.00102    0.00813    0.02538
 17 O    -0.01549   -0.00578   -0.19982
 18 O     0.02576   -0.00567    0.02223
 19 Pd    0.00351   -0.01740   -0.04425
 20 Ir   -0.02112   -0.26965   -1.42847
 21 O    -0.21884    0.26066    0.39011
 22 O     0.21184    0.26716    0.39125
 23 O    -0.00507    0.02827    0.14877
 24 O     0.00006    0.00092    0.86140
 25 Pd    0.00129   -0.02553   -0.13951
 26 Pd    0.00007   -0.00213    0.35148
 27 O    -1.44840    0.01601   -0.73404
 28 O     1.44871    0.01579   -0.73396
 29 O    -0.00220    0.02878   -1.19157
 30 O     0.00029   -0.00491    1.13999
 31 Pd   -0.00346   -0.00322    0.22964
 32 Pd   -0.00878   -0.08896    0.46030
 33 O    -1.19804   -0.01007    0.07488
 34 O     1.20050   -0.00682    0.07505
 35 O    -0.00219   -0.02721   -0.35624
 36 O    -0.00110    0.08140    0.22438
 37 Pd    0.00488    0.11623   -0.12197
 38 Pd    0.00249    0.00134    0.00531
 39 O     0.02764    0.00493    0.01803
 40 O    -0.03415    0.00453    0.01826
 41 O    -0.02347   -0.08282   -0.31015
 42 O    -0.00269    0.02722    0.03538
 43 Pd    0.00329   -0.00017   -0.27902
 44 Pd   -0.00604    0.06070   -1.27788
 45 O    -0.25396    0.09182    0.72980
 46 O     0.25888    0.10670    0.68809
 47 O    -0.00704   -0.00330    0.21777
 48 O    -0.00054    0.01619    0.87990
 49 Pd    0.00086    0.03620   -0.13101
 50 Pd   -0.00027   -0.03735    0.34730
 51 O    -1.45012   -0.01421   -0.73703
 52 O     1.45040   -0.01401   -0.73701
 53 O     0.00020    0.00335   -1.21335
 54 O     0.00096    0.01041    1.09263
 55 Pd   -0.00381    0.01166    0.26176
 56 Pd   -0.00184    0.00677    0.50994
 57 O    -1.19428    0.01729    0.08896
 58 O     1.19626    0.01265    0.09019
 59 O    -0.00778    0.05216   -0.34483
 60 O     0.00456    0.07212   -0.14701
 61 Pd    0.01193   -0.01021   -0.16274
 62 Pd   -0.00408    0.00686   -0.01253
 63 O     0.00464   -0.00942    0.00569
 64 O    -0.00967   -0.00990    0.00907
 65 O    -0.00312   -0.03274   -0.01471
 66 O    -0.00082    0.00704   -0.01165
 67 Pd   -0.00034   -0.02344   -0.18450
 68 Pd    0.00595    0.06881   -0.13390
 69 O    -0.14308   -0.38915    0.55047
 70 O     0.13647   -0.38797    0.55996
 71 O    -0.00045    0.01352    0.11079
 72 N     0.17489    0.00279    0.38147
 73 N    -0.13785    0.14071   -0.29353
 74 O     0.09897    0.05195    0.03264
 75 O    -0.11064   -0.08792    0.01731

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.100931    3.342394   23.938750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308278    1.350610   25.284713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.142984    1.792510   26.330782    ( 0.0000,  0.0000,  0.0000)
  75 O      3.106877    4.123618   24.775432    ( 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  09:29:10  -3.50   +inf  -358.637218    3      1      
iter:   2  09:33:58  -2.99  -2.66  -361.804894    3      1      
iter:   3  09:38:44  -3.50  -1.75  -358.622077    4      1      
iter:   4  09:43:30  -3.83  -2.61  -358.581058    3      1      
iter:   5  09:48:16  -4.33  -3.35  -358.575579    3      1      
iter:   6  09:53:02  -5.11  -3.27  -358.572851    3      1      
iter:   7  09:57:49  -5.44  -3.63  -358.573951    2      1      
iter:   8  10:02:35  -5.88  -4.22  -358.573328    2      1      
iter:   9  10:07:21  -6.09  -4.12  -358.573453    2      1      
iter:  10  10:12:07  -5.90  -4.15  -358.573426    3      1      
iter:  11  10:16:53  -5.95  -4.36  -358.573172    2      1      
iter:  12  10:21:39  -6.37  -4.54  -358.573025    2      1      
iter:  13  10:26:26  -6.72  -4.30  -358.573320    2      1      
iter:  14  10:31:12  -7.15  -4.70  -358.573176    2      1      
iter:  15  10:35:58  -7.31  -4.91  -358.573133    2      1      
iter:  16  10:40:45  -7.58  -4.91  -358.573329    2      1      

Converged after 16 iterations.

Dipole moment: (-56.835888, -54.905859, 1.297037) |e|*Ang

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

Kinetic:        +63.399446
Potential:     -268.009906
External:        +0.000000
XC:            -174.932728
Entropy (-ST):   -2.209607
Local:          +22.074663
--------------------------
Free energy:   -359.678132
Extrapolated:  -358.573329

Fermi level: -5.76913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.82644    0.14211
  0   345     -5.81713    0.13728
  0   346     -5.79865    0.12739
  0   347     -5.74014    0.09512

  1   344     -5.78356    0.23824
  1   345     -5.75572    0.20735
  1   346     -5.75468    0.20620
  1   347     -5.74152    0.19174



Forces in eV/Ang:
  0 O    -0.00014   -0.02164    0.87968
  1 Pd    0.00017   -0.00003   -0.13587
  2 Pd   -0.00008    0.03840    0.34201
  3 O    -1.44099   -0.00115   -0.73503
  4 O     1.44118   -0.00121   -0.73513
  5 O    -0.00033   -0.05688   -1.18105
  6 O     0.00047    0.00135    1.10370
  7 Pd   -0.00427   -0.02803    0.24405
  8 Pd   -0.00265    0.15210    0.70603
  9 O    -1.18758   -0.00073    0.09460
 10 O     1.18828    0.00027    0.09446
 11 O    -0.00692    0.02091   -0.35559
 12 O     0.00037   -0.18206   -0.03220
 13 Pd   -0.00498    0.02138   -0.22203
 14 Pd   -0.00210   -0.02085   -0.02980
 15 O    -0.01588    0.00509    0.00929
 16 O     0.00113    0.00822    0.02568
 17 O    -0.01512   -0.00665   -0.19661
 18 O     0.02591   -0.00569    0.02264
 19 Pd    0.00362   -0.01773   -0.04275
 20 Ir   -0.02136   -0.26680   -1.42633
 21 O    -0.21949    0.26044    0.39100
 22 O     0.21248    0.26718    0.39230
 23 O    -0.00466    0.02937    0.14816
 24 O     0.00006    0.00088    0.86109
 25 Pd    0.00129   -0.02563   -0.13972
 26 Pd    0.00007   -0.00219    0.35130
 27 O    -1.44829    0.01597   -0.73435
 28 O     1.44860    0.01574   -0.73426
 29 O    -0.00221    0.02875   -1.19213
 30 O     0.00030   -0.00498    1.14206
 31 Pd   -0.00345   -0.00332    0.23037
 32 Pd   -0.00876   -0.08899    0.46082
 33 O    -1.19797   -0.01014    0.07493
 34 O     1.20043   -0.00690    0.07510
 35 O    -0.00219   -0.02728   -0.35546
 36 O    -0.00113    0.08162    0.22559
 37 Pd    0.00485    0.11645   -0.12074
 38 Pd    0.00247    0.00124    0.00693
 39 O     0.02773    0.00487    0.01825
 40 O    -0.03425    0.00450    0.01845
 41 O    -0.02329   -0.08418   -0.30638
 42 O    -0.00267    0.02748    0.03590
 43 Pd    0.00306   -0.00004   -0.27708
 44 Pd   -0.00489    0.06415   -1.28347
 45 O    -0.25574    0.09323    0.73247
 46 O     0.26139    0.10909    0.69567
 47 O    -0.00694   -0.00347    0.21711
 48 O    -0.00054    0.01622    0.87961
 49 Pd    0.00085    0.03624   -0.13125
 50 Pd   -0.00027   -0.03729    0.34710
 51 O    -1.44999   -0.01420   -0.73737
 52 O     1.45026   -0.01401   -0.73736
 53 O     0.00021    0.00338   -1.21408
 54 O     0.00096    0.01046    1.09472
 55 Pd   -0.00381    0.01168    0.26251
 56 Pd   -0.00182    0.00691    0.51075
 57 O    -1.19421    0.01732    0.08898
 58 O     1.19618    0.01268    0.09022
 59 O    -0.00782    0.05226   -0.34385
 60 O     0.00453    0.07242   -0.14667
 61 Pd    0.01187   -0.01033   -0.16143
 62 Pd   -0.00400    0.00700   -0.01101
 63 O     0.00472   -0.00940    0.00589
 64 O    -0.00974   -0.00990    0.00930
 65 O    -0.00322   -0.03255   -0.01133
 66 O    -0.00066    0.00688   -0.01121
 67 Pd   -0.00049   -0.02384   -0.18362
 68 Pd    0.00598    0.06883   -0.13261
 69 O    -0.14405   -0.39038    0.55005
 70 O     0.13734   -0.38928    0.55981
 71 O    -0.00048    0.01307    0.10982
 72 N     0.18618   -0.12402    0.26313
 73 N    -0.18502    0.22021   -0.12755
 74 O     0.12788   -0.01069   -0.11073
 75 O    -0.10544    0.00396    0.12881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.105413    3.336557   23.943671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.304126    1.355517   25.281167    ( 0.0000,  0.0000,  0.0000)
  74 O      3.145190    1.794679   26.328784    ( 0.0000,  0.0000,  0.0000)
  75 O      3.104473    4.122846   24.776575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:40  -3.46   +inf  -358.591933    3      1      
iter:   2  11:45:28  -3.30  -2.81  -360.058585    4      1      
iter:   3  11:50:16  -3.60  -1.97  -358.608456    3      1      
iter:   4  11:55:03  -4.24  -2.87  -358.591530    3      1      
iter:   5  11:59:50  -4.76  -3.15  -358.582507    2      1      
iter:   6  12:04:36  -5.04  -3.93  -358.580279    3      1      
iter:   7  12:09:23  -5.62  -3.90  -358.581351    2      1      
iter:   8  12:14:10  -5.74  -4.17  -358.580325    2      1      
iter:   9  12:18:56  -5.80  -4.17  -358.580257    2      1      
iter:  10  12:23:44  -5.96  -4.47  -358.580220    2      1      
iter:  11  12:28:32  -6.23  -4.35  -358.580288    2      1      
iter:  12  12:33:20  -6.64  -4.57  -358.580306    2      1      
iter:  13  12:38:07  -7.04  -4.56  -358.580128    2      1      
iter:  14  12:42:53  -7.21  -4.59  -358.580473    2      1      
iter:  15  12:47:42  -7.29  -4.66  -358.580333    2      1      
iter:  16  12:52:28  -7.27  -4.89  -358.580340    2      1      
iter:  17  12:57:15  -7.66  -4.87  -358.580384    2      1      

Converged after 17 iterations.

Dipole moment: (-56.835409, -54.900657, 1.291414) |e|*Ang

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

Kinetic:        +63.436316
Potential:     -268.031970
External:        +0.000000
XC:            -174.954402
Entropy (-ST):   -2.208602
Local:          +22.073974
--------------------------
Free energy:   -359.684685
Extrapolated:  -358.580384

Fermi level: -5.77367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.83107    0.14215
  0   345     -5.82285    0.13790
  0   346     -5.80317    0.12738
  0   347     -5.74463    0.09509

  1   344     -5.78807    0.23820
  1   345     -5.76026    0.20734
  1   346     -5.75945    0.20645
  1   347     -5.74607    0.19175



Forces in eV/Ang:
  0 O    -0.00014   -0.02162    0.87985
  1 Pd    0.00016   -0.00028   -0.13551
  2 Pd   -0.00008    0.03840    0.34205
  3 O    -1.44092   -0.00130   -0.73480
  4 O     1.44110   -0.00136   -0.73491
  5 O    -0.00033   -0.05683   -1.18095
  6 O     0.00047    0.00133    1.10414
  7 Pd   -0.00428   -0.02827    0.24382
  8 Pd   -0.00264    0.15188    0.70608
  9 O    -1.18755   -0.00097    0.09453
 10 O     1.18825    0.00003    0.09439
 11 O    -0.00693    0.02092   -0.35629
 12 O     0.00038   -0.18252   -0.03310
 13 Pd   -0.00487    0.02131   -0.22323
 14 Pd   -0.00209   -0.02091   -0.03023
 15 O    -0.01584    0.00485    0.00922
 16 O     0.00111    0.00798    0.02562
 17 O    -0.01489   -0.00735   -0.19683
 18 O     0.02604   -0.00573    0.02170
 19 Pd    0.00361   -0.01823   -0.04222
 20 Ir   -0.02120   -0.26468   -1.42641
 21 O    -0.21950    0.26015    0.39107
 22 O     0.21252    0.26712    0.39203
 23 O    -0.00452    0.02893    0.14841
 24 O     0.00006    0.00094    0.86136
 25 Pd    0.00128   -0.02547   -0.13936
 26 Pd    0.00007   -0.00200    0.35146
 27 O    -1.44823    0.01611   -0.73413
 28 O     1.44853    0.01589   -0.73404
 29 O    -0.00220    0.02879   -1.19200
 30 O     0.00029   -0.00475    1.14218
 31 Pd   -0.00345   -0.00308    0.23016
 32 Pd   -0.00873   -0.08862    0.46062
 33 O    -1.19797   -0.00992    0.07490
 34 O     1.20041   -0.00669    0.07508
 35 O    -0.00221   -0.02703   -0.35618
 36 O    -0.00121    0.08198    0.22518
 37 Pd    0.00478    0.11703   -0.12213
 38 Pd    0.00245    0.00152    0.00644
 39 O     0.02791    0.00508    0.01826
 40 O    -0.03441    0.00473    0.01841
 41 O    -0.02314   -0.08517   -0.30478
 42 O    -0.00266    0.02760    0.03516
 43 Pd    0.00276   -0.00006   -0.27710
 44 Pd   -0.00373    0.06841   -1.28887
 45 O    -0.25535    0.09328    0.72981
 46 O     0.26143    0.11021    0.69634
 47 O    -0.00689   -0.00296    0.21568
 48 O    -0.00054    0.01613    0.87989
 49 Pd    0.00084    0.03632   -0.13079
 50 Pd   -0.00027   -0.03747    0.34726
 51 O    -1.44996   -0.01419   -0.73707
 52 O     1.45024   -0.01400   -0.73706
 53 O     0.00023    0.00331   -1.21408
 54 O     0.00097    0.01024    1.09482
 55 Pd   -0.00381    0.01169    0.26229
 56 Pd   -0.00180    0.00669    0.51064
 57 O    -1.19423    0.01737    0.08892
 58 O     1.19620    0.01273    0.09016
 59 O    -0.00783    0.05199   -0.34457
 60 O     0.00449    0.07232   -0.14759
 61 Pd    0.01182   -0.01009   -0.16276
 62 Pd   -0.00394    0.00672   -0.01145
 63 O     0.00476   -0.00933    0.00590
 64 O    -0.00976   -0.00984    0.00932
 65 O    -0.00333   -0.03264   -0.01127
 66 O    -0.00060    0.00692   -0.01206
 67 Pd   -0.00070   -0.02369   -0.18456
 68 Pd    0.00601    0.06841   -0.13314
 69 O    -0.14442   -0.39051    0.54915
 70 O     0.13766   -0.38943    0.55889
 71 O    -0.00052    0.01348    0.10912
 72 N     0.12632   -0.02797    0.27838
 73 N    -0.19244    0.20110   -0.17951
 74 O     0.12199    0.01348   -0.06161
 75 O    -0.09601   -0.03276    0.08894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.109195    3.331327   23.948238    ( 0.0000,  0.0000,  0.0000)
  73 N      3.299744    1.360479   25.277626    ( 0.0000,  0.0000,  0.0000)
  74 O      3.147376    1.797004   26.326849    ( 0.0000,  0.0000,  0.0000)
  75 O      3.102200    4.121826   24.777418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:33:33  -3.51   +inf  -358.602692    3      1      
iter:   2  13:38:20  -3.23  -2.77  -360.487363    3      1      
iter:   3  13:43:06  -3.56  -1.91  -358.602931    3      1      
iter:   4  13:47:53  -4.34  -3.10  -358.596618    3      1      
iter:   5  13:52:40  -4.75  -3.17  -358.589284    3      1      
iter:   6  13:57:27  -5.08  -3.85  -358.586938    3      1      
iter:   7  14:02:14  -5.62  -4.03  -358.587279    2      1      
iter:   8  14:07:00  -5.70  -4.22  -358.586432    2      1      
iter:   9  14:11:45  -5.80  -4.23  -358.586401    2      1      
iter:  10  14:16:32  -5.93  -4.48  -358.586639    2      1      
iter:  11  14:21:18  -6.42  -4.12  -358.586522    2      1      
iter:  12  14:26:05  -6.60  -4.12  -358.586282    2      1      
iter:  13  14:30:52  -6.90  -4.76  -358.586453    2      1      
iter:  14  14:35:38  -7.22  -4.79  -358.586281    2      1      
iter:  15  14:40:25  -7.37  -4.81  -358.586516    2      1      
iter:  16  14:45:11  -7.56  -4.65  -358.586376    2      1      

Converged after 16 iterations.

Dipole moment: (-56.835050, -54.894782, 1.286545) |e|*Ang

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

Kinetic:        +63.507960
Potential:     -268.079423
External:        +0.000000
XC:            -174.984696
Entropy (-ST):   -2.207856
Local:          +22.073711
--------------------------
Free energy:   -359.690304
Extrapolated:  -358.586376

Fermi level: -5.77757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.83516    0.14225
  0   345     -5.82792    0.13851
  0   346     -5.80698    0.12733
  0   347     -5.74839    0.09502

  1   344     -5.79179    0.23800
  1   345     -5.76416    0.20735
  1   346     -5.76353    0.20665
  1   347     -5.75002    0.19180



Forces in eV/Ang:
  0 O    -0.00013   -0.02156    0.88019
  1 Pd    0.00015    0.00025   -0.13456
  2 Pd   -0.00008    0.03846    0.34255
  3 O    -1.44086   -0.00092   -0.73446
  4 O     1.44105   -0.00098   -0.73457
  5 O    -0.00033   -0.05676   -1.18082
  6 O     0.00046    0.00141    1.10409
  7 Pd   -0.00428   -0.02767    0.24418
  8 Pd   -0.00263    0.15181    0.70670
  9 O    -1.18772   -0.00043    0.09463
 10 O     1.18843    0.00058    0.09450
 11 O    -0.00692    0.02102   -0.35654
 12 O     0.00038   -0.18306   -0.03369
 13 Pd   -0.00477    0.02205   -0.22431
 14 Pd   -0.00210   -0.02083   -0.03116
 15 O    -0.01589    0.00527    0.00905
 16 O     0.00115    0.00843    0.02542
 17 O    -0.01468   -0.00800   -0.19680
 18 O     0.02606   -0.00567    0.02168
 19 Pd    0.00359   -0.01779   -0.04250
 20 Ir   -0.02107   -0.26205   -1.42696
 21 O    -0.21926    0.26066    0.39047
 22 O     0.21232    0.26781    0.39125
 23 O    -0.00437    0.02891    0.14842
 24 O     0.00006    0.00074    0.86147
 25 Pd    0.00128   -0.02597   -0.13835
 26 Pd    0.00007   -0.00246    0.35176
 27 O    -1.44820    0.01577   -0.73377
 28 O     1.44850    0.01554   -0.73368
 29 O    -0.00218    0.02871   -1.19155
 30 O     0.00029   -0.00528    1.14298
 31 Pd   -0.00344   -0.00357    0.23052
 32 Pd   -0.00871   -0.08929    0.46107
 33 O    -1.19818   -0.01041    0.07505
 34 O     1.20062   -0.00717    0.07524
 35 O    -0.00221   -0.02763   -0.35642
 36 O    -0.00128    0.08141    0.22545
 37 Pd    0.00474    0.11690   -0.12349
 38 Pd    0.00243    0.00096    0.00558
 39 O     0.02808    0.00474    0.01811
 40 O    -0.03458    0.00440    0.01818
 41 O    -0.02308   -0.08662   -0.30497
 42 O    -0.00268    0.02749    0.03503
 43 Pd    0.00245   -0.00050   -0.27742
 44 Pd   -0.00271    0.07114   -1.29324
 45 O    -0.25534    0.09289    0.72794
 46 O     0.26186    0.11079    0.69767
 47 O    -0.00684   -0.00272    0.21499
 48 O    -0.00054    0.01629    0.87996
 49 Pd    0.00083    0.03628   -0.13005
 50 Pd   -0.00026   -0.03708    0.34749
 51 O    -1.44979   -0.01424   -0.73694
 52 O     1.45007   -0.01405   -0.73693
 53 O     0.00023    0.00337   -1.21382
 54 O     0.00096    0.01071    1.09574
 55 Pd   -0.00381    0.01159    0.26271
 56 Pd   -0.00179    0.00735    0.51124
 57 O    -1.19435    0.01729    0.08913
 58 O     1.19632    0.01264    0.09038
 59 O    -0.00781    0.05251   -0.34476
 60 O     0.00446    0.07317   -0.14782
 61 Pd    0.01178   -0.01011   -0.16410
 62 Pd   -0.00392    0.00719   -0.01229
 63 O     0.00493   -0.00938    0.00579
 64 O    -0.00993   -0.00990    0.00921
 65 O    -0.00332   -0.03228   -0.01255
 66 O    -0.00067    0.00714   -0.01230
 67 Pd   -0.00087   -0.02403   -0.18467
 68 Pd    0.00603    0.06881   -0.13337
 69 O    -0.14408   -0.39066    0.55014
 70 O     0.13725   -0.38961    0.55995
 71 O    -0.00055    0.01363    0.10898
 72 N     0.07204   -0.01594    0.30062
 73 N    -0.16136    0.16539   -0.20648
 74 O     0.11295    0.03556   -0.01054
 75 O    -0.08805   -0.03538    0.09260

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.112328    3.326350   23.952995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295772    1.364956   25.273823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.149387    1.799616   26.325557    ( 0.0000,  0.0000,  0.0000)
  75 O      3.100056    4.120589   24.778010    ( 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  15:33:13  -3.56   +inf  -358.597039    2      1      
iter:   2  15:38:00  -3.58  -2.98  -359.385546    3      1      
iter:   3  15:42:46  -3.84  -2.09  -358.593593    3      1      
iter:   4  15:47:32  -4.62  -3.23  -358.595841    3      1      
iter:   5  15:52:18  -5.10  -3.68  -358.592760    3      1      
iter:   6  15:57:04  -5.37  -3.73  -358.592201    3      1      
iter:   7  16:01:50  -5.77  -4.04  -358.592544    2      1      
iter:   8  16:06:36  -5.88  -4.36  -358.591947    2      1      
iter:   9  16:11:23  -5.84  -4.27  -358.592095    2      1      
iter:  10  16:16:09  -5.98  -4.48  -358.592372    2      1      
iter:  11  16:20:56  -6.51  -4.58  -358.592068    2      1      
iter:  12  16:25:43  -6.77  -4.40  -358.591887    2      1      
iter:  13  16:30:29  -6.98  -4.35  -358.592147    2      1      
iter:  14  16:35:16  -7.21  -4.86  -358.591976    2      1      
iter:  15  16:40:03  -7.42  -4.83  -358.592175    2      1      

Converged after 15 iterations.

Dipole moment: (-56.834905, -54.887035, 1.277845) |e|*Ang

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

Kinetic:        +63.505995
Potential:     -268.068904
External:        +0.000000
XC:            -174.997136
Entropy (-ST):   -2.206930
Local:          +22.071335
--------------------------
Free energy:   -359.695640
Extrapolated:  -358.592175

Fermi level: -5.78501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.84271    0.14231
  0   345     -5.83629    0.13900
  0   346     -5.81443    0.12734
  0   347     -5.75589    0.09505

  1   344     -5.79937    0.23815
  1   345     -5.77162    0.20737
  1   346     -5.77116    0.20687
  1   347     -5.75739    0.19173



Forces in eV/Ang:
  0 O    -0.00013   -0.02155    0.87993
  1 Pd    0.00015   -0.00018   -0.13538
  2 Pd   -0.00008    0.03841    0.34188
  3 O    -1.44089   -0.00122   -0.73480
  4 O     1.44108   -0.00128   -0.73491
  5 O    -0.00033   -0.05673   -1.18127
  6 O     0.00046    0.00134    1.10390
  7 Pd   -0.00429   -0.02807    0.24410
  8 Pd   -0.00262    0.15156    0.70669
  9 O    -1.18761   -0.00083    0.09448
 10 O     1.18832    0.00017    0.09435
 11 O    -0.00693    0.02094   -0.35624
 12 O     0.00039   -0.18377   -0.03346
 13 Pd   -0.00470    0.02198   -0.22375
 14 Pd   -0.00210   -0.02095   -0.02999
 15 O    -0.01590    0.00503    0.00938
 16 O     0.00117    0.00820    0.02577
 17 O    -0.01447   -0.00876   -0.19469
 18 O     0.02613   -0.00565    0.02181
 19 Pd    0.00362   -0.01846   -0.04173
 20 Ir   -0.02108   -0.25922   -1.42697
 21 O    -0.21964    0.26009    0.39047
 22 O     0.21272    0.26739    0.39113
 23 O    -0.00424    0.02908    0.14779
 24 O     0.00006    0.00084    0.86137
 25 Pd    0.00127   -0.02566   -0.13920
 26 Pd    0.00007   -0.00213    0.35124
 27 O    -1.44823    0.01602   -0.73415
 28 O     1.44853    0.01580   -0.73406
 29 O    -0.00219    0.02872   -1.19204
 30 O     0.00029   -0.00488    1.14205
 31 Pd   -0.00344   -0.00325    0.23044
 32 Pd   -0.00869   -0.08874    0.46071
 33 O    -1.19810   -0.01006    0.07491
 34 O     1.20053   -0.00683    0.07511
 35 O    -0.00221   -0.02720   -0.35621
 36 O    -0.00129    0.08212    0.22605
 37 Pd    0.00470    0.11739   -0.12305
 38 Pd    0.00241    0.00127    0.00665
 39 O     0.02826    0.00498    0.01847
 40 O    -0.03476    0.00465    0.01851
 41 O    -0.02298   -0.08760   -0.30117
 42 O    -0.00269    0.02757    0.03550
 43 Pd    0.00220   -0.00012   -0.27650
 44 Pd   -0.00181    0.07462   -1.29542
 45 O    -0.25661    0.09383    0.72797
 46 O     0.26358    0.11256    0.70081
 47 O    -0.00683   -0.00224    0.21417
 48 O    -0.00054    0.01617    0.87989
 49 Pd    0.00082    0.03639   -0.13069
 50 Pd   -0.00026   -0.03735    0.34698
 51 O    -1.44991   -0.01419   -0.73714
 52 O     1.45019   -0.01400   -0.73713
 53 O     0.00024    0.00335   -1.21445
 54 O     0.00096    0.01036    1.09473
 55 Pd   -0.00381    0.01167    0.26249
 56 Pd   -0.00178    0.00698    0.51106
 57 O    -1.19434    0.01737    0.08893
 58 O     1.19631    0.01272    0.09018
 59 O    -0.00782    0.05215   -0.34448
 60 O     0.00445    0.07287   -0.14779
 61 Pd    0.01174   -0.01000   -0.16374
 62 Pd   -0.00386    0.00697   -0.01125
 63 O     0.00500   -0.00935    0.00603
 64 O    -0.00999   -0.00988    0.00946
 65 O    -0.00343   -0.03234   -0.00999
 66 O    -0.00063    0.00710   -0.01191
 67 Pd   -0.00099   -0.02420   -0.18411
 68 Pd    0.00605    0.06850   -0.13292
 69 O    -0.14498   -0.39114    0.54991
 70 O     0.13809   -0.39017    0.55986
 71 O    -0.00060    0.01328    0.10826
 72 N     0.07144   -0.06169    0.29905
 73 N    -0.14692    0.18690   -0.13644
 74 O     0.11521    0.01131   -0.06414
 75 O    -0.08159   -0.01114    0.12820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.115483    3.320863   23.957778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.291983    1.369660   25.270825    ( 0.0000,  0.0000,  0.0000)
  74 O      3.151427    1.801919   26.323681    ( 0.0000,  0.0000,  0.0000)
  75 O      3.097980    4.119607   24.778996    ( 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  17:13:29  -3.55   +inf  -358.620702    3      1      
iter:   2  17:18:16  -3.16  -2.73  -360.907970    3      1      
iter:   3  17:23:03  -3.53  -1.87  -358.614078    3      1      
iter:   4  17:27:50  -4.26  -3.16  -358.604993    3      1      
iter:   5  17:32:36  -4.54  -3.26  -358.600502    3      1      
iter:   6  17:37:22  -5.01  -3.74  -358.597961    3      1      
iter:   7  17:42:09  -5.60  -3.93  -358.598756    2      1      
iter:   8  17:46:56  -5.73  -4.19  -358.597843    2      1      
iter:   9  17:51:43  -5.84  -4.38  -358.597695    2      1      
iter:  10  17:56:31  -5.95  -4.39  -358.597787    2      1      
iter:  11  18:01:18  -6.36  -4.50  -358.597601    2      1      
iter:  12  18:06:05  -6.64  -4.08  -358.597945    2      1      
iter:  13  18:10:51  -6.99  -4.39  -358.597569    2      1      
iter:  14  18:15:38  -7.26  -4.67  -358.597733    2      1      
iter:  15  18:20:24  -7.32  -4.89  -358.597733    2      1      
iter:  16  18:25:10  -7.41  -4.91  -358.597724    2      1      

Converged after 16 iterations.

Dipole moment: (-56.834534, -54.881970, 1.273318) |e|*Ang

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

Kinetic:        +63.554862
Potential:     -268.097521
External:        +0.000000
XC:            -175.024914
Entropy (-ST):   -2.206267
Local:          +22.072983
--------------------------
Free energy:   -359.700857
Extrapolated:  -358.597724

Fermi level: -5.78868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.84668    0.14245
  0   345     -5.84098    0.13952
  0   346     -5.81804    0.12730
  0   347     -5.75948    0.09500

  1   344     -5.80290    0.23800
  1   345     -5.77539    0.20747
  1   346     -5.77492    0.20695
  1   347     -5.76110    0.19176



Forces in eV/Ang:
  0 O    -0.00013   -0.02152    0.88017
  1 Pd    0.00014    0.00009   -0.13450
  2 Pd   -0.00008    0.03843    0.34211
  3 O    -1.44087   -0.00101   -0.73442
  4 O     1.44106   -0.00108   -0.73453
  5 O    -0.00033   -0.05666   -1.18093
  6 O     0.00046    0.00137    1.10376
  7 Pd   -0.00429   -0.02774    0.24417
  8 Pd   -0.00261    0.15142    0.70698
  9 O    -1.18771   -0.00053    0.09458
 10 O     1.18842    0.00047    0.09446
 11 O    -0.00693    0.02099   -0.35653
 12 O     0.00039   -0.18425   -0.03416
 13 Pd   -0.00462    0.02245   -0.22504
 14 Pd   -0.00210   -0.02093   -0.03096
 15 O    -0.01592    0.00525    0.00918
 16 O     0.00118    0.00844    0.02556
 17 O    -0.01431   -0.00935   -0.19512
 18 O     0.02614   -0.00564    0.02159
 19 Pd    0.00361   -0.01815   -0.04148
 20 Ir   -0.02098   -0.25693   -1.42617
 21 O    -0.21938    0.26055    0.39033
 22 O     0.21248    0.26799    0.39082
 23 O    -0.00413    0.02884    0.14818
 24 O     0.00006    0.00075    0.86146
 25 Pd    0.00127   -0.02597   -0.13829
 26 Pd    0.00007   -0.00236    0.35139
 27 O    -1.44821    0.01583   -0.73377
 28 O     1.44851    0.01561   -0.73369
 29 O    -0.00218    0.02870   -1.19149
 30 O     0.00030   -0.00518    1.14247
 31 Pd   -0.00344   -0.00353    0.23052
 32 Pd   -0.00867   -0.08907    0.46087
 33 O    -1.19822   -0.01035    0.07507
 34 O     1.20065   -0.00712    0.07528
 35 O    -0.00222   -0.02751   -0.35647
 36 O    -0.00135    0.08183    0.22603
 37 Pd    0.00466    0.11751   -0.12464
 38 Pd    0.00239    0.00096    0.00572
 39 O     0.02843    0.00478    0.01826
 40 O    -0.03492    0.00447    0.01826
 41 O    -0.02294   -0.08887   -0.30161
 42 O    -0.00272    0.02761    0.03510
 43 Pd    0.00198   -0.00063   -0.27659
 44 Pd   -0.00101    0.07796   -1.30009
 45 O    -0.25603    0.09344    0.72553
 46 O     0.26339    0.11299    0.70083
 47 O    -0.00679   -0.00200    0.21339
 48 O    -0.00054    0.01624    0.87998
 49 Pd    0.00081    0.03642   -0.12993
 50 Pd   -0.00026   -0.03715    0.34711
 51 O    -1.44982   -0.01421   -0.73690
 52 O     1.45009   -0.01402   -0.73689
 53 O     0.00025    0.00335   -1.21408
 54 O     0.00096    0.01064    1.09518
 55 Pd   -0.00382    0.01163    0.26263
 56 Pd   -0.00176    0.00738    0.51134
 57 O    -1.19440    0.01735    0.08908
 58 O     1.19637    0.01270    0.09033
 59 O    -0.00782    0.05241   -0.34473
 60 O     0.00442    0.07346   -0.14826
 61 Pd    0.01172   -0.00993   -0.16533
 62 Pd   -0.00384    0.00724   -0.01213
 63 O     0.00512   -0.00934    0.00587
 64 O    -0.01010   -0.00988    0.00931
 65 O    -0.00340   -0.03219   -0.01161
 66 O    -0.00068    0.00721   -0.01243
 67 Pd   -0.00114   -0.02432   -0.18437
 68 Pd    0.00605    0.06878   -0.13312
 69 O    -0.14466   -0.39118    0.55050
 70 O     0.13773   -0.39021    0.56047
 71 O    -0.00061    0.01370    0.10813
 72 N     0.09707   -0.00309    0.28182
 73 N    -0.12775    0.16786   -0.19869
 74 O     0.09528    0.03237    0.00036
 75 O    -0.07396   -0.03039    0.11574

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.119034    3.315840   23.962269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288315    1.374289   25.267264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.153258    1.804472   26.322362    ( 0.0000,  0.0000,  0.0000)
  75 O      3.095972    4.118347   24.779749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:49  -3.58   +inf  -358.608580    3      1      
iter:   2  18:57:36  -3.53  -2.95  -359.527455    3      1      
iter:   3  19:02:22  -3.80  -2.06  -358.605288    3      1      
iter:   4  19:07:08  -4.68  -3.24  -358.606452    2      1      
iter:   5  19:11:54  -5.01  -3.51  -358.603912    2      1      
iter:   6  19:16:41  -5.44  -4.09  -358.603012    3      1      
iter:   7  19:21:27  -5.73  -4.06  -358.603282    2      1      
iter:   8  19:26:13  -5.77  -4.36  -358.602549    2      1      
iter:   9  19:30:59  -5.80  -4.22  -358.602624    2      1      
iter:  10  19:35:45  -6.10  -4.41  -358.604874    2      1      
iter:  11  19:40:32  -6.20  -3.59  -358.602618    2      1      
iter:  12  19:45:20  -6.73  -4.55  -358.602553    2      1      
iter:  13  19:50:08  -7.00  -4.64  -358.602781    2      1      
iter:  14  19:54:56  -7.18  -4.68  -358.602744    2      1      
iter:  15  19:59:43  -7.25  -4.83  -358.602678    2      1      
iter:  16  20:04:31  -7.58  -5.04  -358.602811    2      1      

Converged after 16 iterations.

Dipole moment: (-56.834270, -54.874335, 1.264421) |e|*Ang

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

Kinetic:        +63.541145
Potential:     -268.079372
External:        +0.000000
XC:            -175.033389
Entropy (-ST):   -2.205379
Local:          +22.071494
--------------------------
Free energy:   -359.705501
Extrapolated:  -358.602811

Fermi level: -5.79606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.85435    0.14261
  0   345     -5.84905    0.13988
  0   346     -5.82541    0.12730
  0   347     -5.76687    0.09501

  1   344     -5.81037    0.23810
  1   345     -5.78289    0.20762
  1   346     -5.78237    0.20704
  1   347     -5.76845    0.19174



Forces in eV/Ang:
  0 O    -0.00013   -0.02149    0.88011
  1 Pd    0.00013    0.00005   -0.13485
  2 Pd   -0.00008    0.03845    0.34210
  3 O    -1.44084   -0.00101   -0.73463
  4 O     1.44103   -0.00107   -0.73474
  5 O    -0.00033   -0.05663   -1.18135
  6 O     0.00046    0.00139    1.10472
  7 Pd   -0.00430   -0.02781    0.24448
  8 Pd   -0.00260    0.15128    0.70743
  9 O    -1.18763   -0.00059    0.09449
 10 O     1.18835    0.00041    0.09437
 11 O    -0.00694    0.02102   -0.35624
 12 O     0.00039   -0.18480   -0.03410
 13 Pd   -0.00455    0.02272   -0.22459
 14 Pd   -0.00209   -0.02098   -0.03009
 15 O    -0.01596    0.00519    0.00934
 16 O     0.00122    0.00839    0.02574
 17 O    -0.01413   -0.01012   -0.19323
 18 O     0.02623   -0.00558    0.02162
 19 Pd    0.00368   -0.01865   -0.04054
 20 Ir   -0.02095   -0.25444   -1.42536
 21 O    -0.21998    0.26029    0.39077
 22 O     0.21309    0.26790    0.39118
 23 O    -0.00395    0.02907    0.14749
 24 O     0.00006    0.00072    0.86143
 25 Pd    0.00126   -0.02596   -0.13863
 26 Pd    0.00007   -0.00232    0.35139
 27 O    -1.44820    0.01585   -0.73397
 28 O     1.44850    0.01562   -0.73389
 29 O    -0.00218    0.02869   -1.19186
 30 O     0.00030   -0.00512    1.14333
 31 Pd   -0.00343   -0.00344    0.23081
 32 Pd   -0.00865   -0.08896    0.46114
 33 O    -1.19819   -0.01028    0.07499
 34 O     1.20061   -0.00705    0.07520
 35 O    -0.00221   -0.02745   -0.35626
 36 O    -0.00138    0.08215    0.22667
 37 Pd    0.00462    0.11778   -0.12422
 38 Pd    0.00237    0.00106    0.00660
 39 O     0.02855    0.00485    0.01840
 40 O    -0.03504    0.00456    0.01837
 41 O    -0.02281   -0.08991   -0.29831
 42 O    -0.00272    0.02765    0.03532
 43 Pd    0.00176   -0.00039   -0.27562
 44 Pd   -0.00017    0.08152   -1.30498
 45 O    -0.25654    0.09416    0.72461
 46 O     0.26430    0.11453    0.70297
 47 O    -0.00675   -0.00184    0.21196
 48 O    -0.00054    0.01623    0.87994
 49 Pd    0.00081    0.03644   -0.13025
 50 Pd   -0.00026   -0.03719    0.34708
 51 O    -1.44979   -0.01422   -0.73710
 52 O     1.45007   -0.01404   -0.73709
 53 O     0.00026    0.00335   -1.21454
 54 O     0.00096    0.01055    1.09613
 55 Pd   -0.00382    0.01162    0.26296
 56 Pd   -0.00175    0.00734    0.51180
 57 O    -1.19436    0.01735    0.08899
 58 O     1.19633    0.01270    0.09025
 59 O    -0.00784    0.05233   -0.34445
 60 O     0.00440    0.07348   -0.14825
 61 Pd    0.01168   -0.00991   -0.16491
 62 Pd   -0.00379    0.00715   -0.01128
 63 O     0.00517   -0.00932    0.00597
 64 O    -0.01014   -0.00987    0.00942
 65 O    -0.00349   -0.03214   -0.00955
 66 O    -0.00059    0.00717   -0.01228
 67 Pd   -0.00125   -0.02453   -0.18432
 68 Pd    0.00607    0.06854   -0.13325
 69 O    -0.14557   -0.39179    0.54971
 70 O     0.13858   -0.39084    0.55976
 71 O    -0.00064    0.01367    0.10698
 72 N     0.11181    0.01855    0.25540
 73 N    -0.12805    0.17514   -0.13475
 74 O     0.08287    0.00394   -0.04737
 75 O    -0.06895   -0.03162    0.12382

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.122836    3.311230   23.966602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284590    1.379004   25.264251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.154940    1.806785   26.320632    ( 0.0000,  0.0000,  0.0000)
  75 O      3.093993    4.116837   24.780339    ( 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  20:38:13  -3.58   +inf  -358.644601    2      1      
iter:   2  20:43:00  -3.02  -2.66  -361.799421    3      1      
iter:   3  20:47:46  -3.43  -1.81  -358.638222    3      1      
iter:   4  20:52:33  -4.01  -2.87  -358.613786    3      1      
iter:   5  20:57:19  -4.61  -3.52  -358.610226    3      1      
iter:   6  21:02:06  -4.92  -3.56  -358.608616    3      1      
iter:   7  21:06:52  -5.44  -4.02  -358.608328    2      1      
iter:   8  21:11:40  -5.64  -4.19  -358.607542    2      1      
iter:   9  21:16:26  -5.97  -4.09  -358.607843    2      1      
iter:  10  21:21:12  -6.09  -4.00  -358.608162    3      1      
iter:  11  21:25:58  -6.30  -4.20  -358.607367    2      1      
iter:  12  21:30:45  -6.49  -4.52  -358.607135    2      1      
iter:  13  21:35:31  -6.71  -4.11  -358.607521    2      1      
iter:  14  21:40:17  -7.10  -4.75  -358.607499    2      1      
iter:  15  21:45:05  -7.45  -4.81  -358.607480    2      1      

Converged after 15 iterations.

Dipole moment: (-56.833845, -54.869366, 1.260805) |e|*Ang

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

Kinetic:        +63.628072
Potential:     -268.134073
External:        +0.000000
XC:            -175.073475
Entropy (-ST):   -2.204810
Local:          +22.074401
--------------------------
Free energy:   -359.709885
Extrapolated:  -358.607480

Fermi level: -5.79938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.85805    0.14280
  0   345     -5.85302    0.14022
  0   346     -5.82870    0.12728
  0   347     -5.77023    0.09503

  1   344     -5.81366    0.23806
  1   345     -5.78633    0.20774
  1   346     -5.78563    0.20697
  1   347     -5.77169    0.19165



Forces in eV/Ang:
  0 O    -0.00012   -0.02148    0.88042
  1 Pd    0.00013   -0.00047   -0.13458
  2 Pd   -0.00008    0.03839    0.34084
  3 O    -1.44098   -0.00135   -0.73425
  4 O     1.44117   -0.00141   -0.73436
  5 O    -0.00033   -0.05660   -1.18114
  6 O     0.00046    0.00129    1.10176
  7 Pd   -0.00430   -0.02833    0.24307
  8 Pd   -0.00260    0.15102    0.70644
  9 O    -1.18772   -0.00110    0.09405
 10 O     1.18844   -0.00009    0.09393
 11 O    -0.00694    0.02091   -0.35678
 12 O     0.00040   -0.18546   -0.03505
 13 Pd   -0.00448    0.02211   -0.22585
 14 Pd   -0.00211   -0.02115   -0.03069
 15 O    -0.01601    0.00473    0.00917
 16 O     0.00128    0.00794    0.02559
 17 O    -0.01391   -0.01064   -0.19438
 18 O     0.02625   -0.00568    0.02135
 19 Pd    0.00369   -0.01912   -0.04003
 20 Ir   -0.02082   -0.25218   -1.42203
 21 O    -0.21913    0.25980    0.38955
 22 O     0.21224    0.26756    0.38980
 23 O    -0.00372    0.02894    0.14841
 24 O     0.00006    0.00085    0.86191
 25 Pd    0.00126   -0.02555   -0.13840
 26 Pd    0.00007   -0.00193    0.35043
 27 O    -1.44833    0.01615   -0.73365
 28 O     1.44863    0.01592   -0.73356
 29 O    -0.00217    0.02872   -1.19150
 30 O     0.00030   -0.00465    1.13970
 31 Pd   -0.00343   -0.00302    0.22939
 32 Pd   -0.00863   -0.08825    0.45991
 33 O    -1.19827   -0.00985    0.07455
 34 O     1.20068   -0.00662    0.07477
 35 O    -0.00222   -0.02692   -0.35683
 36 O    -0.00141    0.08296    0.22603
 37 Pd    0.00458    0.11872   -0.12572
 38 Pd    0.00235    0.00161    0.00587
 39 O     0.02870    0.00527    0.01831
 40 O    -0.03519    0.00500    0.01825
 41 O    -0.02281   -0.09039   -0.29815
 42 O    -0.00273    0.02776    0.03526
 43 Pd    0.00152   -0.00030   -0.27537
 44 Pd    0.00074    0.08487   -1.30698
 45 O    -0.25638    0.09433    0.72304
 46 O     0.26449    0.11559    0.70446
 47 O    -0.00668   -0.00120    0.21185
 48 O    -0.00054    0.01608    0.88047
 49 Pd    0.00080    0.03654   -0.12976
 50 Pd   -0.00026   -0.03753    0.34614
 51 O    -1.45004   -0.01417   -0.73656
 52 O     1.45032   -0.01398   -0.73654
 53 O     0.00027    0.00329   -1.21438
 54 O     0.00096    0.01016    1.09237
 55 Pd   -0.00382    0.01172    0.26145
 56 Pd   -0.00173    0.00685    0.51070
 57 O    -1.19451    0.01745    0.08864
 58 O     1.19648    0.01281    0.08990
 59 O    -0.00782    0.05188   -0.34499
 60 O     0.00438    0.07318   -0.14910
 61 Pd    0.01165   -0.00971   -0.16629
 62 Pd   -0.00376    0.00677   -0.01200
 63 O     0.00521   -0.00924    0.00591
 64 O    -0.01017   -0.00981    0.00937
 65 O    -0.00355   -0.03260   -0.00971
 66 O    -0.00068    0.00724   -0.01241
 67 Pd   -0.00138   -0.02453   -0.18394
 68 Pd    0.00608    0.06802   -0.13224
 69 O    -0.14536   -0.39177    0.54992
 70 O     0.13829   -0.39087    0.56007
 71 O    -0.00066    0.01347    0.10721
 72 N     0.10170   -0.05729    0.25170
 73 N    -0.11767    0.15274   -0.18250
 74 O     0.06323    0.02529   -0.00601
 75 O    -0.06876   -0.00001    0.17201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.126596    3.305780   23.970932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280863    1.383640   25.260992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.156487    1.809211   26.319051    ( 0.0000,  0.0000,  0.0000)
  75 O      3.091981    4.115638   24.781435    ( 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  22:20:17  -3.57   +inf  -358.612153    3      1      
iter:   2  22:25:04  -3.86  -3.19  -358.887438    3      1      
iter:   3  22:29:50  -4.08  -2.33  -358.629909    3      1      
iter:   4  22:34:36  -4.58  -2.87  -358.612934    3      1      
iter:   5  22:39:22  -5.19  -3.78  -358.613643    3      1      
iter:   6  22:44:08  -5.49  -4.05  -358.612130    2      1      
iter:   7  22:48:54  -5.77  -4.04  -358.612812    2      1      
iter:   8  22:53:41  -5.86  -4.36  -358.612279    2      1      
iter:   9  22:58:28  -5.87  -4.29  -358.612448    2      1      
iter:  10  23:03:14  -6.10  -4.26  -358.612004    2      1      
iter:  11  23:08:01  -6.44  -4.21  -358.612360    2      1      
iter:  12  23:12:48  -6.82  -4.74  -358.612202    2      1      
iter:  13  23:17:35  -7.08  -4.79  -358.612323    2      1      
iter:  14  23:22:22  -7.41  -4.88  -358.612334    2      1      

Converged after 14 iterations.

Dipole moment: (-56.833566, -54.862811, 1.252544) |e|*Ang

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

Kinetic:        +63.620024
Potential:     -268.121958
External:        +0.000000
XC:            -175.077468
Entropy (-ST):   -2.204131
Local:          +22.069134
--------------------------
Free energy:   -359.714399
Extrapolated:  -358.612334

Fermi level: -5.80659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.86582    0.14309
  0   345     -5.86075    0.14048
  0   346     -5.83592    0.12729
  0   347     -5.77759    0.09511

  1   344     -5.82097    0.23817
  1   345     -5.79367    0.20789
  1   346     -5.79279    0.20691
  1   347     -5.77878    0.19152



Forces in eV/Ang:
  0 O    -0.00012   -0.02146    0.88020
  1 Pd    0.00012   -0.00019   -0.13518
  2 Pd   -0.00008    0.03842    0.34217
  3 O    -1.44142   -0.00113   -0.73439
  4 O     1.44161   -0.00120   -0.73450
  5 O    -0.00033   -0.05655   -1.18094
  6 O     0.00046    0.00133    1.10090
  7 Pd   -0.00430   -0.02797    0.24287
  8 Pd   -0.00259    0.15091    0.70647
  9 O    -1.18762   -0.00074    0.09413
 10 O     1.18834    0.00027    0.09401
 11 O    -0.00693    0.02099   -0.35650
 12 O     0.00040   -0.18593   -0.03463
 13 Pd   -0.00441    0.02286   -0.22591
 14 Pd   -0.00212   -0.02117   -0.03062
 15 O    -0.01596    0.00504    0.00910
 16 O     0.00121    0.00827    0.02556
 17 O    -0.01378   -0.01134   -0.19316
 18 O     0.02619   -0.00557    0.02200
 19 Pd    0.00369   -0.01892   -0.04013
 20 Ir   -0.02064   -0.24944   -1.42297
 21 O    -0.21936    0.26018    0.38893
 22 O     0.21246    0.26810    0.38898
 23 O    -0.00359    0.02878    0.14734
 24 O     0.00006    0.00075    0.86157
 25 Pd    0.00125   -0.02587   -0.13898
 26 Pd    0.00007   -0.00220    0.35164
 27 O    -1.44878    0.01593   -0.73377
 28 O     1.44908    0.01571   -0.73369
 29 O    -0.00217    0.02866   -1.19122
 30 O     0.00030   -0.00497    1.13914
 31 Pd   -0.00342   -0.00330    0.22918
 32 Pd   -0.00861   -0.08858    0.45978
 33 O    -1.19819   -0.01018    0.07465
 34 O     1.20059   -0.00696    0.07486
 35 O    -0.00221   -0.02725   -0.35647
 36 O    -0.00146    0.08311    0.22692
 37 Pd    0.00453    0.11849   -0.12595
 38 Pd    0.00234    0.00120    0.00597
 39 O     0.02890    0.00500    0.01804
 40 O    -0.03537    0.00474    0.01799
 41 O    -0.02283   -0.09141   -0.29730
 42 O    -0.00281    0.02752    0.03592
 43 Pd    0.00129   -0.00062   -0.27504
 44 Pd    0.00148    0.08743   -1.30948
 45 O    -0.25646    0.09403    0.71958
 46 O     0.26494    0.11622    0.70380
 47 O    -0.00663   -0.00094    0.21031
 48 O    -0.00053    0.01618    0.88013
 49 Pd    0.00079    0.03656   -0.13044
 50 Pd   -0.00026   -0.03729    0.34734
 51 O    -1.45044   -0.01418   -0.73678
 52 O     1.45072   -0.01400   -0.73677
 53 O     0.00027    0.00335   -1.21419
 54 O     0.00095    0.01046    1.09190
 55 Pd   -0.00381    0.01166    0.26126
 56 Pd   -0.00172    0.00721    0.51070
 57 O    -1.19440    0.01741    0.08872
 58 O     1.19637    0.01277    0.08998
 59 O    -0.00782    0.05215   -0.34467
 60 O     0.00436    0.07334   -0.14857
 61 Pd    0.01163   -0.00965   -0.16665
 62 Pd   -0.00375    0.00718   -0.01193
 63 O     0.00531   -0.00924    0.00570
 64 O    -0.01027   -0.00983    0.00920
 65 O    -0.00344   -0.03265   -0.01049
 66 O    -0.00075    0.00747   -0.01181
 67 Pd   -0.00149   -0.02476   -0.18367
 68 Pd    0.00608    0.06863   -0.13318
 69 O    -0.14547   -0.39165    0.55121
 70 O     0.13836   -0.39077    0.56138
 71 O    -0.00068    0.01369    0.10606
 72 N     0.08508   -0.03187    0.27890
 73 N    -0.10361    0.12860   -0.17173
 74 O     0.05132    0.02018   -0.01120
 75 O    -0.06193   -0.04316    0.13628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.130203    3.300434   23.975819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277218    1.387998   25.257428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157910    1.811702   26.317646    ( 0.0000,  0.0000,  0.0000)
  75 O      3.089984    4.113929   24.782239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:50  -3.56   +inf  -358.646055    3      1      
iter:   2  00:12:38  -3.30  -2.82  -359.980450    3      1      
iter:   3  00:17:25  -3.72  -1.93  -358.650511    3      1      
iter:   4  00:22:11  -4.09  -2.86  -358.617720    3      1      
iter:   5  00:26:58  -4.63  -3.48  -358.619488    3      1      
iter:   6  00:31:45  -5.17  -3.75  -358.617194    2      1      
iter:   7  00:36:33  -5.66  -3.97  -358.617696    3      1      
iter:   8  00:41:20  -5.91  -4.35  -358.617173    2      1      
iter:   9  00:46:08  -5.99  -4.39  -358.616969    2      1      
iter:  10  00:50:55  -5.96  -4.18  -358.617147    2      1      
iter:  11  00:55:43  -6.26  -4.62  -358.616953    2      1      
iter:  12  01:00:29  -6.79  -4.82  -358.616938    2      1      
iter:  13  01:05:15  -7.03  -4.58  -358.617326    2      1      
iter:  14  01:10:01  -7.32  -4.42  -358.616958    2      1      
iter:  15  01:14:47  -7.37  -4.63  -358.616988    2      1      
iter:  16  01:19:34  -7.42  -4.96  -358.617072    2      1      

Converged after 16 iterations.

Dipole moment: (-56.833273, -54.854968, 1.242841) |e|*Ang

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

Kinetic:        +63.588970
Potential:     -268.088054
External:        +0.000000
XC:            -175.087075
Entropy (-ST):   -2.203463
Local:          +22.070818
--------------------------
Free energy:   -359.718804
Extrapolated:  -358.617072

Fermi level: -5.81415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.87407    0.14344
  0   345     -5.86870    0.14069
  0   346     -5.84340    0.12724
  0   347     -5.78492    0.09499

  1   344     -5.82841    0.23804
  1   345     -5.80147    0.20815
  1   346     -5.80042    0.20699
  1   347     -5.78648    0.19167



Forces in eV/Ang:
  0 O    -0.00012   -0.02144    0.88012
  1 Pd    0.00012   -0.00018   -0.13452
  2 Pd   -0.00008    0.03843    0.34214
  3 O    -1.44088   -0.00113   -0.73460
  4 O     1.44107   -0.00119   -0.73471
  5 O    -0.00033   -0.05652   -1.18104
  6 O     0.00046    0.00134    1.10532
  7 Pd   -0.00431   -0.02795    0.24493
  8 Pd   -0.00259    0.15076    0.70828
  9 O    -1.18768   -0.00075    0.09469
 10 O     1.18840    0.00026    0.09458
 11 O    -0.00695    0.02103   -0.35566
 12 O     0.00041   -0.18643   -0.03453
 13 Pd   -0.00436    0.02322   -0.22540
 14 Pd   -0.00210   -0.02113   -0.03013
 15 O    -0.01607    0.00506    0.00929
 16 O     0.00132    0.00831    0.02573
 17 O    -0.01368   -0.01222   -0.19179
 18 O     0.02631   -0.00544    0.02184
 19 Pd    0.00377   -0.01910   -0.03903
 20 Ir   -0.02047   -0.24663   -1.42074
 21 O    -0.21995    0.26017    0.38990
 22 O     0.21306    0.26821    0.38988
 23 O    -0.00345    0.02910    0.14689
 24 O     0.00006    0.00075    0.86150
 25 Pd    0.00125   -0.02592   -0.13829
 26 Pd    0.00007   -0.00218    0.35161
 27 O    -1.44824    0.01594   -0.73398
 28 O     1.44854    0.01572   -0.73390
 29 O    -0.00216    0.02869   -1.19133
 30 O     0.00030   -0.00497    1.14356
 31 Pd   -0.00342   -0.00331    0.23123
 32 Pd   -0.00859   -0.08859    0.46145
 33 O    -1.19829   -0.01018    0.07526
 34 O     1.20069   -0.00696    0.07548
 35 O    -0.00222   -0.02723   -0.35578
 36 O    -0.00149    0.08277    0.22789
 37 Pd    0.00450    0.11877   -0.12567
 38 Pd    0.00232    0.00122    0.00646
 39 O     0.02895    0.00499    0.01828
 40 O    -0.03543    0.00475    0.01815
 41 O    -0.02265   -0.09276   -0.29506
 42 O    -0.00279    0.02771    0.03569
 43 Pd    0.00101   -0.00066   -0.27418
 44 Pd    0.00227    0.09090   -1.31562
 45 O    -0.25673    0.09461    0.71931
 46 O     0.26563    0.11761    0.70638
 47 O    -0.00660   -0.00105    0.20891
 48 O    -0.00053    0.01615    0.88006
 49 Pd    0.00078    0.03660   -0.12983
 50 Pd   -0.00026   -0.03732    0.34728
 51 O    -1.44989   -0.01420   -0.73700
 52 O     1.45017   -0.01401   -0.73699
 53 O     0.00028    0.00333   -1.21442
 54 O     0.00095    0.01045    1.09632
 55 Pd   -0.00382    0.01164    0.26334
 56 Pd   -0.00171    0.00728    0.51249
 57 O    -1.19448    0.01743    0.08930
 58 O     1.19645    0.01278    0.09056
 59 O    -0.00784    0.05210   -0.34389
 60 O     0.00433    0.07398   -0.14842
 61 Pd    0.01159   -0.00968   -0.16630
 62 Pd   -0.00369    0.00709   -0.01143
 63 O     0.00534   -0.00925    0.00587
 64 O    -0.01029   -0.00984    0.00935
 65 O    -0.00356   -0.03221   -0.00909
 66 O    -0.00063    0.00728   -0.01212
 67 Pd   -0.00158   -0.02504   -0.18417
 68 Pd    0.00609    0.06855   -0.13328
 69 O    -0.14609   -0.39237    0.55015
 70 O     0.13892   -0.39147    0.56038
 71 O    -0.00071    0.01387    0.10515
 72 N     0.10399   -0.03769    0.22896
 73 N    -0.10308    0.15048   -0.11142
 74 O     0.05116   -0.00724   -0.07223
 75 O    -0.05622   -0.03549    0.14956

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO 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      3.134159    3.295045   23.980321    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273409    1.392858   25.254739    ( 0.0000,  0.0000,  0.0000)
  74 O      3.159448    1.813754   26.315196    ( 0.0000,  0.0000,  0.0000)
  75 O      3.087991    4.112185   24.783191    ( 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  01:50:21  -3.56   +inf  -358.633701    3      1      
iter:   2  01:55:09  -3.53  -2.94  -359.447423    3      1      
iter:   3  01:59:56  -3.92  -2.08  -358.629619    3      1      
iter:   4  02:04:43  -4.26  -3.03  -358.625619    3      1      
iter:   5  02:09:29  -4.88  -3.59  -358.620975    3      1      
iter:   6  02:14:16  -5.37  -3.73  -358.621729    2      1      
iter:   7  02:19:03  -5.69  -4.30  -358.621733    2      1      
iter:   8  02:23:50  -5.86  -4.20  -358.622002    2      1      
iter:   9  02:28:36  -6.22  -3.89  -358.621428    2      1      
iter:  10  02:33:23  -5.97  -4.29  -358.621846    2      1      
iter:  11  02:38:09  -6.45  -4.49  -358.621273    2      1      
iter:  12  02:42:55  -6.52  -4.49  -358.621641    2      1      
iter:  13  02:47:41  -6.80  -4.63  -358.621490    2      1      
iter:  14  02:52:27  -7.26  -4.84  -358.621588    2      1      
iter:  15  02:57:13  -7.53  -4.77  -358.621617    2      1      

Converged after 15 iterations.

Dipole moment: (-56.832882, -54.851983, 1.241330) |e|*Ang

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

Kinetic:        +63.749854
Potential:     -268.202894
External:        +0.000000
XC:            -175.141875
Entropy (-ST):   -2.202650
Local:          +22.074623
--------------------------
Free energy:   -359.722942
Extrapolated:  -358.621617

Fermi level: -5.81583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.87647    0.14380
  0   345     -5.87060    0.14080
  0   346     -5.84510    0.12726
  0   347     -5.78674    0.09506

  1   344     -5.83023    0.23820
  1   345     -5.80327    0.20828
  1   346     -5.80205    0.20694
  1   347     -5.78803    0.19154



Forces in eV/Ang:
  0 O    -0.00012   -0.02142    0.88023
  1 Pd    0.00011   -0.00040   -0.13539
  2 Pd   -0.00008    0.03838    0.34100
  3 O    -1.44119   -0.00128   -0.73462
  4 O     1.44138   -0.00135   -0.73473
  5 O    -0.00033   -0.05648   -1.18147
  6 O     0.00046    0.00130    1.10139
  7 Pd   -0.00431   -0.02816    0.24302
  8 Pd   -0.00259    0.15056    0.70685
  9 O    -1.18767   -0.00099    0.09385
 10 O     1.18839    0.00002    0.09374
 11 O    -0.00695    0.02096   -0.35675
 12 O     0.00042   -0.18696   -0.03545
 13 Pd   -0.00430    0.02326   -0.22609
 14 Pd   -0.00210   -0.02124   -0.02990
 15 O    -0.01607    0.00486    0.00913
 16 O     0.00133    0.00812    0.02560
 17 O    -0.01351   -0.01296   -0.19178
 18 O     0.02635   -0.00551    0.02169
 19 Pd    0.00378   -0.01947   -0.03791
 20 Ir   -0.02025   -0.24346   -1.41761
 21 O    -0.21980    0.25991    0.38997
 22 O     0.21291    0.26808    0.38972
 23 O    -0.00327    0.02877    0.14808
 24 O     0.00006    0.00081    0.86168
 25 Pd    0.00124   -0.02579   -0.13919
 26 Pd    0.00007   -0.00202    0.35056
 27 O    -1.44857    0.01605   -0.73405
 28 O     1.44886    0.01584   -0.73396
 29 O    -0.00217    0.02869   -1.19164
 30 O     0.00030   -0.00476    1.13933
 31 Pd   -0.00342   -0.00313    0.22932
 32 Pd   -0.00857   -0.08826    0.45979
 33 O    -1.19831   -0.00997    0.07445
 34 O     1.20069   -0.00675    0.07468
 35 O    -0.00222   -0.02700   -0.35686
 36 O    -0.00152    0.08346    0.22715
 37 Pd    0.00444    0.11906   -0.12643
 38 Pd    0.00230    0.00136    0.00654
 39 O     0.02907    0.00517    0.01818
 40 O    -0.03554    0.00493    0.01804
 41 O    -0.02264   -0.09344   -0.29289
 42 O    -0.00281    0.02768    0.03586
 43 Pd    0.00079   -0.00053   -0.27313
 44 Pd    0.00307    0.09375   -1.31626
 45 O    -0.25692    0.09471    0.71783
 46 O     0.26615    0.11859    0.70785
 47 O    -0.00657   -0.00055    0.20886
 48 O    -0.00053    0.01608    0.88027
 49 Pd    0.00078    0.03668   -0.13060
 50 Pd   -0.00025   -0.03743    0.34625
 51 O    -1.45025   -0.01415   -0.73699
 52 O     1.45052   -0.01396   -0.73698
 53 O     0.00029    0.00330   -1.21488
 54 O     0.00095    0.01026    1.09204
 55 Pd   -0.00382    0.01168    0.26141
 56 Pd   -0.00169    0.00710    0.51096
 57 O    -1.19452    0.01747    0.08845
 58 O     1.19649    0.01283    0.08972
 59 O    -0.00783    0.05193   -0.34495
 60 O     0.00433    0.07360   -0.14936
 61 Pd    0.01157   -0.00948   -0.16709
 62 Pd   -0.00366    0.00703   -0.01129
 63 O     0.00537   -0.00918    0.00579
 64 O    -0.01031   -0.00978    0.00929
 65 O    -0.00363   -0.03244   -0.00833
 66 O    -0.00069    0.00748   -0.01204
 67 Pd   -0.00170   -0.02511   -0.18338
 68 Pd    0.00610    0.06829   -0.13196
 69 O    -0.14644   -0.39251    0.55047
 70 O     0.13921   -0.39165    0.56073
 71 O    -0.00074    0.01403    0.10567
 72 N     0.08737   -0.01774    0.22627
 73 N    -0.08269    0.12664   -0.21867
 74 O     0.03370    0.05409    0.04334
 75 O    -0.05023   -0.04247    0.15520

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd 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      3.138039    3.289584   23.984811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269716    1.397596   25.250819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.160819    1.816594   26.313973    ( 0.0000,  0.0000,  0.0000)
  75 O      3.086017    4.110303   24.784160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:42  -3.53   +inf  -358.637138    3      1      
iter:   2  03:30:30  -3.40  -2.84  -359.491904    4      1      
iter:   3  03:35:17  -3.58  -2.09  -358.777171    4      1      
iter:   4  03:40:04  -3.99  -2.44  -358.638684    3      1      
iter:   5  03:44:51  -4.87  -3.10  -358.630395    2      1      
iter:   6  03:49:38  -5.20  -3.57  -358.626176    3      1      
iter:   7  03:54:24  -5.70  -3.99  -358.626899    2      1      
iter:   8  03:59:10  -5.92  -4.02  -358.625988    2      1      
iter:   9  04:03:57  -5.84  -3.92  -358.625997    2      1      
iter:  10  04:08:43  -5.87  -4.53  -358.625651    2      1      
iter:  11  04:13:32  -6.19  -4.45  -358.625943    2      1      
iter:  12  04:18:19  -6.69  -4.60  -358.625761    2      1      
iter:  13  04:23:06  -6.94  -4.82  -358.625898    2      1      
iter:  14  04:27:51  -7.38  -4.60  -358.625648    2      1      
iter:  15  04:32:37  -7.29  -4.33  -358.625791    2      1      
iter:  16  04:37:23  -7.48  -5.07  -358.625847    2      1      

Converged after 16 iterations.

Dipole moment: (-56.832465, -54.842453, 1.228362) |e|*Ang

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

Kinetic:        +63.653492
Potential:     -268.117211
External:        +0.000000
XC:            -175.129656
Entropy (-ST):   -2.202131
Local:          +22.068593
--------------------------
Free energy:   -359.726912
Extrapolated:  -358.625847

Fermi level: -5.82635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.88785    0.14424
  0   345     -5.88137    0.14093
  0   346     -5.85554    0.12721
  0   347     -5.79712    0.09499

  1   344     -5.84063    0.23806
  1   345     -5.81399    0.20850
  1   346     -5.81257    0.20693
  1   347     -5.79861    0.19160



Forces in eV/Ang:
  0 O    -0.00011   -0.02138    0.88034
  1 Pd    0.00010   -0.00011   -0.13447
  2 Pd   -0.00008    0.03846    0.34246
  3 O    -1.44104   -0.00106   -0.73428
  4 O     1.44123   -0.00112   -0.73440
  5 O    -0.00033   -0.05641   -1.18099
  6 O     0.00046    0.00139    1.10442
  7 Pd   -0.00432   -0.02780    0.24432
  8 Pd   -0.00258    0.15053    0.70830
  9 O    -1.18760   -0.00063    0.09455
 10 O     1.18833    0.00038    0.09444
 11 O    -0.00696    0.02110   -0.35608
 12 O     0.00042   -0.18729   -0.03528
 13 Pd   -0.00425    0.02393   -0.22646
 14 Pd   -0.00209   -0.02115   -0.03012
 15 O    -0.01608    0.00521    0.00940
 16 O     0.00132    0.00849    0.02585
 17 O    -0.01341   -0.01366   -0.19112
 18 O     0.02639   -0.00541    0.02152
 19 Pd    0.00384   -0.01913   -0.03822
 20 Ir   -0.02001   -0.24058   -1.41803
 21 O    -0.22002    0.26039    0.38919
 22 O     0.21314    0.26868    0.38881
 23 O    -0.00311    0.02894    0.14580
 24 O     0.00006    0.00069    0.86169
 25 Pd    0.00124   -0.02605   -0.13823
 26 Pd    0.00007   -0.00228    0.35191
 27 O    -1.44843    0.01590   -0.73367
 28 O     1.44873    0.01568   -0.73358
 29 O    -0.00215    0.02863   -1.19102
 30 O     0.00030   -0.00509    1.14273
 31 Pd   -0.00341   -0.00338    0.23065
 32 Pd   -0.00855   -0.08867    0.46097
 33 O    -1.19828   -0.01026    0.07516
 34 O     1.20066   -0.00705    0.07539
 35 O    -0.00223   -0.02737   -0.35622
 36 O    -0.00158    0.08294    0.22817
 37 Pd    0.00440    0.11909   -0.12696
 38 Pd    0.00229    0.00101    0.00633
 39 O     0.02926    0.00492    0.01837
 40 O    -0.03573    0.00469    0.01818
 41 O    -0.02253   -0.09480   -0.29272
 42 O    -0.00282    0.02771    0.03552
 43 Pd    0.00055   -0.00091   -0.27351
 44 Pd    0.00371    0.09649   -1.32177
 45 O    -0.25702    0.09470    0.71533
 46 O     0.26664    0.11949    0.70825
 47 O    -0.00647   -0.00041    0.20630
 48 O    -0.00053    0.01616    0.88023
 49 Pd    0.00077    0.03662   -0.12980
 50 Pd   -0.00025   -0.03726    0.34754
 51 O    -1.45004   -0.01422   -0.73676
 52 O     1.45031   -0.01404   -0.73674
 53 O     0.00029    0.00335   -1.21439
 54 O     0.00095    0.01050    1.09558
 55 Pd   -0.00382    0.01158    0.26274
 56 Pd   -0.00168    0.00747    0.51233
 57 O    -1.19445    0.01739    0.08917
 58 O     1.19642    0.01275    0.09044
 59 O    -0.00785    0.05218   -0.34428
 60 O     0.00429    0.07428   -0.14899
 61 Pd    0.01154   -0.00955   -0.16766
 62 Pd   -0.00362    0.00729   -0.01152
 63 O     0.00556   -0.00926    0.00598
 64 O    -0.01049   -0.00987    0.00948
 65 O    -0.00361   -0.03216   -0.00894
 66 O    -0.00066    0.00747   -0.01249
 67 Pd   -0.00178   -0.02549   -0.18406
 68 Pd    0.00610    0.06854   -0.13335
 69 O    -0.14647   -0.39288    0.55014
 70 O     0.13919   -0.39200    0.56046
 71 O    -0.00076    0.01408    0.10364
 72 N     0.06328    0.02515    0.22841
 73 N    -0.04790    0.14441   -0.09880
 74 O     0.04128    0.00826   -0.06002
 75 O    -0.04195   -0.06077    0.13529

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd 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      3.141754    3.284567   23.989886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266296    1.402922   25.248162    ( 0.0000,  0.0000,  0.0000)
  74 O      3.162373    1.819124   26.311393    ( 0.0000,  0.0000,  0.0000)
  75 O      3.084034    4.107706   24.784671    ( 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  05:16:14  -3.55   +inf  -358.648353    3      1      
iter:   2  05:21:01  -3.78  -3.13  -358.715300    4      1      
iter:   3  05:25:47  -3.96  -2.51  -358.742305    4      1      
iter:   4  05:30:34  -4.34  -2.52  -358.635589    3      1      
iter:   5  05:35:21  -4.82  -3.35  -358.629583    3      1      
iter:   6  05:40:08  -5.49  -3.63  -358.630293    3      1      
iter:   7  05:44:54  -5.71  -4.11  -358.629569    2      1      
iter:   8  05:49:41  -5.73  -3.88  -358.629651    2      1      
iter:   9  05:54:27  -5.68  -4.11  -358.630056    2      1      
iter:  10  05:59:13  -6.18  -4.10  -358.629357    2      1      
iter:  11  06:04:00  -6.31  -4.39  -358.629441    2      1      
iter:  12  06:08:46  -6.78  -4.43  -358.629657    2      1      
iter:  13  06:13:31  -7.09  -4.44  -358.629525    2      1      
iter:  14  06:18:17  -7.24  -4.93  -358.629592    2      1      
iter:  15  06:23:03  -7.46  -4.90  -358.629439    2      1      

Converged after 15 iterations.

Dipole moment: (-56.832286, -54.838678, 1.229013) |e|*Ang

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

Kinetic:        +64.035120
Potential:     -268.411349
External:        +0.000000
XC:            -175.230841
Entropy (-ST):   -2.201751
Local:          +22.078507
--------------------------
Free energy:   -359.730314
Extrapolated:  -358.629439

Fermi level: -5.82552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.88794    0.14471
  0   345     -5.88069    0.14101
  0   346     -5.85460    0.12716
  0   347     -5.79609    0.09488

  1   344     -5.83952    0.23776
  1   345     -5.81333    0.20870
  1   346     -5.81169    0.20688
  1   347     -5.79784    0.19167



Forces in eV/Ang:
  0 O    -0.00011   -0.02140    0.88006
  1 Pd    0.00010   -0.00048   -0.13363
  2 Pd   -0.00008    0.03839    0.34282
  3 O    -1.44108   -0.00132   -0.73438
  4 O     1.44127   -0.00138   -0.73450
  5 O    -0.00034   -0.05639   -1.18114
  6 O     0.00046    0.00129    1.10562
  7 Pd   -0.00431   -0.02817    0.24457
  8 Pd   -0.00257    0.15027    0.70883
  9 O    -1.18770   -0.00099    0.09443
 10 O     1.18843    0.00002    0.09432
 11 O    -0.00693    0.02100   -0.35676
 12 O     0.00044   -0.18797   -0.03574
 13 Pd   -0.00420    0.02379   -0.22747
 14 Pd   -0.00210   -0.02121   -0.03119
 15 O    -0.01616    0.00492    0.00924
 16 O     0.00140    0.00822    0.02566
 17 O    -0.01330   -0.01426   -0.19252
 18 O     0.02632   -0.00540    0.02182
 19 Pd    0.00386   -0.01930   -0.03799
 20 Ir   -0.01965   -0.23855   -1.41355
 21 O    -0.21951    0.26049    0.38892
 22 O     0.21261    0.26885    0.38843
 23 O    -0.00295    0.02909    0.14850
 24 O     0.00006    0.00081    0.86154
 25 Pd    0.00124   -0.02580   -0.13741
 26 Pd    0.00007   -0.00197    0.35245
 27 O    -1.44846    0.01610   -0.73380
 28 O     1.44875    0.01588   -0.73372
 29 O    -0.00215    0.02868   -1.19092
 30 O     0.00029   -0.00476    1.14350
 31 Pd   -0.00341   -0.00307    0.23092
 32 Pd   -0.00852   -0.08819    0.46125
 33 O    -1.19840   -0.00995    0.07511
 34 O     1.20078   -0.00674    0.07535
 35 O    -0.00223   -0.02700   -0.35684
 36 O    -0.00159    0.08325    0.22842
 37 Pd    0.00435    0.11970   -0.12832
 38 Pd    0.00228    0.00139    0.00500
 39 O     0.02933    0.00514    0.01812
 40 O    -0.03578    0.00493    0.01789
 41 O    -0.02259   -0.09546   -0.29432
 42 O    -0.00287    0.02767    0.03579
 43 Pd    0.00020   -0.00124   -0.27357
 44 Pd    0.00458    0.10037   -1.32703
 45 O    -0.25653    0.09449    0.71331
 46 O     0.26647    0.12013    0.70868
 47 O    -0.00644   -0.00029    0.20756
 48 O    -0.00053    0.01605    0.88014
 49 Pd    0.00076    0.03676   -0.12881
 50 Pd   -0.00025   -0.03750    0.34810
 51 O    -1.45015   -0.01415   -0.73670
 52 O     1.45043   -0.01397   -0.73669
 53 O     0.00030    0.00329   -1.21451
 54 O     0.00094    0.01028    1.09616
 55 Pd   -0.00382    0.01164    0.26294
 56 Pd   -0.00167    0.00717    0.51271
 57 O    -1.19464    0.01747    0.08917
 58 O     1.19661    0.01283    0.09044
 59 O    -0.00782    0.05189   -0.34491
 60 O     0.00426    0.07454   -0.14916
 61 Pd    0.01151   -0.00948   -0.16906
 62 Pd   -0.00362    0.00695   -0.01280
 63 O     0.00557   -0.00915    0.00570
 64 O    -0.01049   -0.00977    0.00918
 65 O    -0.00363   -0.03246   -0.01041
 66 O    -0.00073    0.00758   -0.01222
 67 Pd   -0.00189   -0.02537   -0.18403
 68 Pd    0.00610    0.06875   -0.13327
 69 O    -0.14652   -0.39275    0.55189
 70 O     0.13916   -0.39184    0.56221
 71 O    -0.00076    0.01417    0.10473
 72 N     0.05795   -0.08329    0.14430
 73 N     0.02110    0.09488   -0.26199
 74 O     0.02541    0.07487    0.07973
 75 O    -0.04449    0.02446    0.23475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd 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      3.145888    3.276638   23.994258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.263522    1.408461   25.242859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.163887    1.823180   26.310328    ( 0.0000,  0.0000,  0.0000)
  75 O      3.081736    4.105760   24.786608    ( 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  06:59:32  -3.35   +inf  -358.710011    3      1      
iter:   2  07:04:19  -2.92  -2.60  -362.452631    4      1      
iter:   3  07:09:06  -3.03  -1.80  -358.898986    4      1      
iter:   4  07:13:53  -3.41  -2.31  -358.838274    3      1      
iter:   5  07:18:39  -3.94  -2.39  -358.650013    3      1      
iter:   6  07:23:26  -4.54  -3.19  -358.634197    3      1      
iter:   7  07:28:13  -5.13  -3.43  -358.636949    3      1      
iter:   8  07:33:00  -5.43  -3.61  -358.634605    2      1      
iter:   9  07:37:47  -5.74  -3.93  -358.633950    2      1      
iter:  10  07:42:34  -5.95  -3.82  -358.635384    2      1      
iter:  11  07:47:21  -5.84  -3.63  -358.633676    3      1      
iter:  12  07:52:07  -5.67  -3.74  -358.634967    2      1      
iter:  13  07:56:54  -5.99  -3.88  -358.633382    2      1      
iter:  14  08:01:41  -6.18  -4.29  -358.633540    2      1      
iter:  15  08:06:27  -6.36  -4.59  -358.633546    2      1      
iter:  16  08:11:14  -6.66  -4.67  -358.633490    2      1      
iter:  17  08:16:00  -6.98  -4.56  -358.633415    2      1      
iter:  18  08:20:45  -7.29  -4.48  -358.633670    2      1      
iter:  19  08:25:29  -7.77  -4.57  -358.633458    2      1      

Converged after 19 iterations.

Dipole moment: (-56.831227, -54.825365, 1.203061) |e|*Ang

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

Kinetic:        +63.460157
Potential:     -267.940577
External:        +0.000000
XC:            -175.110461
Entropy (-ST):   -2.201024
Local:          +22.057935
--------------------------
Free energy:   -359.733970
Extrapolated:  -358.633458

Fermi level: -5.84739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.91093    0.14527
  0   345     -5.90266    0.14106
  0   346     -5.87641    0.12712
  0   347     -5.81796    0.09488

  1   344     -5.86151    0.23789
  1   345     -5.83533    0.20884
  1   346     -5.83351    0.20683
  1   347     -5.81961    0.19156



Forces in eV/Ang:
  0 O    -0.00011   -0.02133    0.88075
  1 Pd    0.00009   -0.00038   -0.13401
  2 Pd   -0.00008    0.03841    0.34151
  3 O    -1.44066   -0.00124   -0.73409
  4 O     1.44085   -0.00130   -0.73421
  5 O    -0.00033   -0.05633   -1.18138
  6 O     0.00046    0.00131    1.10393
  7 Pd   -0.00433   -0.02805    0.24381
  8 Pd   -0.00257    0.15014    0.70840
  9 O    -1.18759   -0.00089    0.09410
 10 O     1.18832    0.00013    0.09400
 11 O    -0.00697    0.02102   -0.35620
 12 O     0.00044   -0.18839   -0.03636
 13 Pd   -0.00417    0.02409   -0.22731
 14 Pd   -0.00206   -0.02130   -0.03015
 15 O    -0.01617    0.00498    0.00925
 16 O     0.00142    0.00830    0.02569
 17 O    -0.01319   -0.01545   -0.19000
 18 O     0.02648   -0.00538    0.02112
 19 Pd    0.00396   -0.01950   -0.03791
 20 Ir   -0.01963   -0.23292   -1.41811
 21 O    -0.21993    0.26000    0.38681
 22 O     0.21305    0.26849    0.38613
 23 O    -0.00275    0.02835    0.14206
 24 O     0.00006    0.00074    0.86218
 25 Pd    0.00123   -0.02595   -0.13776
 26 Pd    0.00007   -0.00207    0.35111
 27 O    -1.44806    0.01601   -0.73353
 28 O     1.44835    0.01580   -0.73344
 29 O    -0.00214    0.02867   -1.19119
 30 O     0.00030   -0.00486    1.14199
 31 Pd   -0.00341   -0.00320    0.23014
 32 Pd   -0.00850   -0.08833    0.46069
 33 O    -1.19832   -0.01007    0.07480
 34 O     1.20068   -0.00687    0.07504
 35 O    -0.00223   -0.02713   -0.35643
 36 O    -0.00164    0.08335    0.22827
 37 Pd    0.00434    0.11978   -0.12813
 38 Pd    0.00225    0.00130    0.00620
 39 O     0.02957    0.00510    0.01830
 40 O    -0.03603    0.00491    0.01804
 41 O    -0.02238   -0.09691   -0.28829
 42 O    -0.00284    0.02788    0.03525
 43 Pd    0.00024   -0.00091   -0.27331
 44 Pd    0.00479    0.10260   -1.32434
 45 O    -0.25740    0.09509    0.70927
 46 O     0.26770    0.12167    0.70787
 47 O    -0.00635    0.00082    0.20168
 48 O    -0.00053    0.01605    0.88077
 49 Pd    0.00075    0.03678   -0.12922
 50 Pd   -0.00025   -0.03741    0.34674
 51 O    -1.44970   -0.01415   -0.73650
 52 O     1.44998   -0.01397   -0.73649
 53 O     0.00031    0.00329   -1.21485
 54 O     0.00095    0.01034    1.09472
 55 Pd   -0.00382    0.01166    0.26223
 56 Pd   -0.00165    0.00735    0.51230
 57 O    -1.19454    0.01749    0.08883
 58 O     1.19650    0.01285    0.09011
 59 O    -0.00785    0.05201   -0.34443
 60 O     0.00424    0.07457   -0.14982
 61 Pd    0.01151   -0.00910   -0.16873
 62 Pd   -0.00352    0.00710   -0.01161
 63 O     0.00577   -0.00917    0.00585
 64 O    -0.01069   -0.00979    0.00935
 65 O    -0.00372   -0.03200   -0.00764
 66 O    -0.00069    0.00751   -0.01292
 67 Pd   -0.00191   -0.02592   -0.18461
 68 Pd    0.00613    0.06750   -0.13422
 69 O    -0.14701   -0.39311    0.54836
 70 O     0.13961   -0.39227    0.55883
 71 O    -0.00081    0.01403    0.10048
 72 N     0.02621    0.18089    0.28561
 73 N    -0.01717    0.16628   -0.00745
 74 O     0.04500   -0.03953   -0.16311
 75 O    -0.02103   -0.15249    0.04339

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.149975    3.271362   24.001555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.259930    1.415929   25.240067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165883    1.826385   26.305860    ( 0.0000,  0.0000,  0.0000)
  75 O      3.079467    4.100734   24.786127    ( 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  08:38:15  -3.23   +inf  -358.991111    4      1      
iter:   2  08:43:03  -2.48  -2.39  -365.003891    37     1      
iter:   3  08:47:51  -2.70  -1.65  -359.688376    35     1      
iter:   4  08:52:39  -3.01  -2.05  -359.355994    4      1      
iter:   5  08:57:27  -3.56  -2.07  -358.673214    3      1      
iter:   6  09:02:13  -4.00  -2.75  -358.652920    3      1      
iter:   7  09:07:00  -4.57  -3.26  -358.641384    3      1      
iter:   8  09:11:46  -5.19  -3.26  -358.640346    3      1      
iter:   9  09:16:33  -5.57  -3.52  -358.639497    2      1      
iter:  10  09:21:20  -5.46  -3.56  -358.640265    2      1      
iter:  11  09:26:07  -5.26  -3.50  -358.637962    3      1      
iter:  12  09:30:53  -5.29  -3.36  -358.637766    3      1      
iter:  13  09:35:40  -5.93  -3.96  -358.636895    3      1      
iter:  14  09:40:27  -6.09  -4.03  -358.637025    3      1      
iter:  15  09:45:14  -6.19  -4.29  -358.637286    2      1      
iter:  16  09:50:01  -6.45  -4.44  -358.637167    2      1      
iter:  17  09:54:47  -7.07  -4.60  -358.637209    2      1      
iter:  18  09:59:33  -7.16  -4.50  -358.637486    2      1      
iter:  19  10:04:17  -7.51  -4.45  -358.637369    2      1      

Converged after 19 iterations.

Dipole moment: (-56.831540, -54.822818, 1.215562) |e|*Ang

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

Kinetic:        +64.325383
Potential:     -268.594380
External:        +0.000000
XC:            -175.364213
Entropy (-ST):   -2.199834
Local:          +22.095757
--------------------------
Free energy:   -359.737286
Extrapolated:  -358.637369

Fermi level: -5.83631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.90073    0.14571
  0   345     -5.89175    0.14114
  0   346     -5.86529    0.12710
  0   347     -5.80658    0.09471

  1   344     -5.85038    0.23783
  1   345     -5.82464    0.20926
  1   346     -5.82264    0.20705
  1   347     -5.80878    0.19182



Forces in eV/Ang:
  0 O    -0.00011   -0.02128    0.87910
  1 Pd    0.00009   -0.00070   -0.13462
  2 Pd   -0.00008    0.03845    0.33896
  3 O    -1.43999   -0.00144   -0.73571
  4 O     1.44018   -0.00150   -0.73583
  5 O    -0.00033   -0.05631   -1.18249
  6 O     0.00047    0.00137    1.11111
  7 Pd   -0.00434   -0.02832    0.24645
  8 Pd   -0.00257    0.14997    0.71075
  9 O    -1.18782   -0.00118    0.09471
 10 O     1.18855   -0.00016    0.09460
 11 O    -0.00701    0.02106   -0.35466
 12 O     0.00045   -0.18887   -0.03541
 13 Pd   -0.00417    0.02442   -0.22494
 14 Pd   -0.00202   -0.02120   -0.02807
 15 O    -0.01635    0.00472    0.01012
 16 O     0.00161    0.00805    0.02656
 17 O    -0.01315   -0.01636   -0.18903
 18 O     0.02684   -0.00525    0.02126
 19 Pd    0.00397   -0.02043   -0.03480
 20 Ir   -0.01910   -0.22921   -1.40826
 21 O    -0.22119    0.25909    0.39265
 22 O     0.21434    0.26761    0.39188
 23 O    -0.00256    0.02884    0.14808
 24 O     0.00006    0.00084    0.86074
 25 Pd    0.00123   -0.02566   -0.13837
 26 Pd    0.00007   -0.00182    0.34872
 27 O    -1.44740    0.01626   -0.73515
 28 O     1.44769    0.01605   -0.73506
 29 O    -0.00217    0.02875   -1.19231
 30 O     0.00031   -0.00454    1.14851
 31 Pd   -0.00340   -0.00286    0.23274
 32 Pd   -0.00848   -0.08794    0.46279
 33 O    -1.19860   -0.00972    0.07545
 34 O     1.20096   -0.00651    0.07570
 35 O    -0.00223   -0.02683   -0.35505
 36 O    -0.00159    0.08309    0.22988
 37 Pd    0.00429    0.12033   -0.12588
 38 Pd    0.00226    0.00155    0.00825
 39 O     0.02949    0.00541    0.01914
 40 O    -0.03599    0.00523    0.01883
 41 O    -0.02215   -0.09852   -0.28715
 42 O    -0.00276    0.02830    0.03508
 43 Pd   -0.00028   -0.00046   -0.27247
 44 Pd    0.00577    0.10585   -1.32994
 45 O    -0.25957    0.09734    0.71630
 46 O     0.27049    0.12483    0.71873
 47 O    -0.00632    0.00040    0.20616
 48 O    -0.00053    0.01590    0.87929
 49 Pd    0.00075    0.03680   -0.12967
 50 Pd   -0.00025   -0.03769    0.34431
 51 O    -1.44910   -0.01419   -0.73798
 52 O     1.44938   -0.01401   -0.73797
 53 O     0.00032    0.00323   -1.21609
 54 O     0.00095    0.00994    1.10137
 55 Pd   -0.00382    0.01159    0.26472
 56 Pd   -0.00163    0.00702    0.51468
 57 O    -1.19487    0.01745    0.08943
 58 O     1.19683    0.01280    0.09071
 59 O    -0.00789    0.05168   -0.34285
 60 O     0.00420    0.07489   -0.14897
 61 Pd    0.01146   -0.00938   -0.16654
 62 Pd   -0.00348    0.00673   -0.00951
 63 O     0.00575   -0.00922    0.00668
 64 O    -0.01067   -0.00984    0.01020
 65 O    -0.00387   -0.03153   -0.00587
 66 O    -0.00025    0.00702   -0.01283
 67 Pd   -0.00198   -0.02608   -0.18349
 68 Pd    0.00622    0.06778   -0.13035
 69 O    -0.14843   -0.39452    0.54847
 70 O     0.14092   -0.39372    0.55921
 71 O    -0.00088    0.01440    0.10477
 72 N     0.07133   -0.16078   -0.03707
 73 N    -0.04397    0.02833   -0.31812
 74 O     0.00303    0.07483    0.18370
 75 O    -0.04095    0.16387    0.34728

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.155314    3.261089   24.006453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254969    1.423554   25.233872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167640    1.831708   26.304068    ( 0.0000,  0.0000,  0.0000)
  75 O      3.076624    4.097243   24.787983    ( 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  10:23:01  -3.03   +inf  -359.537185    3      1      
iter:   2  10:27:48  -1.77  -2.01  -399.718439    2      1      
iter:   3  10:32:35  -2.24  -1.30  -360.168532    4      1      
iter:   4  10:37:29  -2.79  -2.06  -358.779553    4      1      
iter:   5  10:42:16  -3.30  -2.59  -358.727220    3      1      
iter:   6  10:47:04  -3.57  -2.62  -358.656244    3      1      
iter:   7  10:51:52  -4.14  -3.13  -358.649219    3      1      
iter:   8  10:56:40  -4.62  -3.01  -358.659938    3      1      
iter:   9  11:01:28  -4.91  -3.18  -358.649943    3      1      
iter:  10  11:06:15  -5.30  -3.32  -358.647118    2      1      
iter:  11  11:11:03  -5.27  -3.49  -358.644770    3      1      
iter:  12  11:15:52  -5.31  -3.69  -358.645556    2      1      
iter:  13  11:20:39  -5.37  -3.47  -358.641741    2      1      
iter:  14  11:25:27  -5.54  -3.90  -358.642874    3      1      
iter:  15  11:30:14  -6.07  -3.96  -358.642009    3      1      
iter:  16  11:35:02  -6.27  -4.15  -358.641943    2      1      
iter:  17  11:39:49  -6.49  -4.44  -358.641968    2      1      
iter:  18  11:44:36  -6.77  -4.54  -358.642365    2      1      
iter:  19  11:49:23  -7.17  -4.24  -358.642051    2      1      
iter:  20  11:54:10  -7.17  -4.64  -358.642156    2      1      
iter:  21  11:58:58  -7.26  -4.68  -358.642102    2      1      
iter:  22  12:03:45  -7.16  -4.32  -358.642340    2      1      
iter:  23  12:08:31  -7.20  -4.52  -358.642086    2      1      
iter:  24  12:13:16  -7.50  -4.98  -358.642129    2      1      

Converged after 24 iterations.

Dipole moment: (-56.830603, -54.806923, 1.187457) |e|*Ang

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

Kinetic:        +63.945992
Potential:     -268.291350
External:        +0.000000
XC:            -175.268784
Entropy (-ST):   -2.199139
Local:          +22.071581
--------------------------
Free energy:   -359.741699
Extrapolated:  -358.642129

Fermi level: -5.86045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.92633    0.14644
  0   345     -5.91585    0.14112
  0   346     -5.88947    0.12712
  0   347     -5.83118    0.09496

  1   344     -5.87470    0.23802
  1   345     -5.84884    0.20933
  1   346     -5.84653    0.20677
  1   347     -5.83260    0.19147



Forces in eV/Ang:
  0 O    -0.00010   -0.02131    0.88081
  1 Pd    0.00008   -0.00052   -0.13401
  2 Pd   -0.00008    0.03840    0.34270
  3 O    -1.44159   -0.00133   -0.73399
  4 O     1.44178   -0.00139   -0.73411
  5 O    -0.00034   -0.05622   -1.18156
  6 O     0.00046    0.00128    1.10445
  7 Pd   -0.00433   -0.02814    0.24429
  8 Pd   -0.00256    0.14972    0.70914
  9 O    -1.18767   -0.00095    0.09483
 10 O     1.18840    0.00007    0.09472
 11 O    -0.00696    0.02102   -0.35637
 12 O     0.00049   -0.18958   -0.03632
 13 Pd   -0.00407    0.02512   -0.22795
 14 Pd   -0.00205   -0.02143   -0.02990
 15 O    -0.01625    0.00507    0.00940
 16 O     0.00148    0.00844    0.02590
 17 O    -0.01300   -0.01734   -0.19057
 18 O     0.02650   -0.00536    0.02148
 19 Pd    0.00410   -0.01976   -0.03368
 20 Ir   -0.01872   -0.22644   -1.40235
 21 O    -0.22069    0.26071    0.38925
 22 O     0.21370    0.26940    0.38814
 23 O    -0.00241    0.02930    0.14727
 24 O     0.00007    0.00077    0.86231
 25 Pd    0.00122   -0.02599   -0.13774
 26 Pd    0.00007   -0.00197    0.35233
 27 O    -1.44900    0.01608   -0.73346
 28 O     1.44929    0.01587   -0.73338
 29 O    -0.00214    0.02868   -1.19107
 30 O     0.00030   -0.00474    1.14225
 31 Pd   -0.00340   -0.00309    0.23059
 32 Pd   -0.00845   -0.08807    0.46075
 33 O    -1.19846   -0.01005    0.07556
 34 O     1.20081   -0.00685    0.07581
 35 O    -0.00224   -0.02701   -0.35661
 36 O    -0.00172    0.08396    0.22971
 37 Pd    0.00421    0.12032   -0.12929
 38 Pd    0.00222    0.00128    0.00629
 39 O     0.02983    0.00504    0.01827
 40 O    -0.03627    0.00487    0.01798
 41 O    -0.02248   -0.09905   -0.28847
 42 O    -0.00293    0.02784    0.03604
 43 Pd   -0.00056   -0.00177   -0.26963
 44 Pd    0.00675    0.11281   -1.34247
 45 O    -0.25683    0.09500    0.70617
 46 O     0.26780    0.12352    0.71051
 47 O    -0.00639   -0.00011    0.20183
 48 O    -0.00053    0.01600    0.88091
 49 Pd    0.00074    0.03693   -0.12914
 50 Pd   -0.00025   -0.03749    0.34795
 51 O    -1.45066   -0.01413   -0.73638
 52 O     1.45094   -0.01395   -0.73636
 53 O     0.00031    0.00326   -1.21509
 54 O     0.00094    0.01024    1.09501
 55 Pd   -0.00382    0.01165    0.26261
 56 Pd   -0.00161    0.00734    0.51282
 57 O    -1.19469    0.01756    0.08959
 58 O     1.19665    0.01292    0.09087
 59 O    -0.00786    0.05188   -0.34457
 60 O     0.00423    0.07471   -0.14974
 61 Pd    0.01145   -0.00907   -0.16973
 62 Pd   -0.00347    0.00722   -0.01157
 63 O     0.00597   -0.00911    0.00584
 64 O    -0.01087   -0.00977    0.00939
 65 O    -0.00372   -0.03273   -0.00824
 66 O    -0.00070    0.00776   -0.01234
 67 Pd   -0.00217   -0.02603   -0.18430
 68 Pd    0.00609    0.06840   -0.13332
 69 O    -0.14810   -0.39356    0.55090
 70 O     0.14060   -0.39257    0.56125
 71 O    -0.00080    0.01523    0.10100
 72 N     0.06287    0.01681    0.16152
 73 N    -0.04160    0.10322   -0.05240
 74 O     0.00689   -0.02622   -0.02118
 75 O    -0.01454   -0.04482    0.15401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.160958    3.251719   24.013889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249697    1.432380   25.229434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169468    1.836426   26.300691    ( 0.0000,  0.0000,  0.0000)
  75 O      3.073853    4.091456   24.788539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:49  -3.13   +inf  -358.681336    3      1      
iter:   2  12:28:36  -3.23  -2.86  -359.685517    4      1      
iter:   3  12:33:23  -3.50  -1.99  -358.735152    4      1      
iter:   4  12:38:10  -3.95  -2.58  -358.660525    3      1      
iter:   5  12:42:57  -4.70  -2.93  -358.645841    3      1      
iter:   6  12:47:44  -5.04  -3.52  -358.646796    3      1      
iter:   7  12:52:31  -5.33  -3.97  -358.645786    2      1      
iter:   8  12:57:17  -5.41  -3.90  -358.645532    3      1      
iter:   9  13:02:04  -5.42  -3.93  -358.645003    2      1      
iter:  10  13:06:51  -5.66  -3.74  -358.645614    2      1      
iter:  11  13:11:38  -5.88  -3.97  -358.644497    2      1      
iter:  12  13:16:26  -6.02  -4.20  -358.645053    2      1      
iter:  13  13:21:13  -6.49  -4.39  -358.644820    2      1      
iter:  14  13:26:02  -6.86  -4.70  -358.645041    2      1      
iter:  15  13:30:50  -7.00  -4.54  -358.644893    2      1      
iter:  16  13:35:36  -7.02  -4.46  -358.644844    2      1      
iter:  17  13:40:23  -7.36  -4.64  -358.644964    2      1      
iter:  18  13:45:10  -7.74  -4.83  -358.644912    2      1      

Converged after 18 iterations.

Dipole moment: (-56.830179, -54.797460, 1.180980) |e|*Ang

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

Kinetic:        +64.381672
Potential:     -268.612330
External:        +0.000000
XC:            -175.393556
Entropy (-ST):   -2.198138
Local:          +22.078371
--------------------------
Free energy:   -359.743981
Extrapolated:  -358.644912

Fermi level: -5.86590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.93312    0.14711
  0   345     -5.92139    0.14117
  0   346     -5.89485    0.12709
  0   347     -5.83652    0.09491

  1   344     -5.88006    0.23793
  1   345     -5.85455    0.20963
  1   346     -5.85198    0.20679
  1   347     -5.83810    0.19153



Forces in eV/Ang:
  0 O    -0.00010   -0.02127    0.88064
  1 Pd    0.00008   -0.00032   -0.13388
  2 Pd   -0.00008    0.03843    0.34220
  3 O    -1.44114   -0.00117   -0.73409
  4 O     1.44133   -0.00123   -0.73422
  5 O    -0.00034   -0.05617   -1.18132
  6 O     0.00046    0.00135    1.10494
  7 Pd   -0.00434   -0.02791    0.24463
  8 Pd   -0.00256    0.14956    0.70965
  9 O    -1.18769   -0.00078    0.09429
 10 O     1.18842    0.00024    0.09419
 11 O    -0.00697    0.02112   -0.35624
 12 O     0.00048   -0.19037   -0.03690
 13 Pd   -0.00404    0.02570   -0.22837
 14 Pd   -0.00205   -0.02134   -0.03018
 15 O    -0.01639    0.00513    0.00923
 16 O     0.00162    0.00853    0.02573
 17 O    -0.01291   -0.01873   -0.18983
 18 O     0.02658   -0.00520    0.02150
 19 Pd    0.00417   -0.01994   -0.03366
 20 Ir   -0.01814   -0.22125   -1.39929
 21 O    -0.22039    0.26057    0.38760
 22 O     0.21338    0.26936    0.38627
 23 O    -0.00202    0.02925    0.14580
 24 O     0.00007    0.00067    0.86205
 25 Pd    0.00122   -0.02620   -0.13759
 26 Pd    0.00007   -0.00214    0.35182
 27 O    -1.44856    0.01597   -0.73354
 28 O     1.44885    0.01576   -0.73346
 29 O    -0.00213    0.02865   -1.19060
 30 O     0.00030   -0.00493    1.14303
 31 Pd   -0.00339   -0.00323    0.23094
 32 Pd   -0.00842   -0.08831    0.46108
 33 O    -1.19849   -0.01015    0.07508
 34 O     1.20083   -0.00696    0.07534
 35 O    -0.00224   -0.02720   -0.35651
 36 O    -0.00178    0.08366    0.23025
 37 Pd    0.00413    0.12069   -0.13007
 38 Pd    0.00221    0.00108    0.00586
 39 O     0.02983    0.00503    0.01811
 40 O    -0.03626    0.00487    0.01776
 41 O    -0.02230   -0.10114   -0.28667
 42 O    -0.00291    0.02780    0.03587
 43 Pd   -0.00085   -0.00186   -0.26990
 44 Pd    0.00751    0.11682   -1.34230
 45 O    -0.25714    0.09594    0.70355
 46 O     0.26857    0.12580    0.71234
 47 O    -0.00611    0.00080    0.20081
 48 O    -0.00053    0.01606    0.88064
 49 Pd    0.00073    0.03693   -0.12909
 50 Pd   -0.00025   -0.03737    0.34739
 51 O    -1.45016   -0.01418   -0.73655
 52 O     1.45044   -0.01400   -0.73654
 53 O     0.00032    0.00328   -1.21480
 54 O     0.00094    0.01035    1.09587
 55 Pd   -0.00382    0.01158    0.26295
 56 Pd   -0.00160    0.00761    0.51334
 57 O    -1.19469    0.01750    0.08913
 58 O     1.19665    0.01286    0.09042
 59 O    -0.00787    0.05197   -0.34441
 60 O     0.00419    0.07549   -0.14987
 61 Pd    0.01143   -0.00923   -0.17079
 62 Pd   -0.00346    0.00733   -0.01197
 63 O     0.00588   -0.00914    0.00577
 64 O    -0.01077   -0.00979    0.00931
 65 O    -0.00378   -0.03205   -0.00786
 66 O    -0.00072    0.00784   -0.01253
 67 Pd   -0.00218   -0.02632   -0.18296
 68 Pd    0.00611    0.06879   -0.13219
 69 O    -0.14812   -0.39441    0.55061
 70 O     0.14050   -0.39356    0.56112
 71 O    -0.00087    0.01467    0.10020
 72 N     0.04214   -0.06587   -0.03780
 73 N    -0.00934    0.01594   -0.17403
 74 O    -0.00829    0.01369    0.13114
 75 O    -0.03023    0.08797    0.28309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.166152    3.241636   24.019060    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244796    1.440433   25.224703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.171024    1.841506   26.298399    ( 0.0000,  0.0000,  0.0000)
  75 O      3.071028    4.086229   24.789701    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:46  -3.17   +inf  -358.669786    3      1      
iter:   2  14:02:34  -3.16  -2.77  -360.619224    4      1      
iter:   3  14:07:22  -3.40  -1.91  -358.693621    3      1      
iter:   4  14:12:08  -4.05  -2.68  -358.674270    3      1      
iter:   5  14:16:54  -4.60  -2.86  -358.652182    3      1      
iter:   6  14:21:40  -5.03  -3.58  -358.647733    3      1      
iter:   7  14:26:27  -5.42  -3.82  -358.648115    2      1      
iter:   8  14:31:13  -5.50  -3.97  -358.646943    2      1      
iter:   9  14:35:59  -5.47  -3.84  -358.646674    2      1      
iter:  10  14:40:45  -5.51  -4.04  -358.647661    2      1      
iter:  11  14:45:32  -5.88  -3.72  -358.646821    3      1      
iter:  12  14:50:18  -6.25  -4.05  -358.646454    2      1      
iter:  13  14:55:05  -6.37  -4.40  -358.646915    2      1      
iter:  14  14:59:51  -6.72  -4.44  -358.646481    2      1      
iter:  15  15:04:38  -6.92  -4.46  -358.646759    2      1      
iter:  16  15:09:24  -7.08  -4.63  -358.646617    2      1      
iter:  17  15:14:11  -7.45  -4.68  -358.646718    2      1      

Converged after 17 iterations.

Dipole moment: (-56.829303, -54.785646, 1.163410) |e|*Ang

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

Kinetic:        +64.226267
Potential:     -268.457085
External:        +0.000000
XC:            -175.387264
Entropy (-ST):   -2.197237
Local:          +22.069982
--------------------------
Free energy:   -359.745336
Extrapolated:  -358.646718

Fermi level: -5.88173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.95006    0.14766
  0   345     -5.93707    0.14109
  0   346     -5.91076    0.12713
  0   347     -5.85284    0.09517

  1   344     -5.89625    0.23834
  1   345     -5.87042    0.20968
  1   346     -5.86765    0.20661
  1   347     -5.85360    0.19118



Forces in eV/Ang:
  0 O    -0.00010   -0.02122    0.88141
  1 Pd    0.00007   -0.00030   -0.13538
  2 Pd   -0.00008    0.03841    0.34024
  3 O    -1.44162   -0.00114   -0.73373
  4 O     1.44181   -0.00121   -0.73386
  5 O    -0.00034   -0.05612   -1.18131
  6 O     0.00047    0.00133    1.09570
  7 Pd   -0.00434   -0.02787    0.24078
  8 Pd   -0.00256    0.14937    0.70658
  9 O    -1.18771   -0.00073    0.09321
 10 O     1.18844    0.00029    0.09312
 11 O    -0.00697    0.02111   -0.35690
 12 O     0.00049   -0.19088   -0.03783
 13 Pd   -0.00399    0.02602   -0.22928
 14 Pd   -0.00205   -0.02159   -0.02983
 15 O    -0.01634    0.00510    0.00888
 16 O     0.00156    0.00852    0.02550
 17 O    -0.01276   -0.02002   -0.18959
 18 O     0.02655   -0.00532    0.02173
 19 Pd    0.00423   -0.01998   -0.03248
 20 Ir   -0.01765   -0.21403   -1.39431
 21 O    -0.21958    0.26035    0.38471
 22 O     0.21255    0.26929    0.38303
 23 O    -0.00171    0.02850    0.14285
 24 O     0.00007    0.00065    0.86280
 25 Pd    0.00122   -0.02627   -0.13909
 26 Pd    0.00007   -0.00215    0.34986
 27 O    -1.44905    0.01593   -0.73320
 28 O     1.44934    0.01572   -0.73312
 29 O    -0.00212    0.02862   -1.19050
 30 O     0.00031   -0.00497    1.13371
 31 Pd   -0.00339   -0.00329    0.22705
 32 Pd   -0.00840   -0.08828    0.45767
 33 O    -1.19851   -0.01020    0.07400
 34 O     1.20084   -0.00702    0.07426
 35 O    -0.00224   -0.02723   -0.35717
 36 O    -0.00187    0.08477    0.22932
 37 Pd    0.00409    0.12091   -0.13097
 38 Pd    0.00218    0.00093    0.00626
 39 O     0.03012    0.00513    0.01781
 40 O    -0.03653    0.00498    0.01755
 41 O    -0.02229   -0.10192   -0.28420
 42 O    -0.00296    0.02780    0.03649
 43 Pd   -0.00107   -0.00193   -0.26822
 44 Pd    0.00803    0.11838   -1.33766
 45 O    -0.25798    0.09591    0.70017
 46 O     0.26974    0.12693    0.71239
 47 O    -0.00602    0.00189    0.19724
 48 O    -0.00053    0.01604    0.88140
 49 Pd    0.00072    0.03698   -0.13059
 50 Pd   -0.00024   -0.03734    0.34543
 51 O    -1.45063   -0.01416   -0.73624
 52 O     1.45091   -0.01398   -0.73623
 53 O     0.00033    0.00329   -1.21478
 54 O     0.00095    0.01041    1.08662
 55 Pd   -0.00382    0.01160    0.25901
 56 Pd   -0.00158    0.00769    0.51020
 57 O    -1.19466    0.01752    0.08803
 58 O     1.19662    0.01288    0.08932
 59 O    -0.00787    0.05201   -0.34511
 60 O     0.00418    0.07467   -0.15092
 61 Pd    0.01144   -0.00887   -0.17164
 62 Pd   -0.00343    0.00770   -0.01150
 63 O     0.00607   -0.00914    0.00567
 64 O    -0.01097   -0.00982    0.00931
 65 O    -0.00372   -0.03261   -0.00675
 66 O    -0.00095    0.00816   -0.01204
 67 Pd   -0.00227   -0.02666   -0.18158
 68 Pd    0.00611    0.06828   -0.13059
 69 O    -0.14768   -0.39425    0.55049
 70 O     0.14002   -0.39343    0.56102
 71 O    -0.00092    0.01469    0.09811
 72 N     0.02270    0.07762   -0.02204
 73 N     0.03378   -0.08641   -0.07414
 74 O    -0.01272   -0.00969    0.10057
 75 O    -0.01835    0.01998    0.20668

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.170833    3.233397   24.023760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240703    1.446674   25.221082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172333    1.846289   26.296335    ( 0.0000,  0.0000,  0.0000)
  75 O      3.068511    4.080609   24.790055    ( 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  15:29:13  -3.26   +inf  -358.815748    3      1      
iter:   2  15:34:00  -2.57  -2.44  -366.657675    2      1      
iter:   3  15:38:46  -3.08  -1.60  -358.814666    4      1      
iter:   4  15:43:32  -3.34  -2.42  -358.652493    3      1      
iter:   5  15:48:19  -4.01  -3.53  -358.651229    3      1      
iter:   6  15:53:05  -4.53  -3.66  -358.647177    3      1      
iter:   7  15:57:51  -5.08  -3.64  -358.649000    3      1      
iter:   8  16:02:37  -5.47  -3.98  -358.647258    2      1      
iter:   9  16:07:23  -5.54  -3.87  -358.647899    2      1      
iter:  10  16:12:09  -5.84  -3.89  -358.646737    2      1      
iter:  11  16:16:55  -5.85  -3.68  -358.647164    2      1      
iter:  12  16:21:41  -6.04  -4.27  -358.646688    2      1      
iter:  13  16:26:28  -6.21  -4.37  -358.646846    2      1      
iter:  14  16:31:13  -6.69  -4.39  -358.646714    2      1      
iter:  15  16:35:59  -6.75  -4.57  -358.646959    2      1      
iter:  16  16:40:44  -7.26  -4.55  -358.646756    2      1      
iter:  17  16:45:30  -7.21  -4.48  -358.646932    2      1      
iter:  18  16:50:15  -7.41  -4.67  -358.646832    2      1      

Converged after 18 iterations.

Dipole moment: (-56.828830, -54.775976, 1.150847) |e|*Ang

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

Kinetic:        +64.287249
Potential:     -268.484006
External:        +0.000000
XC:            -175.427588
Entropy (-ST):   -2.196671
Local:          +22.075848
--------------------------
Free energy:   -359.745168
Extrapolated:  -358.646832

Fermi level: -5.89122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.96048    0.14812
  0   345     -5.94672    0.14118
  0   346     -5.92003    0.12701
  0   347     -5.86179    0.09488

  1   344     -5.90535    0.23789
  1   345     -5.88017    0.20996
  1   346     -5.87721    0.20668
  1   347     -5.86335    0.19145



Forces in eV/Ang:
  0 O    -0.00010   -0.02122    0.88149
  1 Pd    0.00007   -0.00003   -0.13386
  2 Pd   -0.00008    0.03844    0.34105
  3 O    -1.44101   -0.00095   -0.73412
  4 O     1.44120   -0.00101   -0.73425
  5 O    -0.00035   -0.05609   -1.18133
  6 O     0.00047    0.00133    1.10419
  7 Pd   -0.00435   -0.02766    0.24484
  8 Pd   -0.00256    0.14922    0.70989
  9 O    -1.18787   -0.00048    0.09402
 10 O     1.18861    0.00055    0.09393
 11 O    -0.00700    0.02113   -0.35566
 12 O     0.00051   -0.19144   -0.03781
 13 Pd   -0.00403    0.02679   -0.22841
 14 Pd   -0.00200   -0.02149   -0.02969
 15 O    -0.01647    0.00524    0.00898
 16 O     0.00171    0.00869    0.02551
 17 O    -0.01285   -0.02124   -0.18857
 18 O     0.02670   -0.00510    0.02149
 19 Pd    0.00438   -0.02021   -0.03182
 20 Ir   -0.01698   -0.20981   -1.39015
 21 O    -0.22023    0.26025    0.38581
 22 O     0.21317    0.26920    0.38397
 23 O    -0.00155    0.02898    0.14250
 24 O     0.00007    0.00056    0.86268
 25 Pd    0.00121   -0.02660   -0.13757
 26 Pd    0.00007   -0.00235    0.35051
 27 O    -1.44844    0.01574   -0.73359
 28 O     1.44872    0.01553   -0.73351
 29 O    -0.00213    0.02866   -1.19049
 30 O     0.00031   -0.00512    1.14284
 31 Pd   -0.00338   -0.00347    0.23112
 32 Pd   -0.00837   -0.08866    0.46104
 33 O    -1.19874   -0.01050    0.07488
 34 O     1.20106   -0.00732    0.07514
 35 O    -0.00225   -0.02742   -0.35592
 36 O    -0.00185    0.08356    0.23082
 37 Pd    0.00406    0.12076   -0.13047
 38 Pd    0.00217    0.00080    0.00642
 39 O     0.03021    0.00502    0.01790
 40 O    -0.03665    0.00488    0.01750
 41 O    -0.02211   -0.10396   -0.28251
 42 O    -0.00293    0.02790    0.03589
 43 Pd   -0.00144   -0.00169   -0.26763
 44 Pd    0.00872    0.12206   -1.34289
 45 O    -0.25833    0.09657    0.69892
 46 O     0.27032    0.12851    0.71413
 47 O    -0.00599    0.00165    0.19627
 48 O    -0.00053    0.01612    0.88128
 49 Pd    0.00072    0.03702   -0.12922
 50 Pd   -0.00024   -0.03716    0.34607
 51 O    -1.44996   -0.01418   -0.73674
 52 O     1.45024   -0.01400   -0.73673
 53 O     0.00034    0.00329   -1.21492
 54 O     0.00094    0.01056    1.09568
 55 Pd   -0.00382    0.01158    0.26310
 56 Pd   -0.00156    0.00811    0.51375
 57 O    -1.19481    0.01757    0.08903
 58 O     1.19676    0.01292    0.09033
 59 O    -0.00789    0.05221   -0.34378
 60 O     0.00414    0.07613   -0.15034
 61 Pd    0.01141   -0.00883   -0.17119
 62 Pd   -0.00337    0.00772   -0.01135
 63 O     0.00618   -0.00916    0.00571
 64 O    -0.01105   -0.00984    0.00928
 65 O    -0.00387   -0.03152   -0.00616
 66 O    -0.00079    0.00796   -0.01261
 67 Pd   -0.00225   -0.02716   -0.18199
 68 Pd    0.00611    0.06857   -0.13065
 69 O    -0.14828   -0.39473    0.54987
 70 O     0.14056   -0.39393    0.56048
 71 O    -0.00096    0.01478    0.09738
 72 N     0.01682    0.03690   -0.07338
 73 N     0.03905   -0.05375   -0.03221
 74 O    -0.01927    0.00186    0.07732
 75 O    -0.01883    0.07142    0.26004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.175323    3.224981   24.027923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236744    1.453107   25.218010    ( 0.0000,  0.0000,  0.0000)
  74 O      3.173557    1.851028   26.294049    ( 0.0000,  0.0000,  0.0000)
  75 O      3.066074    4.075604   24.790918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:02:53  -3.33   +inf  -358.652612    3      1      
iter:   2  17:07:40  -3.61  -3.03  -359.265221    3      1      
iter:   3  17:12:27  -3.90  -2.14  -358.647226    3      1      
iter:   4  17:17:22  -4.47  -3.34  -358.649795    3      1      
iter:   5  17:22:08  -5.05  -3.48  -358.648072    3      1      
iter:   6  17:26:55  -5.31  -3.93  -358.646739    2      1      
iter:   7  17:31:41  -5.64  -3.80  -358.647736    2      1      
iter:   8  17:36:27  -5.57  -4.18  -358.646661    2      1      
iter:   9  17:41:13  -5.72  -4.18  -358.647037    2      1      
iter:  10  17:45:59  -5.87  -4.45  -358.646760    2      1      
iter:  11  17:50:45  -6.14  -4.11  -358.647194    2      1      
iter:  12  17:55:31  -6.54  -4.03  -358.646594    2      1      
iter:  13  18:00:17  -6.62  -4.42  -358.646970    2      1      
iter:  14  18:05:03  -6.94  -4.66  -358.646778    2      1      
iter:  15  18:09:49  -7.03  -4.77  -358.647006    2      1      
iter:  16  18:14:34  -7.24  -4.57  -358.646807    2      1      
iter:  17  18:19:20  -7.37  -4.76  -358.646875    2      1      
iter:  18  18:24:05  -7.52  -4.72  -358.646920    2      1      

Converged after 18 iterations.

Dipole moment: (-56.828357, -54.768124, 1.139216) |e|*Ang

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

Kinetic:        +64.335892
Potential:     -268.501355
External:        +0.000000
XC:            -175.460314
Entropy (-ST):   -2.195740
Local:          +22.076727
--------------------------
Free energy:   -359.744790
Extrapolated:  -358.646920

Fermi level: -5.90100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -5.97088    0.14843
  0   345     -5.95641    0.14113
  0   346     -5.92976    0.12698
  0   347     -5.87152    0.09485

  1   344     -5.91525    0.23803
  1   345     -5.89008    0.21011
  1   346     -5.88698    0.20668
  1   347     -5.87303    0.19135



Forces in eV/Ang:
  0 O    -0.00009   -0.02122    0.88099
  1 Pd    0.00007   -0.00041   -0.13471
  2 Pd   -0.00008    0.03841    0.34086
  3 O    -1.44103   -0.00122   -0.73408
  4 O     1.44123   -0.00128   -0.73421
  5 O    -0.00035   -0.05606   -1.18197
  6 O     0.00047    0.00129    1.10353
  7 Pd   -0.00436   -0.02801    0.24429
  8 Pd   -0.00256    0.14905    0.70972
  9 O    -1.18755   -0.00088    0.09394
 10 O     1.18829    0.00015    0.09385
 11 O    -0.00700    0.02109   -0.35617
 12 O     0.00052   -0.19181   -0.03774
 13 Pd   -0.00401    0.02694   -0.22800
 14 Pd   -0.00198   -0.02156   -0.02812
 15 O    -0.01656    0.00503    0.00949
 16 O     0.00180    0.00849    0.02604
 17 O    -0.01289   -0.02254   -0.18742
 18 O     0.02678   -0.00519    0.02052
 19 Pd    0.00448   -0.02088   -0.03015
 20 Ir   -0.01634   -0.20541   -1.38680
 21 O    -0.22117    0.25992    0.38609
 22 O     0.21412    0.26889    0.38404
 23 O    -0.00138    0.02862    0.14182
 24 O     0.00007    0.00066    0.86242
 25 Pd    0.00121   -0.02631   -0.13842
 26 Pd    0.00007   -0.00206    0.35049
 27 O    -1.44847    0.01599   -0.73357
 28 O     1.44876    0.01578   -0.73349
 29 O    -0.00213    0.02865   -1.19088
 30 O     0.00031   -0.00486    1.14149
 31 Pd   -0.00338   -0.00314    0.23056
 32 Pd   -0.00835   -0.08816    0.46029
 33 O    -1.19844   -0.01010    0.07482
 34 O     1.20077   -0.00692    0.07509
 35 O    -0.00225   -0.02713   -0.35653
 36 O    -0.00187    0.08400    0.23135
 37 Pd    0.00399    0.12111   -0.13000
 38 Pd    0.00216    0.00110    0.00762
 39 O     0.03024    0.00517    0.01860
 40 O    -0.03666    0.00503    0.01815
 41 O    -0.02201   -0.10478   -0.27731
 42 O    -0.00290    0.02801    0.03560
 43 Pd   -0.00168   -0.00150   -0.26630
 44 Pd    0.00914    0.12651   -1.34762
 45 O    -0.25890    0.09709    0.69577
 46 O     0.27107    0.12993    0.71366
 47 O    -0.00593    0.00232    0.19392
 48 O    -0.00053    0.01602    0.88104
 49 Pd    0.00071    0.03709   -0.12989
 50 Pd   -0.00024   -0.03742    0.34604
 51 O    -1.45008   -0.01415   -0.73656
 52 O     1.45037   -0.01397   -0.73655
 53 O     0.00034    0.00329   -1.21548
 54 O     0.00094    0.01032    1.09433
 55 Pd   -0.00382    0.01161    0.26247
 56 Pd   -0.00155    0.00769    0.51311
 57 O    -1.19469    0.01757    0.08887
 58 O     1.19664    0.01293    0.09018
 59 O    -0.00789    0.05194   -0.34430
 60 O     0.00415    0.07576   -0.15033
 61 Pd    0.01140   -0.00868   -0.17077
 62 Pd   -0.00331    0.00747   -0.01009
 63 O     0.00631   -0.00909    0.00627
 64 O    -0.01119   -0.00975    0.00980
 65 O    -0.00403   -0.03159   -0.00302
 66 O    -0.00076    0.00804   -0.01303
 67 Pd   -0.00227   -0.02720   -0.18181
 68 Pd    0.00613    0.06757   -0.13089
 69 O    -0.14984   -0.39529    0.54786
 70 O     0.14208   -0.39448    0.55846
 71 O    -0.00098    0.01491    0.09591
 72 N    -0.00009    0.06070   -0.06600
 73 N     0.02670   -0.04532   -0.05068
 74 O    -0.03382    0.02452    0.09687
 75 O     0.00060    0.05284    0.22543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                O O                
             O                     
                NN   Pd            
          O Pd   O     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      3.179507    3.217167   24.032039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232741    1.459420   25.214732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.174585    1.855800   26.292121    ( 0.0000,  0.0000,  0.0000)
  75 O      3.063950    4.070626   24.791508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:36:58  -3.35   +inf  -358.691624    3      1      
iter:   2  18:41:44  -2.94  -2.61  -362.348652    3      1      
