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

User:   hao@node420.cluster
Date:   Fri Mar 18 08:02:02 2022
Arch:   x86_64
Pid:    10228
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: -3743996.500324

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: 92.52 MiB
  Calculator: 905.34 MiB
    Density: 21.81 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.62 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: 879.46 MiB
      Arrays psit_nG: 705.52 MiB
      Eigensolver: 169.34 MiB
      Projections: 2.18 MiB
      Projectors: 2.42 MiB

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

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 417
Bands to converge: occupied states only
Number of valence electrons: 687

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253675    3.425397   25.907663    ( 0.0000,  0.0000,  0.0000)
  73 N      2.718137    2.655407   25.349269    ( 0.0000,  0.0000,  0.0000)
  74 O      3.216051    4.906777   23.042384    ( 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  08:08:27  +0.96   +inf  -616.224942    4      1      
iter:   2  08:13:29  +0.01  -0.94  -561.719095    38     1      
iter:   3  08:18:32  +0.46  -0.98  -975.483782    39     1      
iter:   4  08:23:37  -0.03  -0.84  -464.426883    34     1      
iter:   5  08:28:43  -0.00  -1.14  -397.559350    37     1      
iter:   6  08:33:50  -0.86  -1.20  -379.113342    35     1      
iter:   7  08:38:56  -1.24  -1.28  -377.073589    4      1      
iter:   8  08:43:59  -1.23  -1.31  -393.821994    34     1      
iter:   9  08:49:03  -1.37  -1.28  -367.518725    3      1      
iter:  10  08:54:07  -1.85  -1.40  -360.026612    36     1      
iter:  11  08:59:11  -2.62  -1.44  -359.747903    3      1      
iter:  12  09:04:18  -2.67  -1.44  -358.837935    3      1      
iter:  13  09:09:22  -1.95  -1.46  -356.531318    4      1      
iter:  14  09:14:28  -2.10  -1.55  -359.281826    4      1      
iter:  15  09:19:32  -2.18  -1.52  -356.364940    37     1      
iter:  16  09:24:35  -2.05  -1.62  -355.482477    4      1      
iter:  17  09:29:40  -2.11  -1.70  -354.713201    3      1      
iter:  18  09:34:43  -2.28  -1.81  -354.144454    36     1      
iter:  19  09:39:47  -2.35  -1.94  -353.692530    4      1      
iter:  20  09:44:50  -2.24  -2.09  -353.453824    4      1      
iter:  21  09:49:56  -2.54  -2.18  -354.415625    4      1      
iter:  22  09:55:00  -2.95  -1.97  -353.412742    3      1      
iter:  23  10:00:06  -3.15  -2.31  -353.266268    3      1      
iter:  24  10:05:09  -3.18  -2.45  -353.304731    3      1      
iter:  25  10:10:12  -3.61  -2.41  -353.299553    3      1      
iter:  26  10:15:16  -3.57  -2.41  -353.232685    4      1      
iter:  27  10:20:19  -3.28  -2.55  -353.305908    3      1      
iter:  28  10:25:25  -3.77  -2.41  -353.199981    3      1      
iter:  29  10:30:29  -3.85  -2.79  -353.194725    3      1      
iter:  30  10:35:33  -3.98  -2.90  -353.195242    3      1      
iter:  31  10:40:35  -4.27  -2.87  -353.194153    3      1      
iter:  32  10:45:40  -4.50  -2.93  -353.195175    3      1      
iter:  33  10:50:43  -4.40  -2.95  -353.193285    3      1      
iter:  34  10:55:51  -4.34  -3.05  -353.193741    3      1      
iter:  35  11:00:54  -4.78  -3.14  -353.193905    3      1      
iter:  36  11:05:57  -4.67  -3.22  -353.198414    3      1      
iter:  37  11:11:01  -4.63  -3.10  -353.198073    3      1      
iter:  38  11:16:07  -4.82  -3.20  -353.197312    3      1      
iter:  39  11:21:11  -5.03  -3.48  -353.196424    3      1      
iter:  40  11:26:16  -5.30  -3.68  -353.196330    3      1      
iter:  41  11:31:19  -5.50  -3.87  -353.196796    3      1      
iter:  42  11:36:25  -5.68  -3.88  -353.196580    2      1      
iter:  43  11:41:30  -5.97  -4.04  -353.196178    3      1      
iter:  44  11:46:33  -6.13  -4.06  -353.196536    3      1      
iter:  45  11:51:36  -6.35  -4.10  -353.196315    2      1      
iter:  46  11:56:40  -6.48  -4.20  -353.196195    2      1      
iter:  47  12:01:46  -6.73  -4.16  -353.196257    2      1      
iter:  48  12:06:51  -6.92  -4.24  -353.196226    2      1      
iter:  49  12:11:55  -6.60  -4.28  -353.196194    2      1      
iter:  50  12:16:46  -6.72  -4.55  -353.196436    2      1      
iter:  51  12:21:30  -6.96  -4.54  -353.196311    2      1      
iter:  52  12:26:14  -7.22  -4.75  -353.196307    2      1      
iter:  53  12:30:57  -7.32  -5.00  -353.196321    2      1      
iter:  54  12:35:40  -7.46  -5.04  -353.196344    2      1      

Converged after 54 iterations.

Dipole moment: (-53.568567, -53.572096, -0.300979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +49.420494
Potential:     -254.195010
External:        +0.000000
XC:            -169.057434
Entropy (-ST):   -2.167896
Local:          +21.719554
--------------------------
Free energy:   -354.280292
Extrapolated:  -353.196344

Fermi level: -7.11730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17837    0.14402
  0   342     -7.16520    0.13723
  0   343     -7.08390    0.09273
  0   344     -7.03378    0.06724

  1   341     -7.14299    0.25062
  1   342     -7.11002    0.21414
  1   343     -7.08883    0.19080
  1   344     -7.05248    0.15262



Forces in eV/Ang:
  0 O     0.00009   -0.02909    0.92233
  1 Pd   -0.00007    0.00220   -0.19727
  2 Pd    0.00012    0.03854    0.34043
  3 O    -1.43829   -0.00096   -0.73072
  4 O     1.43850   -0.00114   -0.73059
  5 O    -0.00054   -0.07813   -1.16747
  6 O     0.00037    0.00404    1.08807
  7 Pd   -0.00249   -0.02777    0.25745
  8 Pd    0.00072    0.22055    0.63899
  9 O    -1.18798    0.00083    0.10744
 10 O     1.18786    0.00097    0.10911
 11 O     0.00353    0.04511   -0.37725
 12 O    -0.00160   -0.02119    0.09837
 13 Pd   -0.00389    0.00980   -0.10803
 14 Pd    0.00180   -0.00982   -0.00179
 15 O     0.01850    0.00814    0.01637
 16 O    -0.02112    0.00797   -0.00768
 17 O    -0.01475    0.04837    0.06665
 18 O    -0.00850    0.01277    0.01214
 19 Pd    0.00497    0.04023    0.09447
 20 Ir   -0.00703   -0.15726   -1.26939
 21 O    -0.18996    0.32622    0.25728
 22 O     0.22238    0.33938    0.27474
 23 O     0.00124   -0.01423   -0.07806
 24 O     0.00017   -0.00104    0.90381
 25 Pd   -0.00094   -0.00077   -0.20475
 26 Pd    0.00010   -0.00195    0.34601
 27 O    -1.44529    0.01552   -0.72522
 28 O     1.44555    0.01557   -0.72512
 29 O     0.00146    0.02787   -1.26060
 30 O    -0.00003   -0.00434    1.12862
 31 Pd    0.00082   -0.00941    0.24014
 32 Pd   -0.00079   -0.08254    0.58236
 33 O    -1.19088   -0.00379    0.07251
 34 O     1.19033   -0.00465    0.07130
 35 O    -0.00018   -0.03191   -0.32695
 36 O     0.00117    0.06611   -0.06519
 37 Pd   -0.00506    0.03294   -0.07124
 38 Pd   -0.00170   -0.02554   -0.00217
 39 O     0.00843   -0.00185    0.01251
 40 O    -0.01032    0.00471    0.00155
 41 O    -0.00134   -0.03320    0.00991
 42 O    -0.00322    0.01340   -0.02172
 43 Pd   -0.00702   -0.05684    0.05641
 44 Pd   -0.02246   -0.01424    0.11656
 45 O    -0.20288   -0.23859    0.32707
 46 O     0.24078   -0.21814    0.36697
 47 O    -0.00198    0.02719   -0.02624
 48 O    -0.00025    0.02338    0.92502
 49 Pd   -0.00077    0.01380   -0.19839
 50 Pd   -0.00017   -0.03775    0.34613
 51 O    -1.44703   -0.01336   -0.72849
 52 O     1.44701   -0.01340   -0.72855
 53 O     0.00043    0.01382   -1.20443
 54 O     0.00037    0.00743    1.07781
 55 Pd   -0.00105    0.01697    0.27369
 56 Pd   -0.00160   -0.03640    0.45292
 57 O    -1.18798    0.01477    0.08790
 58 O     1.18807    0.01536    0.08819
 59 O    -0.00132    0.03192   -0.36352
 60 O    -0.00154   -0.08989   -0.04244
 61 Pd    0.00337   -0.00135   -0.06388
 62 Pd    0.00234    0.00377    0.00161
 63 O    -0.00884    0.01412    0.00273
 64 O     0.00600    0.00960   -0.00116
 65 O     0.01443   -0.00021    0.03708
 66 O     0.00162   -0.01114   -0.01672
 67 Pd    0.00285   -0.01285    0.01824
 68 Pd   -0.00344   -0.03000    0.03616
 69 O     0.04097    0.08298   -0.05424
 70 O    -0.00887    0.02830   -0.02950
 71 O     0.00421   -0.00642   -0.05121
 72 N     0.97264    1.39265    1.08338
 73 N    -0.98466   -1.46139   -1.02503
 74 O    -0.00727   -0.14964   -0.17226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254673    3.450764   25.923811    ( 0.0000,  0.0000,  0.0000)
  73 N      2.706352    2.640440   25.335974    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215062    4.902332   23.039177    ( 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  12:46:53  -1.98   +inf  -357.982841    38     1      
iter:   2  12:51:57  -1.34  -1.80  -446.495759    4      1      
iter:   3  12:57:00  -1.73  -1.12  -353.701395    37     1      
iter:   4  13:02:03  -2.57  -2.28  -353.405230    3      1      
iter:   5  13:07:06  -2.95  -2.52  -353.524713    4      1      
iter:   6  13:12:12  -3.45  -2.34  -353.345040    3      1      
iter:   7  13:17:17  -4.14  -2.60  -353.328601    3      1      
iter:   8  13:22:22  -4.25  -2.62  -353.327311    3      1      
iter:   9  13:27:24  -4.30  -2.56  -353.258565    3      1      
iter:  10  13:32:31  -3.70  -2.82  -353.186478    4      1      
iter:  11  13:37:35  -3.52  -2.99  -353.178456    4      1      
iter:  12  13:42:40  -3.74  -2.95  -353.149385    4      1      
iter:  13  13:47:43  -3.94  -3.16  -353.153295    3      1      
iter:  14  13:52:49  -4.80  -2.88  -353.142642    3      1      
iter:  15  13:57:53  -4.35  -3.28  -353.136592    4      1      
iter:  16  14:02:58  -4.30  -3.15  -353.134879    3      1      
iter:  17  14:08:02  -4.93  -3.13  -353.138669    3      1      
iter:  18  14:13:06  -4.95  -3.07  -353.132209    3      1      
iter:  19  14:18:10  -5.05  -3.34  -353.131655    3      1      
iter:  20  14:23:15  -5.00  -3.38  -353.130024    3      1      
iter:  21  14:28:17  -5.22  -3.79  -353.129681    3      1      
iter:  22  14:33:21  -5.60  -3.74  -353.128412    3      1      
iter:  23  14:38:25  -5.55  -3.92  -353.128382    3      1      
iter:  24  14:43:31  -5.86  -3.82  -353.128090    3      1      
iter:  25  14:48:34  -5.74  -4.00  -353.128107    3      1      
iter:  26  14:53:38  -6.46  -3.83  -353.127729    2      1      
iter:  27  14:58:39  -6.62  -4.16  -353.127798    3      1      
iter:  28  15:03:41  -6.49  -4.10  -353.127654    3      1      
iter:  29  15:08:41  -6.39  -4.16  -353.127286    3      1      
iter:  30  15:13:43  -6.67  -4.19  -353.127505    3      1      
iter:  31  15:18:44  -7.11  -4.49  -353.127434    2      1      
iter:  32  15:23:32  -7.07  -4.39  -353.127439    2      1      
iter:  33  15:28:16  -6.84  -4.65  -353.127346    2      1      
iter:  34  15:32:59  -7.20  -4.31  -353.127445    2      1      
iter:  35  15:37:43  -7.86  -4.83  -353.127445    2      1      

Converged after 35 iterations.

Dipole moment: (-53.567785, -53.569145, -0.303290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +41.825908
Potential:     -248.085443
External:        +0.000000
XC:            -167.486072
Entropy (-ST):   -2.167559
Local:          +21.701940
--------------------------
Free energy:   -354.211225
Extrapolated:  -353.127445

Fermi level: -7.11974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18084    0.14404
  0   342     -7.16765    0.13723
  0   343     -7.08632    0.09272
  0   344     -7.03610    0.06718

  1   341     -7.14537    0.25055
  1   342     -7.11251    0.21420
  1   343     -7.09123    0.19076
  1   344     -7.05484    0.15255



Forces in eV/Ang:
  0 O     0.00009   -0.02917    0.92460
  1 Pd   -0.00007    0.00215   -0.19653
  2 Pd    0.00012    0.03851    0.33893
  3 O    -1.43784   -0.00103   -0.73035
  4 O     1.43806   -0.00120   -0.73023
  5 O    -0.00054   -0.07813   -1.16672
  6 O     0.00038    0.00406    1.08376
  7 Pd   -0.00248   -0.02785    0.25598
  8 Pd    0.00072    0.22052    0.63764
  9 O    -1.18786    0.00078    0.10625
 10 O     1.18774    0.00092    0.10792
 11 O     0.00352    0.04518   -0.37784
 12 O    -0.00161   -0.02093    0.09848
 13 Pd   -0.00388    0.00932   -0.10783
 14 Pd    0.00184   -0.00989   -0.00284
 15 O     0.01777    0.00812    0.01592
 16 O    -0.02046    0.00790   -0.00807
 17 O    -0.01471    0.04803    0.06600
 18 O    -0.00854    0.01264    0.01376
 19 Pd    0.00477    0.04001    0.09232
 20 Ir   -0.00658   -0.15597   -1.26917
 21 O    -0.19045    0.32546    0.25611
 22 O     0.22296    0.33850    0.27381
 23 O     0.00150   -0.01530   -0.08553
 24 O     0.00017   -0.00096    0.90614
 25 Pd   -0.00094   -0.00058   -0.20403
 26 Pd    0.00010   -0.00189    0.34469
 27 O    -1.44484    0.01560   -0.72480
 28 O     1.44510    0.01565   -0.72470
 29 O     0.00147    0.02786   -1.25976
 30 O    -0.00002   -0.00431    1.12428
 31 Pd    0.00082   -0.00936    0.23874
 32 Pd   -0.00079   -0.08226    0.58158
 33 O    -1.19063   -0.00366    0.07142
 34 O     1.19008   -0.00451    0.07022
 35 O    -0.00017   -0.03184   -0.32742
 36 O     0.00106    0.06617   -0.06576
 37 Pd   -0.00509    0.03263   -0.07100
 38 Pd   -0.00168   -0.02529   -0.00349
 39 O     0.00788   -0.00174    0.01190
 40 O    -0.00975    0.00482    0.00096
 41 O    -0.00096   -0.03145    0.01015
 42 O    -0.00320    0.01284   -0.01959
 43 Pd   -0.00697   -0.05774    0.05297
 44 Pd   -0.02103   -0.01259    0.06500
 45 O    -0.20206   -0.24286    0.32271
 46 O     0.23936   -0.22344    0.36224
 47 O    -0.00235    0.02939   -0.03372
 48 O    -0.00025    0.02333    0.92730
 49 Pd   -0.00077    0.01374   -0.19756
 50 Pd   -0.00017   -0.03779    0.34477
 51 O    -1.44663   -0.01336   -0.72799
 52 O     1.44661   -0.01341   -0.72805
 53 O     0.00042    0.01372   -1.20364
 54 O     0.00038    0.00740    1.07338
 55 Pd   -0.00104    0.01694    0.27218
 56 Pd   -0.00159   -0.03629    0.45170
 57 O    -1.18780    0.01472    0.08679
 58 O     1.18789    0.01530    0.08709
 59 O    -0.00135    0.03176   -0.36403
 60 O    -0.00151   -0.08915   -0.04197
 61 Pd    0.00334   -0.00244   -0.06516
 62 Pd    0.00224    0.00378    0.00048
 63 O    -0.00996    0.01390    0.00269
 64 O     0.00711    0.00942   -0.00114
 65 O     0.01458    0.00023    0.03321
 66 O     0.00164   -0.01059   -0.01488
 67 Pd    0.00322   -0.01150    0.01873
 68 Pd   -0.00349   -0.02791    0.03668
 69 O     0.03814    0.08239   -0.05257
 70 O    -0.00694    0.02942   -0.02835
 71 O     0.00424   -0.00737   -0.05643
 72 N    -2.15747   -3.17676   -2.27238
 73 N     2.18524    3.24449    2.25786
 74 O    -0.00619   -0.14112   -0.12029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.234487    3.454364   25.927458    ( 0.0000,  0.0000,  0.0000)
  73 N      2.714380    2.660117   25.342074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213828    4.899665   23.037093    ( 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  15:48:36  -2.44   +inf  -355.390868    36     1      
iter:   2  15:53:39  -1.40  -1.88  -415.978347    36     1      
iter:   3  15:58:42  -1.69  -1.23  -360.504140    37     1      
iter:   4  16:03:46  -2.34  -1.67  -355.112584    35     1      
iter:   5  16:08:50  -2.81  -1.95  -353.567195    3      1      
iter:   6  16:13:54  -3.26  -2.41  -353.380389    4      1      
iter:   7  16:18:59  -3.17  -2.63  -353.405516    3      1      
iter:   8  16:24:04  -3.54  -2.44  -353.272653    3      1      
iter:   9  16:29:08  -3.70  -2.80  -353.283231    3      1      
iter:  10  16:34:12  -4.38  -2.70  -353.238526    3      1      
iter:  11  16:39:16  -4.30  -3.03  -353.221428    3      1      
iter:  12  16:44:21  -4.10  -3.37  -353.213200    3      1      
iter:  13  16:49:26  -4.18  -3.58  -353.209932    3      1      
iter:  14  16:54:30  -4.68  -3.54  -353.208778    3      1      
iter:  15  16:59:34  -5.13  -3.47  -353.208812    2      1      
iter:  16  17:04:38  -5.46  -3.32  -353.207957    3      1      
iter:  17  17:09:45  -5.55  -3.61  -353.208068    3      1      
iter:  18  17:14:45  -5.46  -3.69  -353.207399    3      1      
iter:  19  17:19:45  -5.71  -3.85  -353.207386    3      1      
iter:  20  17:24:46  -5.63  -3.71  -353.207458    3      1      
iter:  21  17:29:45  -6.08  -3.72  -353.207494    3      1      
iter:  22  17:34:45  -6.11  -3.54  -353.206896    2      1      
iter:  23  17:39:45  -6.04  -3.88  -353.206248    3      1      
iter:  24  17:44:44  -5.90  -4.09  -353.206984    3      1      
iter:  25  17:49:43  -6.19  -3.83  -353.206813    3      1      
iter:  26  17:54:44  -6.64  -3.96  -353.206381    2      1      
iter:  27  17:59:44  -6.61  -4.11  -353.206298    3      1      
iter:  28  18:04:43  -6.48  -4.40  -353.206365    3      1      
iter:  29  18:09:37  -6.90  -4.10  -353.206297    2      1      
iter:  30  18:14:20  -7.10  -4.35  -353.206136    2      1      
iter:  31  18:19:02  -7.12  -4.37  -353.206289    3      1      
iter:  32  18:23:47  -7.19  -4.44  -353.206319    2      1      
iter:  33  18:28:31  -6.74  -4.47  -353.206264    2      1      
iter:  34  18:33:15  -7.53  -5.03  -353.206284    2      1      

Converged after 34 iterations.

Dipole moment: (-53.568106, -53.571654, -0.298088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +45.935585
Potential:     -251.426393
External:        +0.000000
XC:            -168.339058
Entropy (-ST):   -2.166968
Local:          +21.707067
--------------------------
Free energy:   -354.289768
Extrapolated:  -353.206284

Fermi level: -7.11457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17578    0.14409
  0   342     -7.16252    0.13725
  0   343     -7.08112    0.09270
  0   344     -7.03109    0.06725

  1   341     -7.14021    0.25056
  1   342     -7.10737    0.21423
  1   343     -7.08617    0.19088
  1   344     -7.04979    0.15266



Forces in eV/Ang:
  0 O     0.00009   -0.02926    0.92365
  1 Pd   -0.00006    0.00226   -0.19811
  2 Pd    0.00012    0.03853    0.33842
  3 O    -1.43885   -0.00092   -0.73044
  4 O     1.43907   -0.00110   -0.73032
  5 O    -0.00059   -0.07810   -1.16779
  6 O     0.00037    0.00411    1.08729
  7 Pd   -0.00247   -0.02774    0.25729
  8 Pd    0.00071    0.22055    0.63852
  9 O    -1.18868    0.00095    0.10670
 10 O     1.18854    0.00108    0.10836
 11 O     0.00354    0.04522   -0.37917
 12 O    -0.00143   -0.02035    0.09914
 13 Pd   -0.00393    0.00949   -0.10725
 14 Pd    0.00179   -0.00979   -0.00194
 15 O     0.01799    0.00839    0.01620
 16 O    -0.02064    0.00821   -0.00775
 17 O    -0.01483    0.04766    0.06972
 18 O    -0.00858    0.01259    0.01130
 19 Pd    0.00473    0.04024    0.09947
 20 Ir   -0.00695   -0.15595   -1.26425
 21 O    -0.19044    0.32569    0.25916
 22 O     0.22302    0.33875    0.27679
 23 O     0.00164   -0.01331   -0.06910
 24 O     0.00017   -0.00096    0.90510
 25 Pd   -0.00094   -0.00063   -0.20564
 26 Pd    0.00010   -0.00199    0.34415
 27 O    -1.44584    0.01550   -0.72487
 28 O     1.44610    0.01555   -0.72477
 29 O     0.00145    0.02774   -1.26085
 30 O    -0.00002   -0.00443    1.12800
 31 Pd    0.00082   -0.00949    0.24008
 32 Pd   -0.00076   -0.08221    0.58278
 33 O    -1.19143   -0.00379    0.07185
 34 O     1.19087   -0.00466    0.07064
 35 O    -0.00017   -0.03200   -0.32889
 36 O     0.00115    0.06547   -0.06607
 37 Pd   -0.00500    0.03176   -0.07041
 38 Pd   -0.00171   -0.02535   -0.00249
 39 O     0.00785   -0.00210    0.01247
 40 O    -0.00971    0.00454    0.00160
 41 O    -0.00133   -0.02965    0.01122
 42 O    -0.00321    0.01288   -0.02258
 43 Pd   -0.00621   -0.05864    0.06221
 44 Pd   -0.02013   -0.01301    0.03796
 45 O    -0.19899   -0.24547    0.32489
 46 O     0.23548   -0.22756    0.36338
 47 O    -0.00146    0.02593   -0.01858
 48 O    -0.00024    0.02339    0.92619
 49 Pd   -0.00077    0.01375   -0.19927
 50 Pd   -0.00017   -0.03772    0.34424
 51 O    -1.44761   -0.01337   -0.72815
 52 O     1.44759   -0.01342   -0.72821
 53 O     0.00038    0.01374   -1.20447
 54 O     0.00037    0.00748    1.07713
 55 Pd   -0.00104    0.01692    0.27357
 56 Pd   -0.00160   -0.03604    0.45292
 57 O    -1.18863    0.01469    0.08718
 58 O     1.18872    0.01528    0.08747
 59 O    -0.00135    0.03191   -0.36543
 60 O    -0.00137   -0.08847   -0.04172
 61 Pd    0.00319   -0.00322   -0.06453
 62 Pd    0.00232    0.00392    0.00122
 63 O    -0.00966    0.01381    0.00315
 64 O     0.00687    0.00922   -0.00060
 65 O     0.01403    0.00042    0.03637
 66 O     0.00156   -0.01046   -0.01751
 67 Pd    0.00389   -0.01048    0.02312
 68 Pd   -0.00385   -0.02586    0.04219
 69 O     0.03838    0.08074   -0.05621
 70 O    -0.00843    0.02979   -0.03225
 71 O     0.00427   -0.00616   -0.04586
 72 N    -0.65036   -0.99663   -0.67434
 73 N     0.63315    0.94849    0.71758
 74 O    -0.00692   -0.15511   -0.05193

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236901    3.435603   25.916645    ( 0.0000,  0.0000,  0.0000)
  73 N      2.720520    2.666449   25.350554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214468    4.898565   23.036629    ( 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  18:44:04  -2.47   +inf  -355.300964    34     1      
iter:   2  18:49:08  -1.43  -1.89  -409.859060    38     1      
iter:   3  18:54:13  -1.69  -1.25  -361.551046    33     1      
iter:   4  18:59:19  -2.33  -1.64  -355.234740    37     1      
iter:   5  19:04:24  -2.82  -1.94  -353.570892    3      1      
iter:   6  19:09:29  -3.23  -2.39  -353.372064    4      1      
iter:   7  19:14:33  -3.16  -2.63  -353.393613    3      1      
iter:   8  19:19:37  -3.51  -2.44  -353.250070    3      1      
iter:   9  19:24:42  -3.74  -2.84  -353.260014    3      1      
iter:  10  19:29:48  -4.43  -2.72  -353.221005    3      1      
iter:  11  19:34:51  -4.45  -3.11  -353.216281    3      1      
iter:  12  19:39:54  -4.11  -2.99  -353.193228    4      1      
iter:  13  19:44:56  -3.88  -3.42  -353.191537    3      1      
iter:  14  19:50:02  -4.38  -3.37  -353.187934    3      1      
iter:  15  19:55:06  -4.89  -3.46  -353.186718    3      1      
iter:  16  20:00:11  -5.08  -3.68  -353.187952    3      1      
iter:  17  20:05:14  -5.70  -3.37  -353.186409    2      1      
iter:  18  20:10:18  -5.58  -3.68  -353.185266    3      1      
iter:  19  20:15:21  -5.40  -3.51  -353.185988    3      1      
iter:  20  20:20:25  -5.50  -3.69  -353.186398    3      1      
iter:  21  20:25:29  -5.53  -3.54  -353.184607    3      1      
iter:  22  20:30:34  -5.70  -3.99  -353.184478    3      1      
iter:  23  20:35:36  -5.98  -4.32  -353.184471    2      1      
iter:  24  20:40:40  -6.70  -4.38  -353.184321    2      1      
iter:  25  20:45:38  -7.30  -4.37  -353.184442    2      1      
iter:  26  20:50:21  -7.24  -4.25  -353.184469    3      1      
iter:  27  20:55:04  -7.22  -4.31  -353.184391    2      1      
iter:  28  20:59:47  -7.23  -4.52  -353.184305    3      1      
iter:  29  21:04:31  -7.34  -4.40  -353.184326    3      1      
iter:  30  21:09:15  -7.43  -4.58  -353.184440    2      1      

Converged after 30 iterations.

Dipole moment: (-53.567807, -53.569849, -0.304044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +50.888542
Potential:     -255.377868
External:        +0.000000
XC:            -169.331510
Entropy (-ST):   -2.166814
Local:          +21.719803
--------------------------
Free energy:   -354.267846
Extrapolated:  -353.184440

Fermi level: -7.11973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18086    0.14405
  0   342     -7.16770    0.13726
  0   343     -7.08640    0.09276
  0   344     -7.03619    0.06722

  1   341     -7.14540    0.25059
  1   342     -7.11257    0.21427
  1   343     -7.09128    0.19082
  1   344     -7.05485    0.15255



Forces in eV/Ang:
  0 O     0.00009   -0.02909    0.92469
  1 Pd   -0.00007    0.00287   -0.20016
  2 Pd    0.00012    0.03891    0.33582
  3 O    -1.43938   -0.00053   -0.73102
  4 O     1.43960   -0.00071   -0.73090
  5 O    -0.00059   -0.07809   -1.16807
  6 O     0.00037    0.00450    1.08182
  7 Pd   -0.00247   -0.02718    0.25655
  8 Pd    0.00071    0.22111    0.63763
  9 O    -1.18844    0.00146    0.10650
 10 O     1.18831    0.00159    0.10816
 11 O     0.00346    0.04561   -0.37920
 12 O    -0.00146   -0.01942    0.09982
 13 Pd   -0.00387    0.00979   -0.10806
 14 Pd    0.00182   -0.00949   -0.00207
 15 O     0.01770    0.00874    0.01547
 16 O    -0.02036    0.00855   -0.00848
 17 O    -0.01521    0.04765    0.06892
 18 O    -0.00802    0.01225    0.01228
 19 Pd    0.00476    0.04127    0.10614
 20 Ir   -0.00717   -0.15565   -1.25463
 21 O    -0.19022    0.32702    0.26335
 22 O     0.22281    0.34009    0.28081
 23 O     0.00094   -0.01299   -0.06932
 24 O     0.00017   -0.00119    0.90603
 25 Pd   -0.00094   -0.00074   -0.20750
 26 Pd    0.00010   -0.00247    0.34150
 27 O    -1.44648    0.01544   -0.72527
 28 O     1.44674    0.01549   -0.72517
 29 O     0.00142    0.02773   -1.26111
 30 O    -0.00002   -0.00495    1.12275
 31 Pd    0.00082   -0.00963    0.23920
 32 Pd   -0.00077   -0.08280    0.58195
 33 O    -1.19123   -0.00391    0.07160
 34 O     1.19069   -0.00477    0.07039
 35 O    -0.00016   -0.03254   -0.32888
 36 O     0.00122    0.06474   -0.06598
 37 Pd   -0.00505    0.03142   -0.07114
 38 Pd   -0.00170   -0.02570   -0.00253
 39 O     0.00774   -0.00217    0.01201
 40 O    -0.00960    0.00445    0.00102
 41 O    -0.00097   -0.02932    0.01187
 42 O    -0.00321    0.01286   -0.02122
 43 Pd   -0.00646   -0.05925    0.06861
 44 Pd   -0.02015   -0.01397    0.03732
 45 O    -0.19792   -0.24823    0.32990
 46 O     0.23490   -0.22959    0.36841
 47 O    -0.00166    0.02535   -0.01674
 48 O    -0.00024    0.02345    0.92685
 49 Pd   -0.00077    0.01328   -0.20134
 50 Pd   -0.00017   -0.03761    0.34135
 51 O    -1.44810   -0.01371   -0.72878
 52 O     1.44808   -0.01376   -0.72885
 53 O     0.00039    0.01373   -1.20451
 54 O     0.00038    0.00766    1.07275
 55 Pd   -0.00104    0.01646    0.27282
 56 Pd   -0.00159   -0.03589    0.45232
 57 O    -1.18836    0.01427    0.08696
 58 O     1.18845    0.01486    0.08724
 59 O    -0.00127    0.03206   -0.36535
 60 O    -0.00139   -0.08834   -0.04068
 61 Pd    0.00320   -0.00376   -0.06532
 62 Pd    0.00231    0.00408    0.00134
 63 O    -0.00970    0.01346    0.00310
 64 O     0.00685    0.00892   -0.00070
 65 O     0.01398    0.00045    0.03522
 66 O     0.00109   -0.01011   -0.01623
 67 Pd    0.00355   -0.01065    0.02927
 68 Pd   -0.00381   -0.02461    0.05041
 69 O     0.03942    0.08148   -0.05009
 70 O    -0.00898    0.02968   -0.02587
 71 O     0.00423   -0.00602   -0.04407
 72 N     1.37822    2.08841    1.58994
 73 N    -1.40174   -2.15949   -1.55011
 74 O    -0.00576   -0.15562   -0.05071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247509    3.432646   25.914958    ( 0.0000,  0.0000,  0.0000)
  73 N      2.716655    2.655598   25.347134    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215041    4.897402   23.036178    ( 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  21:20:06  -2.94   +inf  -353.757354    4      1      
iter:   2  21:25:11  -2.11  -2.19  -373.381888    2      1      
iter:   3  21:30:18  -2.42  -1.46  -353.381721    4      1      
iter:   4  21:35:22  -3.28  -2.46  -353.386523    3      1      
iter:   5  21:40:27  -3.57  -2.44  -353.253721    3      1      
iter:   6  21:45:31  -4.06  -2.88  -353.230181    3      1      
iter:   7  21:50:34  -4.61  -3.17  -353.232516    3      1      
iter:   8  21:55:38  -4.82  -3.04  -353.233721    3      1      
iter:   9  22:00:43  -5.32  -2.95  -353.225911    3      1      
iter:  10  22:05:48  -4.94  -3.12  -353.219189    3      1      
iter:  11  22:10:53  -4.58  -3.21  -353.212798    3      1      
iter:  12  22:15:58  -4.59  -3.56  -353.210865    3      1      
iter:  13  22:20:59  -5.15  -3.65  -353.210753    3      1      
iter:  14  22:25:53  -5.61  -3.99  -353.210740    3      1      
iter:  15  22:30:45  -5.93  -3.85  -353.210586    2      1      
iter:  16  22:35:38  -6.20  -4.03  -353.210491    3      1      
iter:  17  22:40:31  -6.23  -3.87  -353.210921    3      1      
iter:  18  22:45:23  -6.44  -3.95  -353.210655    3      1      
iter:  19  22:50:16  -6.02  -4.09  -353.210345    3      1      
iter:  20  22:55:08  -6.15  -4.24  -353.210500    3      1      
iter:  21  22:59:59  -6.58  -4.40  -353.210345    3      1      
iter:  22  23:04:47  -6.92  -4.35  -353.210387    3      1      
iter:  23  23:09:32  -7.42  -4.40  -353.210294    2      1      

Converged after 23 iterations.

Dipole moment: (-53.568580, -53.573785, -0.292123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +48.938931
Potential:     -253.873177
External:        +0.000000
XC:            -168.899062
Entropy (-ST):   -2.166879
Local:          +21.706454
--------------------------
Free energy:   -354.293734
Extrapolated:  -353.210294

Fermi level: -7.11117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17205    0.14392
  0   342     -7.15908    0.13723
  0   343     -7.07818    0.09295
  0   344     -7.02710    0.06697

  1   341     -7.13679    0.25053
  1   342     -7.10405    0.21431
  1   343     -7.08239    0.19046
  1   344     -7.04592    0.15218



Forces in eV/Ang:
  0 O     0.00009   -0.02910    0.92847
  1 Pd   -0.00007    0.00251   -0.19673
  2 Pd    0.00012    0.03881    0.34083
  3 O    -1.44136   -0.00076   -0.72898
  4 O     1.44157   -0.00094   -0.72885
  5 O    -0.00057   -0.07812   -1.16857
  6 O     0.00038    0.00447    1.08118
  7 Pd   -0.00248   -0.02764    0.25452
  8 Pd    0.00070    0.22109    0.63619
  9 O    -1.19000    0.00115    0.10664
 10 O     1.18988    0.00128    0.10832
 11 O     0.00354    0.04553   -0.38099
 12 O    -0.00160   -0.01874    0.09845
 13 Pd   -0.00388    0.00986   -0.10952
 14 Pd    0.00187   -0.00944   -0.00409
 15 O     0.01850    0.00847    0.01558
 16 O    -0.02114    0.00833   -0.00841
 17 O    -0.01492    0.04855    0.06905
 18 O    -0.00837    0.01287    0.01297
 19 Pd    0.00495    0.03948    0.09343
 20 Ir   -0.00737   -0.15638   -1.25685
 21 O    -0.18769    0.32406    0.25075
 22 O     0.22026    0.33723    0.26847
 23 O     0.00169   -0.01346   -0.07190
 24 O     0.00017   -0.00101    0.90992
 25 Pd   -0.00094   -0.00043   -0.20405
 26 Pd    0.00010   -0.00215    0.34662
 27 O    -1.44843    0.01556   -0.72323
 28 O     1.44869    0.01562   -0.72312
 29 O     0.00145    0.02773   -1.26153
 30 O    -0.00002   -0.00461    1.12173
 31 Pd    0.00081   -0.00927    0.23710
 32 Pd   -0.00077   -0.08227    0.58085
 33 O    -1.19280   -0.00369    0.07174
 34 O     1.19225   -0.00455    0.07053
 35 O    -0.00018   -0.03212   -0.33056
 36 O     0.00108    0.06641   -0.06992
 37 Pd   -0.00508    0.03065   -0.07292
 38 Pd   -0.00172   -0.02537   -0.00500
 39 O     0.00860   -0.00194    0.01162
 40 O    -0.01047    0.00467    0.00074
 41 O    -0.00111   -0.02762    0.01154
 42 O    -0.00328    0.01295   -0.02169
 43 Pd   -0.00640   -0.05828    0.05726
 44 Pd   -0.02039   -0.01224    0.00917
 45 O    -0.19344   -0.24849    0.31410
 46 O     0.23103   -0.22946    0.35376
 47 O    -0.00182    0.02665   -0.02698
 48 O    -0.00024    0.02326    0.93078
 49 Pd   -0.00077    0.01336   -0.19771
 50 Pd   -0.00017   -0.03784    0.34659
 51 O    -1.45011   -0.01359   -0.72662
 52 O     1.45009   -0.01363   -0.72668
 53 O     0.00040    0.01367   -1.20505
 54 O     0.00036    0.00730    1.07155
 55 Pd   -0.00104    0.01656    0.27080
 56 Pd   -0.00158   -0.03632    0.45120
 57 O    -1.18998    0.01442    0.08708
 58 O     1.19007    0.01500    0.08737
 59 O    -0.00135    0.03174   -0.36732
 60 O    -0.00147   -0.09000   -0.04282
 61 Pd    0.00328   -0.00391   -0.06729
 62 Pd    0.00224    0.00380   -0.00118
 63 O    -0.00908    0.01346    0.00238
 64 O     0.00621    0.00889   -0.00142
 65 O     0.01477   -0.00128    0.03317
 66 O     0.00142   -0.01082   -0.01674
 67 Pd    0.00320   -0.00982    0.01884
 68 Pd   -0.00377   -0.02406    0.03918
 69 O     0.04114    0.08186   -0.06356
 70 O    -0.01002    0.02902   -0.03994
 71 O     0.00421   -0.00654   -0.05259
 72 N     0.36041    0.57098    0.51580
 73 N    -0.42872   -0.63658   -0.40954
 74 O    -0.00793   -0.16334   -0.02187

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238275    3.447448   25.925828    ( 0.0000,  0.0000,  0.0000)
  73 N      2.714121    2.656150   25.342926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213943    4.892933   23.034657    ( 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  23:44:34  -2.81   +inf  -353.369671    4      1      
iter:   2  23:49:38  -2.82  -2.45  -354.806119    32     1      
iter:   3  23:54:44  -3.13  -1.95  -354.171670    4      1      
iter:   4  23:59:50  -3.41  -2.05  -353.298157    3      1      
iter:   5  00:04:55  -4.09  -2.58  -353.238391    3      1      
iter:   6  00:10:01  -4.53  -3.06  -353.227245    3      1      
iter:   7  00:15:04  -4.66  -3.36  -353.233293    3      1      
iter:   8  00:20:07  -4.78  -3.00  -353.226734    3      1      
iter:   9  00:25:10  -4.57  -3.07  -353.218424    3      1      
iter:  10  00:30:17  -4.66  -3.18  -353.218689    3      1      
iter:  11  00:35:21  -4.76  -3.13  -353.211662    2      1      
iter:  12  00:40:24  -5.05  -3.79  -353.210395    3      1      
iter:  13  00:45:28  -4.88  -3.83  -353.209874    3      1      
iter:  14  00:50:33  -5.78  -3.85  -353.210225    3      1      
iter:  15  00:55:39  -5.61  -3.88  -353.209813    3      1      
iter:  16  01:00:44  -5.82  -4.09  -353.209509    3      1      
iter:  17  01:05:50  -6.12  -4.01  -353.209950    3      1      
iter:  18  01:10:52  -6.31  -4.09  -353.209630    2      1      
iter:  19  01:15:56  -6.63  -4.26  -353.209691    3      1      
iter:  20  01:20:59  -6.73  -4.48  -353.209601    3      1      
iter:  21  01:26:04  -6.83  -4.35  -353.209660    3      1      
iter:  22  01:31:06  -7.17  -4.53  -353.209715    2      1      
iter:  23  01:36:10  -7.44  -4.41  -353.209556    2      1      

Converged after 23 iterations.

Dipole moment: (-53.568233, -53.573414, -0.291238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.531352
Potential:     -251.939229
External:        +0.000000
XC:            -168.422407
Entropy (-ST):   -2.166584
Local:          +21.704020
--------------------------
Free energy:   -354.292848
Extrapolated:  -353.209556

Fermi level: -7.10954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17067    0.14406
  0   342     -7.15737    0.13719
  0   343     -7.07630    0.09281
  0   344     -7.02580    0.06713

  1   341     -7.13515    0.25053
  1   342     -7.10245    0.21435
  1   343     -7.08095    0.19068
  1   344     -7.04461    0.15251



Forces in eV/Ang:
  0 O     0.00009   -0.02941    0.92674
  1 Pd   -0.00006    0.00174   -0.19511
  2 Pd    0.00012    0.03849    0.34256
  3 O    -1.43944   -0.00132   -0.72826
  4 O     1.43966   -0.00150   -0.72813
  5 O    -0.00058   -0.07816   -1.16705
  6 O     0.00037    0.00407    1.08453
  7 Pd   -0.00247   -0.02840    0.25609
  8 Pd    0.00070    0.22058    0.63734
  9 O    -1.18867    0.00045    0.10686
 10 O     1.18854    0.00059    0.10853
 11 O     0.00354    0.04519   -0.37926
 12 O    -0.00153   -0.01929    0.09988
 13 Pd   -0.00391    0.00852   -0.10786
 14 Pd    0.00186   -0.00978   -0.00235
 15 O     0.01791    0.00795    0.01641
 16 O    -0.02056    0.00775   -0.00762
 17 O    -0.01473    0.04767    0.07120
 18 O    -0.00849    0.01306    0.01275
 19 Pd    0.00489    0.03902    0.08718
 20 Ir   -0.00741   -0.15513   -1.27299
 21 O    -0.18814    0.32400    0.24792
 22 O     0.22081    0.33712    0.26606
 23 O     0.00204   -0.01454   -0.07890
 24 O     0.00017   -0.00066    0.90839
 25 Pd   -0.00094   -0.00001   -0.20270
 26 Pd    0.00010   -0.00152    0.34854
 27 O    -1.44638    0.01586   -0.72270
 28 O     1.44664    0.01592   -0.72260
 29 O     0.00146    0.02770   -1.26032
 30 O    -0.00003   -0.00391    1.12428
 31 Pd    0.00081   -0.00894    0.23883
 32 Pd   -0.00076   -0.08114    0.58181
 33 O    -1.19132   -0.00328    0.07200
 34 O     1.19077   -0.00415    0.07078
 35 O    -0.00018   -0.03139   -0.32899
 36 O     0.00107    0.06716   -0.06788
 37 Pd   -0.00506    0.03072   -0.07102
 38 Pd   -0.00172   -0.02451   -0.00338
 39 O     0.00812   -0.00179    0.01237
 40 O    -0.00997    0.00490    0.00151
 41 O    -0.00141   -0.02587    0.01064
 42 O    -0.00319    0.01275   -0.02145
 43 Pd   -0.00606   -0.05868    0.04952
 44 Pd   -0.01945   -0.00901   -0.01208
 45 O    -0.19340   -0.25125    0.30835
 46 O     0.23027   -0.23350    0.34758
 47 O    -0.00143    0.02869   -0.02991
 48 O    -0.00024    0.02315    0.92950
 49 Pd   -0.00077    0.01378   -0.19599
 50 Pd   -0.00017   -0.03815    0.34867
 51 O    -1.44835   -0.01331   -0.72574
 52 O     1.44833   -0.01335   -0.72580
 53 O     0.00038    0.01362   -1.20373
 54 O     0.00037    0.00699    1.07325
 55 Pd   -0.00104    0.01692    0.27232
 56 Pd   -0.00158   -0.03648    0.45204
 57 O    -1.18871    0.01474    0.08728
 58 O     1.18880    0.01532    0.08756
 59 O    -0.00133    0.03134   -0.36555
 60 O    -0.00143   -0.08855   -0.04190
 61 Pd    0.00313   -0.00456   -0.06574
 62 Pd    0.00227    0.00350    0.00059
 63 O    -0.00968    0.01360    0.00301
 64 O     0.00686    0.00902   -0.00071
 65 O     0.01459   -0.00049    0.03456
 66 O     0.00143   -0.01079   -0.01607
 67 Pd    0.00377   -0.00913    0.01432
 68 Pd   -0.00396   -0.02462    0.03258
 69 O     0.03685    0.07877   -0.06110
 70 O    -0.00689    0.02779   -0.03749
 71 O     0.00424   -0.00767   -0.05539
 72 N    -0.60089   -0.84704   -0.57761
 73 N     0.56158    0.80098    0.62444
 74 O    -0.00802   -0.16274   -0.01411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243542    3.439192   25.921107    ( 0.0000,  0.0000,  0.0000)
  73 N      2.714730    2.653680   25.344772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214409    4.891756   23.034577    ( 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  02:10:45  -3.44   +inf  -353.479417    4      1      
iter:   2  02:15:50  -2.31  -2.32  -365.321803    37     1      
iter:   3  02:20:56  -2.57  -1.56  -353.815552    4      1      
iter:   4  02:26:00  -3.22  -2.18  -353.298160    4      1      
iter:   5  02:31:07  -3.89  -2.65  -353.254131    3      1      
iter:   6  02:36:13  -4.08  -2.75  -353.219242    3      1      
iter:   7  02:41:19  -4.59  -3.41  -353.215537    3      1      
iter:   8  02:46:22  -5.19  -3.37  -353.215283    3      1      
iter:   9  02:51:29  -5.45  -3.50  -353.214500    3      1      
iter:  10  02:56:34  -5.53  -3.84  -353.214401    3      1      
iter:  11  03:01:42  -5.70  -3.86  -353.213666    3      1      
iter:  12  03:06:47  -5.36  -3.88  -353.213662    3      1      
iter:  13  03:11:51  -6.08  -4.07  -353.213784    3      1      
iter:  14  03:16:56  -6.41  -4.32  -353.213630    3      1      
iter:  15  03:22:03  -6.38  -4.13  -353.213654    3      1      
iter:  16  03:27:07  -6.30  -4.37  -353.213834    3      1      
iter:  17  03:32:14  -6.65  -4.32  -353.213737    3      1      
iter:  18  03:37:19  -6.89  -4.49  -353.213762    2      1      
iter:  19  03:42:25  -6.88  -4.56  -353.213955    2      1      
iter:  20  03:47:31  -7.08  -4.12  -353.213810    2      1      
iter:  21  03:52:37  -7.40  -4.58  -353.213694    2      1      

Converged after 21 iterations.

Dipole moment: (-53.567888, -53.568358, -0.304193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.264298
Potential:     -252.519196
External:        +0.000000
XC:            -168.587931
Entropy (-ST):   -2.166660
Local:          +21.712465
--------------------------
Free energy:   -354.297024
Extrapolated:  -353.213694

Fermi level: -7.11960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18077    0.14407
  0   342     -7.16753    0.13724
  0   343     -7.08628    0.09277
  0   344     -7.03584    0.06712

  1   341     -7.14519    0.25050
  1   342     -7.11254    0.21438
  1   343     -7.09107    0.19073
  1   344     -7.05469    0.15253



Forces in eV/Ang:
  0 O     0.00009   -0.02938    0.92581
  1 Pd   -0.00007    0.00230   -0.19748
  2 Pd    0.00012    0.03853    0.33949
  3 O    -1.43929   -0.00093   -0.73108
  4 O     1.43951   -0.00111   -0.73095
  5 O    -0.00058   -0.07816   -1.16763
  6 O     0.00037    0.00414    1.08609
  7 Pd   -0.00248   -0.02781    0.25662
  8 Pd    0.00071    0.22071    0.63780
  9 O    -1.18883    0.00102    0.10704
 10 O     1.18870    0.00115    0.10870
 11 O     0.00354    0.04521   -0.37892
 12 O    -0.00146   -0.01878    0.09969
 13 Pd   -0.00387    0.00859   -0.10925
 14 Pd    0.00186   -0.00969   -0.00417
 15 O     0.01740    0.00846    0.01544
 16 O    -0.02006    0.00825   -0.00857
 17 O    -0.01479    0.04794    0.06659
 18 O    -0.00856    0.01262    0.01352
 19 Pd    0.00469    0.04029    0.09481
 20 Ir   -0.00691   -0.15534   -1.27167
 21 O    -0.18893    0.32528    0.25817
 22 O     0.22160    0.33826    0.27560
 23 O     0.00112   -0.01453   -0.08253
 24 O     0.00017   -0.00085    0.90725
 25 Pd   -0.00095   -0.00047   -0.20503
 26 Pd    0.00010   -0.00197    0.34524
 27 O    -1.44624    0.01553   -0.72547
 28 O     1.44650    0.01559   -0.72537
 29 O     0.00145    0.02768   -1.26076
 30 O    -0.00002   -0.00438    1.12662
 31 Pd    0.00082   -0.00951    0.23941
 32 Pd   -0.00076   -0.08180    0.58264
 33 O    -1.19153   -0.00373    0.07219
 34 O     1.19098   -0.00459    0.07097
 35 O    -0.00017   -0.03189   -0.32852
 36 O     0.00114    0.06593   -0.06743
 37 Pd   -0.00510    0.03077   -0.07203
 38 Pd   -0.00170   -0.02491   -0.00457
 39 O     0.00773   -0.00216    0.01135
 40 O    -0.00958    0.00450    0.00046
 41 O    -0.00101   -0.02585    0.01197
 42 O    -0.00320    0.01283   -0.02070
 43 Pd   -0.00666   -0.05903    0.05582
 44 Pd   -0.01976   -0.00966   -0.00015
 45 O    -0.19336   -0.25171    0.31800
 46 O     0.23060   -0.23316    0.35635
 47 O    -0.00200    0.02767   -0.02962
 48 O    -0.00024    0.02329    0.92831
 49 Pd   -0.00077    0.01370   -0.19856
 50 Pd   -0.00017   -0.03774    0.34534
 51 O    -1.44805   -0.01339   -0.72875
 52 O     1.44803   -0.01343   -0.72881
 53 O     0.00039    0.01362   -1.20442
 54 O     0.00037    0.00741    1.07578
 55 Pd   -0.00104    0.01688    0.27289
 56 Pd   -0.00157   -0.03588    0.45266
 57 O    -1.18883    0.01462    0.08749
 58 O     1.18892    0.01520    0.08778
 59 O    -0.00134    0.03181   -0.36523
 60 O    -0.00144   -0.08771   -0.04214
 61 Pd    0.00313   -0.00505   -0.06634
 62 Pd    0.00227    0.00388   -0.00056
 63 O    -0.01021    0.01338    0.00220
 64 O     0.00738    0.00884   -0.00157
 65 O     0.01426   -0.00026    0.03162
 66 O     0.00157   -0.01054   -0.01548
 67 Pd    0.00347   -0.00982    0.02162
 68 Pd   -0.00383   -0.02401    0.03937
 69 O     0.03723    0.07744   -0.05344
 70 O    -0.00672    0.02570   -0.02980
 71 O     0.00419   -0.00682   -0.05393
 72 N    -0.22765   -0.30792   -0.19569
 73 N     0.21308    0.30379    0.23982
 74 O    -0.00694   -0.15430   -0.03732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244118    3.431936   25.917541    ( 0.0000,  0.0000,  0.0000)
  73 N      2.717136    2.655505   25.348070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214520    4.888242   23.033523    ( 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  04:25:54  -3.25   +inf  -353.846168    4      1      
iter:   2  04:30:58  -1.94  -2.14  -376.205077    34     1      
iter:   3  04:36:04  -2.16  -1.43  -355.759440    36     1      
iter:   4  04:41:11  -2.79  -1.89  -353.712012    35     1      
iter:   5  04:46:19  -3.30  -2.24  -353.335669    3      1      
iter:   6  04:51:24  -3.59  -2.56  -353.235674    3      1      
iter:   7  04:56:31  -3.97  -3.09  -353.218341    3      1      
iter:   8  05:01:38  -4.63  -3.11  -353.216909    2      1      
iter:   9  05:06:46  -5.14  -3.38  -353.215586    3      1      
iter:  10  05:11:50  -5.06  -3.47  -353.214086    3      1      
iter:  11  05:16:55  -4.56  -3.50  -353.231904    3      1      
iter:  12  05:21:58  -4.87  -2.87  -353.211709    3      1      
iter:  13  05:26:58  -5.25  -3.52  -353.211400    3      1      
iter:  14  05:31:59  -5.42  -4.00  -353.210890    3      1      
iter:  15  05:37:00  -5.70  -3.86  -353.211217    3      1      
iter:  16  05:42:00  -5.92  -4.03  -353.211004    3      1      
iter:  17  05:47:01  -6.26  -4.13  -353.211080    3      1      
iter:  18  05:52:02  -6.47  -4.04  -353.211149    2      1      
iter:  19  05:57:03  -6.42  -4.25  -353.210967    3      1      
iter:  20  06:02:04  -6.26  -4.39  -353.210946    3      1      
iter:  21  06:07:05  -7.05  -4.45  -353.211029    2      1      
iter:  22  06:11:59  -6.92  -4.43  -353.210847    3      1      
iter:  23  06:16:44  -7.02  -4.53  -353.210839    2      1      
iter:  24  06:21:28  -7.18  -4.75  -353.210907    2      1      
iter:  25  06:26:13  -7.64  -4.67  -353.210810    2      1      

Converged after 25 iterations.

Dipole moment: (-53.568004, -53.569787, -0.300377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +48.939677
Potential:     -253.833851
External:        +0.000000
XC:            -168.946992
Entropy (-ST):   -2.166496
Local:          +21.713604
--------------------------
Free energy:   -354.294058
Extrapolated:  -353.210810

Fermi level: -7.11667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17789    0.14410
  0   342     -7.16456    0.13722
  0   343     -7.08329    0.09274
  0   344     -7.03300    0.06716

  1   341     -7.14226    0.25050
  1   342     -7.10966    0.21443
  1   343     -7.08819    0.19079
  1   344     -7.05186    0.15262



Forces in eV/Ang:
  0 O     0.00009   -0.02947    0.92371
  1 Pd   -0.00007    0.00230   -0.19887
  2 Pd    0.00012    0.03854    0.33770
  3 O    -1.43917   -0.00095   -0.73115
  4 O     1.43938   -0.00113   -0.73103
  5 O    -0.00058   -0.07817   -1.16732
  6 O     0.00037    0.00413    1.08498
  7 Pd   -0.00248   -0.02788    0.25663
  8 Pd    0.00071    0.22070    0.63762
  9 O    -1.18864    0.00097    0.10691
 10 O     1.18850    0.00109    0.10857
 11 O     0.00347    0.04522   -0.37936
 12 O    -0.00148   -0.01835    0.10026
 13 Pd   -0.00382    0.00844   -0.10930
 14 Pd    0.00186   -0.00973   -0.00311
 15 O     0.01747    0.00837    0.01519
 16 O    -0.02014    0.00815   -0.00879
 17 O    -0.01515    0.04708    0.06756
 18 O    -0.00816    0.01255    0.01279
 19 Pd    0.00479    0.04035    0.10098
 20 Ir   -0.00705   -0.15321   -1.26070
 21 O    -0.18911    0.32564    0.26132
 22 O     0.22172    0.33868    0.27880
 23 O     0.00108   -0.01363   -0.07497
 24 O     0.00017   -0.00080    0.90514
 25 Pd   -0.00094   -0.00041   -0.20645
 26 Pd    0.00010   -0.00196    0.34351
 27 O    -1.44610    0.01556   -0.72557
 28 O     1.44636    0.01561   -0.72547
 29 O     0.00143    0.02765   -1.26060
 30 O    -0.00002   -0.00442    1.12555
 31 Pd    0.00081   -0.00948    0.23945
 32 Pd   -0.00076   -0.08154    0.58280
 33 O    -1.19118   -0.00375    0.07207
 34 O     1.19064   -0.00462    0.07085
 35 O    -0.00017   -0.03190   -0.32900
 36 O     0.00117    0.06602   -0.06729
 37 Pd   -0.00511    0.02980   -0.07214
 38 Pd   -0.00170   -0.02474   -0.00371
 39 O     0.00776   -0.00238    0.01133
 40 O    -0.00961    0.00431    0.00039
 41 O    -0.00096   -0.02385    0.01069
 42 O    -0.00321    0.01291   -0.02090
 43 Pd   -0.00656   -0.05968    0.06312
 44 Pd   -0.01942   -0.01048   -0.01118
 45 O    -0.19209   -0.25570    0.32092
 46 O     0.22938   -0.23705    0.35939
 47 O    -0.00179    0.02651   -0.02252
 48 O    -0.00024    0.02330    0.92617
 49 Pd   -0.00077    0.01372   -0.19995
 50 Pd   -0.00017   -0.03777    0.34362
 51 O    -1.44797   -0.01339   -0.72882
 52 O     1.44795   -0.01343   -0.72888
 53 O     0.00038    0.01355   -1.20377
 54 O     0.00038    0.00748    1.07465
 55 Pd   -0.00104    0.01686    0.27299
 56 Pd   -0.00156   -0.03575    0.45275
 57 O    -1.18858    0.01471    0.08739
 58 O     1.18866    0.01529    0.08767
 59 O    -0.00128    0.03180   -0.36549
 60 O    -0.00140   -0.08697   -0.04128
 61 Pd    0.00308   -0.00575   -0.06660
 62 Pd    0.00228    0.00395    0.00024
 63 O    -0.01003    0.01351    0.00222
 64 O     0.00718    0.00898   -0.00150
 65 O     0.01415   -0.00010    0.03323
 66 O     0.00125   -0.01051   -0.01569
 67 Pd    0.00344   -0.00906    0.02703
 68 Pd   -0.00392   -0.02247    0.04877
 69 O     0.03636    0.07647   -0.05035
 70 O    -0.00588    0.02474   -0.02669
 71 O     0.00419   -0.00663   -0.04796
 72 N     0.50713    0.77031    0.62870
 73 N    -0.53216   -0.82023   -0.57000
 74 O    -0.01045   -0.15277   -0.01090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243387    3.433078   25.920351    ( 0.0000,  0.0000,  0.0000)
  73 N      2.716026    2.652536   25.347340    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214080    4.879972   23.031454    ( 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  06:37:03  -3.68   +inf  -353.242788    4      1      
iter:   2  06:42:06  -3.29  -2.80  -355.003560    3      1      
iter:   3  06:47:11  -3.57  -1.92  -353.225440    3      1      
iter:   4  06:52:16  -4.43  -3.25  -353.224329    3      1      
iter:   5  06:57:21  -4.81  -3.19  -353.218340    3      1      
iter:   6  07:02:26  -5.54  -3.93  -353.219849    3      1      
iter:   7  07:07:31  -5.71  -3.46  -353.218544    3      1      
iter:   8  07:12:35  -5.75  -3.54  -353.218674    3      1      
iter:   9  07:17:41  -5.40  -3.48  -353.216356    3      1      
iter:  10  07:22:47  -5.54  -4.16  -353.215947    3      1      
iter:  11  07:27:54  -5.90  -3.94  -353.215938    3      1      
iter:  12  07:32:58  -6.52  -4.23  -353.216010    2      1      
iter:  13  07:38:02  -6.50  -4.35  -353.215774    3      1      
iter:  14  07:43:04  -7.00  -4.18  -353.215967    2      1      
iter:  15  07:48:04  -6.62  -4.46  -353.215886    3      1      
iter:  16  07:53:03  -6.79  -4.34  -353.215882    2      1      
iter:  17  07:58:03  -7.36  -4.52  -353.215988    2      1      
iter:  18  08:03:02  -7.20  -4.26  -353.216064    2      1      
iter:  19  08:08:00  -7.53  -4.53  -353.215974    2      1      

Converged after 19 iterations.

Dipole moment: (-53.568520, -53.572009, -0.291449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +48.299449
Potential:     -253.336719
External:        +0.000000
XC:            -168.801471
Entropy (-ST):   -2.166124
Local:          +21.705829
--------------------------
Free energy:   -354.299036
Extrapolated:  -353.215974

Fermi level: -7.10959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17089    0.14414
  0   342     -7.15745    0.13720
  0   343     -7.07624    0.09275
  0   344     -7.02590    0.06715

  1   341     -7.13517    0.25048
  1   342     -7.10271    0.21458
  1   343     -7.08111    0.19079
  1   344     -7.04485    0.15270



Forces in eV/Ang:
  0 O     0.00009   -0.02962    0.92487
  1 Pd   -0.00007    0.00232   -0.19679
  2 Pd    0.00013    0.03852    0.34028
  3 O    -1.43914   -0.00093   -0.72977
  4 O     1.43936   -0.00111   -0.72964
  5 O    -0.00059   -0.07821   -1.16761
  6 O     0.00037    0.00415    1.08611
  7 Pd   -0.00247   -0.02795    0.25670
  8 Pd    0.00070    0.22073    0.63718
  9 O    -1.18881    0.00101    0.10705
 10 O     1.18867    0.00114    0.10872
 11 O     0.00353    0.04521   -0.37905
 12 O    -0.00142   -0.01754    0.10054
 13 Pd   -0.00382    0.00814   -0.10824
 14 Pd    0.00185   -0.00958   -0.00291
 15 O     0.01757    0.00840    0.01610
 16 O    -0.02024    0.00819   -0.00787
 17 O    -0.01483    0.04666    0.07168
 18 O    -0.00857    0.01262    0.01254
 19 Pd    0.00487    0.03930    0.09408
 20 Ir   -0.00726   -0.15179   -1.26676
 21 O    -0.18914    0.32462    0.25459
 22 O     0.22176    0.33769    0.27234
 23 O     0.00166   -0.01361   -0.07363
 24 O     0.00017   -0.00070    0.90626
 25 Pd   -0.00094   -0.00030   -0.20447
 26 Pd    0.00010   -0.00193    0.34612
 27 O    -1.44602    0.01554   -0.72416
 28 O     1.44629    0.01559   -0.72406
 29 O     0.00145    0.02754   -1.26110
 30 O    -0.00002   -0.00436    1.12661
 31 Pd    0.00082   -0.00955    0.23948
 32 Pd   -0.00075   -0.08111    0.58308
 33 O    -1.19130   -0.00372    0.07222
 34 O     1.19075   -0.00459    0.07101
 35 O    -0.00017   -0.03185   -0.32869
 36 O     0.00111    0.06669   -0.06854
 37 Pd   -0.00511    0.02773   -0.07086
 38 Pd   -0.00168   -0.02444   -0.00358
 39 O     0.00800   -0.00264    0.01208
 40 O    -0.00984    0.00406    0.00121
 41 O    -0.00117   -0.01973    0.01179
 42 O    -0.00319    0.01289   -0.02188
 43 Pd   -0.00625   -0.06007    0.05714
 44 Pd   -0.01874   -0.00683   -0.05035
 45 O    -0.18698   -0.26119    0.30773
 46 O     0.22418   -0.24322    0.34595
 47 O    -0.00169    0.02682   -0.02333
 48 O    -0.00024    0.02323    0.92721
 49 Pd   -0.00077    0.01375   -0.19787
 50 Pd   -0.00018   -0.03777    0.34630
 51 O    -1.44795   -0.01337   -0.72746
 52 O     1.44792   -0.01341   -0.72753
 53 O     0.00039    0.01347   -1.20409
 54 O     0.00037    0.00740    1.07573
 55 Pd   -0.00103    0.01688    0.27300
 56 Pd   -0.00155   -0.03545    0.45302
 57 O    -1.18879    0.01469    0.08749
 58 O     1.18887    0.01526    0.08777
 59 O    -0.00133    0.03177   -0.36521
 60 O    -0.00144   -0.08595   -0.04232
 61 Pd    0.00294   -0.00711   -0.06631
 62 Pd    0.00229    0.00399    0.00045
 63 O    -0.01002    0.01327    0.00286
 64 O     0.00719    0.00873   -0.00082
 65 O     0.01425   -0.00004    0.03332
 66 O     0.00160   -0.01061   -0.01677
 67 Pd    0.00361   -0.00752    0.02172
 68 Pd   -0.00408   -0.01982    0.04371
 69 O     0.03344    0.07155   -0.05442
 70 O    -0.00320    0.02042   -0.03139
 71 O     0.00424   -0.00682   -0.04917
 72 N     0.15660    0.24107    0.24730
 73 N    -0.18273   -0.31240   -0.18399
 74 O    -0.01230   -0.12386    0.03531

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240607    3.435551   25.924032    ( 0.0000,  0.0000,  0.0000)
  73 N      2.715221    2.650631   25.346662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213470    4.873049   23.030866    ( 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  08:27:49  -3.73   +inf  -353.235542    4      1      
iter:   2  08:32:52  -3.44  -2.88  -354.401580    3      1      
iter:   3  08:37:58  -3.66  -2.00  -353.234214    3      1      
iter:   4  08:43:03  -4.51  -2.98  -353.221874    3      1      
iter:   5  08:48:07  -4.99  -3.47  -353.218749    3      1      
iter:   6  08:53:13  -5.60  -3.99  -353.220373    3      1      
iter:   7  08:58:18  -5.78  -3.50  -353.219193    3      1      
iter:   8  09:03:23  -5.93  -3.60  -353.220037    3      1      
iter:   9  09:08:29  -5.69  -3.45  -353.218064    3      1      
iter:  10  09:13:35  -5.57  -3.83  -353.217319    2      1      
iter:  11  09:18:41  -5.79  -4.04  -353.216964    3      1      
iter:  12  09:23:45  -6.55  -4.28  -353.217197    2      1      
iter:  13  09:28:50  -6.30  -4.40  -353.216993    3      1      
iter:  14  09:33:52  -6.69  -4.27  -353.217144    3      1      
iter:  15  09:38:52  -6.73  -4.59  -353.217119    3      1      
iter:  16  09:43:52  -7.07  -4.23  -353.217124    2      1      
iter:  17  09:48:51  -7.31  -4.48  -353.217174    2      1      
iter:  18  09:53:51  -7.41  -4.87  -353.217139    2      1      

Converged after 18 iterations.

Dipole moment: (-53.568320, -53.570994, -0.291739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.569746
Potential:     -252.752236
External:        +0.000000
XC:            -168.657511
Entropy (-ST):   -2.166077
Local:          +21.705900
--------------------------
Free energy:   -354.300177
Extrapolated:  -353.217139

Fermi level: -7.10995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17127    0.14415
  0   342     -7.15781    0.13721
  0   343     -7.07670    0.09281
  0   344     -7.02620    0.06713

  1   341     -7.13555    0.25051
  1   342     -7.10321    0.21474
  1   343     -7.08145    0.19078
  1   344     -7.04526    0.15275



Forces in eV/Ang:
  0 O     0.00009   -0.02961    0.92498
  1 Pd   -0.00007    0.00277   -0.19684
  2 Pd    0.00013    0.03878    0.34035
  3 O    -1.43925   -0.00064   -0.72984
  4 O     1.43947   -0.00082   -0.72971
  5 O    -0.00060   -0.07822   -1.16744
  6 O     0.00037    0.00445    1.08473
  7 Pd   -0.00247   -0.02764    0.25607
  8 Pd    0.00069    0.22110    0.63610
  9 O    -1.18871    0.00138    0.10676
 10 O     1.18857    0.00151    0.10843
 11 O     0.00352    0.04546   -0.37924
 12 O    -0.00142   -0.01657    0.10111
 13 Pd   -0.00380    0.00787   -0.10868
 14 Pd    0.00186   -0.00931   -0.00303
 15 O     0.01742    0.00863    0.01609
 16 O    -0.02011    0.00843   -0.00792
 17 O    -0.01480    0.04651    0.07202
 18 O    -0.00854    0.01266    0.01278
 19 Pd    0.00481    0.03947    0.09352
 20 Ir   -0.00726   -0.14857   -1.26728
 21 O    -0.18863    0.32461    0.25436
 22 O     0.22128    0.33764    0.27212
 23 O     0.00168   -0.01352   -0.07483
 24 O     0.00017   -0.00079    0.90633
 25 Pd   -0.00094   -0.00035   -0.20444
 26 Pd    0.00010   -0.00229    0.34616
 27 O    -1.44618    0.01545   -0.72411
 28 O     1.44644    0.01551   -0.72402
 29 O     0.00145    0.02743   -1.26097
 30 O    -0.00001   -0.00473    1.12542
 31 Pd    0.00082   -0.00969    0.23873
 32 Pd   -0.00074   -0.08122    0.58237
 33 O    -1.19118   -0.00381    0.07192
 34 O     1.19063   -0.00469    0.07070
 35 O    -0.00018   -0.03217   -0.32891
 36 O     0.00104    0.06684   -0.06851
 37 Pd   -0.00506    0.02626   -0.07074
 38 Pd   -0.00167   -0.02443   -0.00341
 39 O     0.00819   -0.00288    0.01199
 40 O    -0.01001    0.00385    0.00112
 41 O    -0.00122   -0.01625    0.01163
 42 O    -0.00317    0.01285   -0.02158
 43 Pd   -0.00606   -0.06020    0.05677
 44 Pd   -0.01871   -0.00676   -0.04864
 45 O    -0.18439   -0.26554    0.30394
 46 O     0.22135   -0.24826    0.34165
 47 O    -0.00154    0.02688   -0.02399
 48 O    -0.00024    0.02323    0.92714
 49 Pd   -0.00077    0.01347   -0.19794
 50 Pd   -0.00018   -0.03769    0.34619
 51 O    -1.44805   -0.01358   -0.72756
 52 O     1.44803   -0.01362   -0.72762
 53 O     0.00038    0.01339   -1.20377
 54 O     0.00038    0.00748    1.07504
 55 Pd   -0.00103    0.01661    0.27236
 56 Pd   -0.00154   -0.03514    0.45251
 57 O    -1.18871    0.01444    0.08717
 58 O     1.18879    0.01501    0.08744
 59 O    -0.00133    0.03183   -0.36535
 60 O    -0.00144   -0.08500   -0.04237
 61 Pd    0.00289   -0.00878   -0.06626
 62 Pd    0.00228    0.00411    0.00059
 63 O    -0.00994    0.01294    0.00295
 64 O     0.00711    0.00840   -0.00072
 65 O     0.01446   -0.00045    0.03193
 66 O     0.00154   -0.01061   -0.01661
 67 Pd    0.00384   -0.00737    0.02242
 68 Pd   -0.00427   -0.01881    0.04474
 69 O     0.03025    0.06673   -0.05236
 70 O    -0.00048    0.01637   -0.02972
 71 O     0.00424   -0.00702   -0.04946
 72 N    -0.13876   -0.19664   -0.08266
 73 N     0.11555    0.13191    0.13733
 74 O    -0.00972   -0.08681    0.04264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237442    3.433845   25.926174    ( 0.0000,  0.0000,  0.0000)
  73 N      2.715768    2.649131   25.347927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212768    4.863847   23.030949    ( 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  10:25:37  -3.75   +inf  -353.269879    3      1      
iter:   2  10:30:41  -3.03  -2.68  -356.121005    4      1      
iter:   3  10:35:46  -3.31  -1.83  -353.263001    4      1      
iter:   4  10:40:51  -4.05  -2.71  -353.224912    3      1      
iter:   5  10:45:55  -4.75  -3.18  -353.219705    2      1      
iter:   6  10:51:02  -4.97  -3.35  -353.218768    3      1      
iter:   7  10:56:06  -5.57  -4.01  -353.218343    2      1      
iter:   8  11:01:13  -5.99  -4.03  -353.218279    3      1      
iter:   9  11:06:18  -6.17  -4.26  -353.218239    3      1      
iter:  10  11:11:22  -6.23  -4.41  -353.218300    2      1      
iter:  11  11:16:28  -6.57  -4.23  -353.218152    3      1      
iter:  12  11:21:34  -6.50  -4.53  -353.218336    2      1      
iter:  13  11:26:39  -7.38  -4.51  -353.218247    2      1      
iter:  14  11:31:45  -7.34  -4.75  -353.218257    2      1      
iter:  15  11:36:53  -7.10  -4.78  -353.218354    2      1      
iter:  16  11:41:56  -7.48  -4.49  -353.218348    2      1      

Converged after 16 iterations.

Dipole moment: (-53.567898, -53.567614, -0.299571) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.792406
Potential:     -252.935726
External:        +0.000000
XC:            -168.703133
Entropy (-ST):   -2.166004
Local:          +21.711107
--------------------------
Free energy:   -354.301350
Extrapolated:  -353.218348

Fermi level: -7.11591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17743    0.14425
  0   342     -7.16370    0.13717
  0   343     -7.08272    0.09284
  0   344     -7.03236    0.06722

  1   341     -7.14161    0.25062
  1   342     -7.10936    0.21496
  1   343     -7.08752    0.19089
  1   344     -7.05146    0.15300



Forces in eV/Ang:
  0 O     0.00009   -0.02996    0.92585
  1 Pd   -0.00007    0.00237   -0.19754
  2 Pd    0.00013    0.03845    0.33952
  3 O    -1.43933   -0.00094   -0.73090
  4 O     1.43956   -0.00112   -0.73078
  5 O    -0.00062   -0.07835   -1.16793
  6 O     0.00037    0.00406    1.08636
  7 Pd   -0.00247   -0.02804    0.25650
  8 Pd    0.00067    0.22072    0.63612
  9 O    -1.18880    0.00108    0.10679
 10 O     1.18865    0.00120    0.10845
 11 O     0.00356    0.04507   -0.37857
 12 O    -0.00132   -0.01611    0.10200
 13 Pd   -0.00377    0.00711   -0.10785
 14 Pd    0.00183   -0.00952   -0.00225
 15 O     0.01698    0.00840    0.01620
 16 O    -0.01968    0.00819   -0.00784
 17 O    -0.01445    0.04599    0.07347
 18 O    -0.00884    0.01230    0.01360
 19 Pd    0.00467    0.03893    0.09282
 20 Ir   -0.00718   -0.14587   -1.27560
 21 O    -0.18895    0.32368    0.25684
 22 O     0.22163    0.33667    0.27433
 23 O     0.00138   -0.01449   -0.08292
 24 O     0.00017   -0.00049    0.90721
 25 Pd   -0.00094   -0.00017   -0.20545
 26 Pd    0.00009   -0.00192    0.34538
 27 O    -1.44614    0.01551   -0.72532
 28 O     1.44641    0.01557   -0.72523
 29 O     0.00148    0.02738   -1.26184
 30 O    -0.00001   -0.00433    1.12681
 31 Pd    0.00082   -0.00969    0.23927
 32 Pd   -0.00074   -0.08026    0.58264
 33 O    -1.19115   -0.00374    0.07202
 34 O     1.19059   -0.00463    0.07079
 35 O    -0.00018   -0.03176   -0.32828
 36 O     0.00097    0.06752   -0.06775
 37 Pd   -0.00501    0.02483   -0.06854
 38 Pd   -0.00164   -0.02384   -0.00246
 39 O     0.00796   -0.00296    0.01211
 40 O    -0.00973    0.00378    0.00128
 41 O    -0.00139   -0.01234    0.01306
 42 O    -0.00320    0.01283   -0.02104
 43 Pd   -0.00617   -0.06002    0.05507
 44 Pd   -0.01861   -0.00316   -0.02880
 45 O    -0.18104   -0.26927    0.29979
 46 O     0.21776   -0.25301    0.33597
 47 O    -0.00171    0.02809   -0.02891
 48 O    -0.00024    0.02315    0.92808
 49 Pd   -0.00077    0.01385   -0.19864
 50 Pd   -0.00018   -0.03774    0.34568
 51 O    -1.44817   -0.01332   -0.72863
 52 O     1.44814   -0.01336   -0.72869
 53 O     0.00038    0.01332   -1.20445
 54 O     0.00037    0.00746    1.07575
 55 Pd   -0.00103    0.01687    0.27272
 56 Pd   -0.00153   -0.03482    0.45281
 57 O    -1.18888    0.01473    0.08714
 58 O     1.18895    0.01530    0.08741
 59 O    -0.00136    0.03182   -0.36480
 60 O    -0.00147   -0.08316   -0.04285
 61 Pd    0.00278   -0.01024   -0.06486
 62 Pd    0.00230    0.00425    0.00170
 63 O    -0.01044    0.01271    0.00287
 64 O     0.00763    0.00818   -0.00079
 65 O     0.01441   -0.00033    0.03169
 66 O     0.00170   -0.01043   -0.01599
 67 Pd    0.00388   -0.00726    0.02422
 68 Pd   -0.00439   -0.01824    0.04441
 69 O     0.02373    0.05845   -0.04740
 70 O     0.00590    0.00888   -0.02590
 71 O     0.00415   -0.00703   -0.05325
 72 N    -0.03957   -0.03972    0.00817
 73 N     0.03370    0.00826    0.01165
 74 O    -0.00893   -0.09382    0.01430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237347    3.433699   25.926663    ( 0.0000,  0.0000,  0.0000)
  73 N      2.715590    2.647890   25.347704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212610    4.861951   23.031352    ( 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  12:17:08  -4.57   +inf  -353.251956    3      1      
iter:   2  12:22:12  -3.24  -2.75  -355.358084    3      1      
iter:   3  12:27:18  -3.40  -1.89  -353.265305    3      1      
iter:   4  12:32:23  -4.18  -2.73  -353.225794    3      1      
iter:   5  12:37:28  -4.75  -3.24  -353.219421    3      1      
iter:   6  12:42:34  -5.52  -3.83  -353.219588    2      1      
iter:   7  12:47:40  -5.96  -3.84  -353.218996    2      1      
iter:   8  12:52:45  -6.42  -4.02  -353.219042    3      1      
iter:   9  12:57:50  -6.80  -3.94  -353.218958    2      1      
iter:  10  13:02:56  -6.90  -3.90  -353.218679    3      1      
iter:  11  13:08:00  -6.57  -4.21  -353.218367    3      1      
iter:  12  13:13:08  -7.32  -4.64  -353.218384    2      1      
iter:  13  13:18:12  -7.06  -4.75  -353.218374    2      1      
iter:  14  13:23:14  -7.31  -4.82  -353.218278    2      1      
iter:  15  13:28:01  -7.78  -4.77  -353.218348    2      1      

Converged after 15 iterations.

Dipole moment: (-53.568179, -53.570283, -0.292591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.458489
Potential:     -252.652164
External:        +0.000000
XC:            -168.648562
Entropy (-ST):   -2.166178
Local:          +21.706977
--------------------------
Free energy:   -354.301438
Extrapolated:  -353.218348

Fermi level: -7.11076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17225    0.14423
  0   342     -7.15853    0.13716
  0   343     -7.07756    0.09283
  0   344     -7.02709    0.06716

  1   341     -7.13643    0.25059
  1   342     -7.10426    0.21500
  1   343     -7.08233    0.19084
  1   344     -7.04626    0.15294



Forces in eV/Ang:
  0 O     0.00009   -0.02995    0.92417
  1 Pd   -0.00006    0.00242   -0.19798
  2 Pd    0.00013    0.03852    0.33790
  3 O    -1.43909   -0.00091   -0.73050
  4 O     1.43932   -0.00110   -0.73037
  5 O    -0.00061   -0.07828   -1.16703
  6 O     0.00037    0.00414    1.08454
  7 Pd   -0.00247   -0.02805    0.25552
  8 Pd    0.00066    0.22082    0.63511
  9 O    -1.18861    0.00114    0.10640
 10 O     1.18847    0.00127    0.10805
 11 O     0.00353    0.04516   -0.37972
 12 O    -0.00137   -0.01598    0.10087
 13 Pd   -0.00377    0.00675   -0.10954
 14 Pd    0.00184   -0.00950   -0.00319
 15 O     0.01711    0.00838    0.01527
 16 O    -0.01980    0.00817   -0.00878
 17 O    -0.01476    0.04552    0.07115
 18 O    -0.00866    0.01215    0.01199
 19 Pd    0.00475    0.03908    0.09686
 20 Ir   -0.00726   -0.14344   -1.26217
 21 O    -0.18840    0.32440    0.25803
 22 O     0.22114    0.33733    0.27567
 23 O     0.00155   -0.01360   -0.07380
 24 O     0.00017   -0.00049    0.90555
 25 Pd   -0.00094   -0.00012   -0.20585
 26 Pd    0.00009   -0.00195    0.34378
 27 O    -1.44590    0.01553   -0.72490
 28 O     1.44617    0.01559   -0.72481
 29 O     0.00145    0.02731   -1.26077
 30 O    -0.00001   -0.00440    1.12499
 31 Pd    0.00082   -0.00964    0.23826
 32 Pd   -0.00074   -0.08019    0.58179
 33 O    -1.19095   -0.00373    0.07163
 34 O     1.19040   -0.00462    0.07041
 35 O    -0.00018   -0.03179   -0.32939
 36 O     0.00102    0.06778   -0.06877
 37 Pd   -0.00493    0.02383   -0.07086
 38 Pd   -0.00165   -0.02367   -0.00357
 39 O     0.00815   -0.00302    0.01119
 40 O    -0.00994    0.00373    0.00031
 41 O    -0.00110   -0.01065    0.01011
 42 O    -0.00317    0.01295   -0.02238
 43 Pd   -0.00584   -0.06002    0.06125
 44 Pd   -0.01939   -0.00858   -0.02103
 45 O    -0.18167   -0.27131    0.30248
 46 O     0.21820   -0.25506    0.33907
 47 O    -0.00130    0.02632   -0.02188
 48 O    -0.00024    0.02314    0.92638
 49 Pd   -0.00077    0.01381   -0.19903
 50 Pd   -0.00018   -0.03777    0.34404
 51 O    -1.44795   -0.01337   -0.72820
 52 O     1.44793   -0.01341   -0.72826
 53 O     0.00038    0.01325   -1.20334
 54 O     0.00038    0.00747    1.07397
 55 Pd   -0.00103    0.01680    0.27180
 56 Pd   -0.00153   -0.03483    0.45207
 57 O    -1.18868    0.01466    0.08681
 58 O     1.18876    0.01523    0.08708
 59 O    -0.00135    0.03173   -0.36583
 60 O    -0.00147   -0.08282   -0.04378
 61 Pd    0.00281   -0.01062   -0.06626
 62 Pd    0.00230    0.00419    0.00067
 63 O    -0.01020    0.01277    0.00226
 64 O     0.00738    0.00827   -0.00141
 65 O     0.01434   -0.00068    0.03101
 66 O     0.00162   -0.01040   -0.01738
 67 Pd    0.00406   -0.00692    0.02687
 68 Pd   -0.00449   -0.01730    0.05171
 69 O     0.02426    0.05844   -0.04626
 70 O     0.00507    0.00886   -0.02431
 71 O     0.00418   -0.00657   -0.04707
 72 N    -0.11643   -0.15999   -0.04679
 73 N     0.09647    0.10714    0.11878
 74 O    -0.01015   -0.09924    0.02840

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.235790    3.431362   25.928478    ( 0.0000,  0.0000,  0.0000)
  73 N      2.715767    2.644504   25.348592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211914    4.853591   23.032943    ( 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  14:12:09  -3.82   +inf  -353.223138    3      1      
iter:   2  14:17:13  -4.13  -3.22  -353.258028    3      1      
iter:   3  14:22:18  -4.53  -2.79  -353.218845    3      1      
iter:   4  14:27:24  -5.31  -3.72  -353.220279    2      1      
iter:   5  14:32:28  -5.99  -3.56  -353.219390    3      1      
iter:   6  14:37:33  -6.41  -4.30  -353.219181    2      1      
iter:   7  14:42:37  -6.57  -4.33  -353.219173    2      1      
iter:   8  14:47:42  -6.89  -4.47  -353.219457    2      1      
iter:   9  14:52:45  -6.77  -3.99  -353.218965    2      1      
iter:  10  14:57:51  -6.71  -4.41  -353.219176    2      1      
iter:  11  15:02:58  -7.03  -4.71  -353.219072    2      1      
iter:  12  15:08:03  -7.25  -4.70  -353.219145    2      1      
iter:  13  15:13:08  -7.40  -4.95  -353.219077    2      1      
iter:  14  15:18:13  -7.91  -4.55  -353.219095    2      1      

Converged after 14 iterations.

Dipole moment: (-53.567878, -53.568100, -0.297960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.357662
Potential:     -252.581829
External:        +0.000000
XC:            -168.621070
Entropy (-ST):   -2.166556
Local:          +21.709420
--------------------------
Free energy:   -354.302373
Extrapolated:  -353.219095

Fermi level: -7.11447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17615    0.14433
  0   342     -7.16222    0.13715
  0   343     -7.08102    0.09270
  0   344     -7.03088    0.06720

  1   341     -7.14009    0.25053
  1   342     -7.10812    0.21517
  1   343     -7.08617    0.19099
  1   344     -7.05027    0.15324



Forces in eV/Ang:
  0 O     0.00009   -0.03016    0.92454
  1 Pd   -0.00006    0.00228   -0.19683
  2 Pd    0.00013    0.03846    0.33940
  3 O    -1.43889   -0.00102   -0.73063
  4 O     1.43911   -0.00121   -0.73051
  5 O    -0.00065   -0.07833   -1.16723
  6 O     0.00037    0.00409    1.08933
  7 Pd   -0.00247   -0.02826    0.25766
  8 Pd    0.00065    0.22077    0.63671
  9 O    -1.18868    0.00103    0.10710
 10 O     1.18853    0.00115    0.10875
 11 O     0.00352    0.04509   -0.37892
 12 O    -0.00119   -0.01519    0.10218
 13 Pd   -0.00376    0.00633   -0.10856
 14 Pd    0.00182   -0.00945   -0.00278
 15 O     0.01699    0.00834    0.01590
 16 O    -0.01969    0.00811   -0.00811
 17 O    -0.01469    0.04488    0.07214
 18 O    -0.00872    0.01210    0.01224
 19 Pd    0.00473    0.03854    0.09459
 20 Ir   -0.00742   -0.14040   -1.26515
 21 O    -0.18887    0.32413    0.25773
 22 O     0.22158    0.33708    0.27530
 23 O     0.00163   -0.01386   -0.07732
 24 O     0.00017   -0.00033    0.90598
 25 Pd   -0.00094    0.00004   -0.20478
 26 Pd    0.00009   -0.00181    0.34538
 27 O    -1.44564    0.01560   -0.72505
 28 O     1.44591    0.01566   -0.72495
 29 O     0.00144    0.02725   -1.26101
 30 O    -0.00001   -0.00424    1.12961
 31 Pd    0.00082   -0.00959    0.24038
 32 Pd   -0.00072   -0.07964    0.58362
 33 O    -1.19091   -0.00365    0.07242
 34 O     1.19036   -0.00454    0.07120
 35 O    -0.00017   -0.03163   -0.32875
 36 O     0.00108    0.06767   -0.06676
 37 Pd   -0.00484    0.02225   -0.06906
 38 Pd   -0.00164   -0.02325   -0.00297
 39 O     0.00843   -0.00329    0.01187
 40 O    -0.01020    0.00348    0.00100
 41 O    -0.00155   -0.00715    0.00840
 42 O    -0.00319    0.01270   -0.02197
 43 Pd   -0.00567   -0.05919    0.05991
 44 Pd   -0.01998   -0.00638    0.02369
 45 O    -0.17795   -0.27448    0.29718
 46 O     0.21430   -0.25919    0.33288
 47 O    -0.00149    0.02749   -0.02440
 48 O    -0.00024    0.02307    0.92674
 49 Pd   -0.00077    0.01392   -0.19782
 50 Pd   -0.00018   -0.03785    0.34570
 51 O    -1.44780   -0.01331   -0.72828
 52 O     1.44777   -0.01335   -0.72835
 53 O     0.00036    0.01315   -1.20350
 54 O     0.00038    0.00737    1.07838
 55 Pd   -0.00102    0.01683    0.27387
 56 Pd   -0.00152   -0.03459    0.45405
 57 O    -1.18883    0.01474    0.08755
 58 O     1.18891    0.01531    0.08781
 59 O    -0.00134    0.03164   -0.36504
 60 O    -0.00143   -0.08116   -0.04323
 61 Pd    0.00273   -0.01170   -0.06579
 62 Pd    0.00230    0.00416    0.00102
 63 O    -0.01009    0.01263    0.00267
 64 O     0.00729    0.00813   -0.00095
 65 O     0.01415   -0.00031    0.03018
 66 O     0.00165   -0.01023   -0.01723
 67 Pd    0.00418   -0.00764    0.02780
 68 Pd   -0.00466   -0.01679    0.05173
 69 O     0.01820    0.04979   -0.03858
 70 O     0.01109    0.00086   -0.01760
 71 O     0.00417   -0.00703   -0.04913
 72 N    -0.15560   -0.20351   -0.10583
 73 N     0.13799    0.18984    0.14162
 74 O    -0.00882   -0.10647   -0.02211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd   O      O O             
           Pd   O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.231233    3.426233   25.933200    ( 0.0000,  0.0000,  0.0000)
  73 N      2.716324    2.636874   25.350445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210148    4.831362   23.035268    ( 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  15:58:58  -2.99   +inf  -353.319621    2      1      
iter:   2  16:04:01  -2.72  -2.53  -359.326711    4      1      
iter:   3  16:09:06  -3.02  -1.70  -353.242903    4      1      
iter:   4  16:14:12  -3.65  -2.85  -353.234907    3      1      
iter:   5  16:19:16  -4.47  -3.05  -353.230841    3      1      
iter:   6  16:24:20  -4.86  -3.11  -353.221252    2      1      
iter:   7  16:29:25  -5.48  -3.65  -353.222181    3      1      
iter:   8  16:34:30  -5.66  -3.55  -353.221012    2      1      
iter:   9  16:39:34  -6.12  -3.86  -353.220913    2      1      
iter:  10  16:44:36  -5.96  -3.83  -353.220139    2      1      
iter:  11  16:49:44  -6.00  -4.23  -353.220297    2      1      
iter:  12  16:54:51  -6.22  -4.23  -353.220026    2      1      
iter:  13  16:59:55  -6.76  -4.27  -353.220060    2      1      
iter:  14  17:05:00  -6.66  -4.42  -353.220225    2      1      
iter:  15  17:10:05  -6.73  -4.42  -353.220107    2      1      
iter:  16  17:15:11  -7.07  -4.56  -353.220115    2      1      
iter:  17  17:20:13  -7.30  -4.54  -353.220216    2      1      
iter:  18  17:25:14  -7.63  -4.58  -353.220143    2      1      

Converged after 18 iterations.

Dipole moment: (-53.567828, -53.566372, -0.299507) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.010832
Potential:     -252.299732
External:        +0.000000
XC:            -168.556402
Entropy (-ST):   -2.167041
Local:          +21.708679
--------------------------
Free energy:   -354.303664
Extrapolated:  -353.220143

Fermi level: -7.11605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17785    0.14439
  0   342     -7.16362    0.13705
  0   343     -7.08266    0.09273
  0   344     -7.03245    0.06719

  1   341     -7.14171    0.25058
  1   342     -7.11020    0.21573
  1   343     -7.08775    0.19098
  1   344     -7.05208    0.15348



Forces in eV/Ang:
  0 O     0.00009   -0.03050    0.92396
  1 Pd   -0.00005    0.00233   -0.19720
  2 Pd    0.00013    0.03841    0.33907
  3 O    -1.43862   -0.00102   -0.73080
  4 O     1.43884   -0.00121   -0.73068
  5 O    -0.00068   -0.07841   -1.16720
  6 O     0.00036    0.00397    1.08864
  7 Pd   -0.00246   -0.02845    0.25685
  8 Pd    0.00060    0.22082    0.63566
  9 O    -1.18885    0.00110    0.10715
 10 O     1.18870    0.00122    0.10879
 11 O     0.00349    0.04503   -0.37842
 12 O    -0.00104   -0.01375    0.10198
 13 Pd   -0.00374    0.00499   -0.10884
 14 Pd    0.00184   -0.00925   -0.00331
 15 O     0.01626    0.00845    0.01614
 16 O    -0.01899    0.00820   -0.00791
 17 O    -0.01472    0.04284    0.07299
 18 O    -0.00873    0.01178    0.01259
 19 Pd    0.00464    0.03801    0.09378
 20 Ir   -0.00754   -0.13249   -1.26619
 21 O    -0.18930    0.32358    0.25708
 22 O     0.22202    0.33651    0.27465
 23 O     0.00161   -0.01400   -0.07817
 24 O     0.00017   -0.00003    0.90538
 25 Pd   -0.00094    0.00024   -0.20533
 26 Pd    0.00009   -0.00175    0.34513
 27 O    -1.44522    0.01561   -0.72523
 28 O     1.44549    0.01568   -0.72514
 29 O     0.00144    0.02700   -1.26104
 30 O     0.00001   -0.00419    1.12866
 31 Pd    0.00083   -0.00966    0.23956
 32 Pd   -0.00070   -0.07845    0.58342
 33 O    -1.19087   -0.00354    0.07260
 34 O     1.19033   -0.00444    0.07137
 35 O    -0.00018   -0.03155   -0.32810
 36 O     0.00099    0.06825   -0.06700
 37 Pd   -0.00454    0.01659   -0.06820
 38 Pd   -0.00160   -0.02218   -0.00323
 39 O     0.00823   -0.00400    0.01206
 40 O    -0.00998    0.00283    0.00115
 41 O    -0.00174    0.00427    0.00494
 42 O    -0.00317    0.01272   -0.02164
 43 Pd   -0.00523   -0.05892    0.06086
 44 Pd   -0.02153   -0.00850    0.09618
 45 O    -0.16878   -0.28619    0.28638
 46 O     0.20444   -0.27299    0.32045
 47 O    -0.00198    0.02751   -0.02454
 48 O    -0.00024    0.02285    0.92604
 49 Pd   -0.00077    0.01408   -0.19814
 50 Pd   -0.00018   -0.03788    0.34560
 51 O    -1.44756   -0.01330   -0.72844
 52 O     1.44753   -0.01334   -0.72850
 53 O     0.00035    0.01291   -1.20323
 54 O     0.00039    0.00742    1.07738
 55 Pd   -0.00101    0.01676    0.27303
 56 Pd   -0.00150   -0.03382    0.45441
 57 O    -1.18916    0.01471    0.08765
 58 O     1.18923    0.01527    0.08791
 59 O    -0.00134    0.03159   -0.36450
 60 O    -0.00145   -0.07746   -0.04518
 61 Pd    0.00262   -0.01509   -0.06572
 62 Pd    0.00228    0.00420    0.00101
 63 O    -0.01075    0.01211    0.00284
 64 O     0.00792    0.00765   -0.00070
 65 O     0.01422   -0.00051    0.02723
 66 O     0.00172   -0.01029   -0.01723
 67 Pd    0.00445   -0.00759    0.03101
 68 Pd   -0.00503   -0.01232    0.05636
 69 O     0.00758    0.03233   -0.02786
 70 O     0.02120   -0.01501   -0.00810
 71 O     0.00415   -0.00688   -0.04830
 72 N    -0.22558   -0.27603   -0.19381
 73 N     0.23739    0.30908    0.21708
 74 O    -0.01032   -0.03312   -0.11806

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd   O      O O             
           Pd   O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.227144    3.421396   25.936945    ( 0.0000,  0.0000,  0.0000)
  73 N      2.717556    2.630164   25.352252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208491    4.812189   23.036645    ( 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  18:11:01  -3.14   +inf  -353.226043    3      1      
iter:   2  18:16:05  -3.96  -3.25  -353.328967    3      1      
iter:   3  18:21:10  -4.35  -2.51  -353.227139    3      1      
iter:   4  18:26:16  -4.75  -3.01  -353.221195    3      1      
iter:   5  18:31:22  -5.34  -3.41  -353.220939    2      1      
iter:   6  18:36:27  -5.73  -4.06  -353.220510    2      1      
iter:   7  18:41:31  -5.82  -4.15  -353.220512    2      1      
iter:   8  18:46:34  -5.86  -3.96  -353.220406    3      1      
iter:   9  18:51:38  -6.05  -4.09  -353.220574    2      1      
iter:  10  18:56:46  -6.40  -4.40  -353.220585    2      1      
iter:  11  19:01:50  -6.87  -4.53  -353.220410    2      1      
iter:  12  19:06:53  -6.78  -4.16  -353.220544    2      1      
iter:  13  19:11:57  -6.77  -4.45  -353.220748    2      1      
iter:  14  19:17:01  -7.14  -4.38  -353.220541    2      1      
iter:  15  19:22:06  -7.52  -4.74  -353.220523    2      1      

Converged after 15 iterations.

Dipole moment: (-53.567498, -53.564332, -0.300808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.916242
Potential:     -252.223556
External:        +0.000000
XC:            -168.539750
Entropy (-ST):   -2.167322
Local:          +21.710202
--------------------------
Free energy:   -354.304184
Extrapolated:  -353.220523

Fermi level: -7.11702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17896    0.14446
  0   342     -7.16455    0.13703
  0   343     -7.08377    0.09281
  0   344     -7.03348    0.06722

  1   341     -7.14278    0.25069
  1   342     -7.11161    0.21621
  1   343     -7.08873    0.19099
  1   344     -7.05336    0.15378



Forces in eV/Ang:
  0 O     0.00009   -0.03069    0.92511
  1 Pd   -0.00005    0.00297   -0.19716
  2 Pd    0.00014    0.03871    0.33953
  3 O    -1.43909   -0.00064   -0.73061
  4 O     1.43932   -0.00084   -0.73049
  5 O    -0.00074   -0.07837   -1.16700
  6 O     0.00036    0.00441    1.08655
  7 Pd   -0.00245   -0.02801    0.25672
  8 Pd    0.00056    0.22134    0.63401
  9 O    -1.18868    0.00174    0.10669
 10 O     1.18852    0.00186    0.10831
 11 O     0.00349    0.04535   -0.37913
 12 O    -0.00084   -0.01150    0.10301
 13 Pd   -0.00371    0.00430   -0.10896
 14 Pd    0.00183   -0.00889   -0.00334
 15 O     0.01611    0.00887    0.01605
 16 O    -0.01885    0.00860   -0.00805
 17 O    -0.01454    0.04184    0.07397
 18 O    -0.00883    0.01181    0.01286
 19 Pd    0.00455    0.03790    0.09196
 20 Ir   -0.00780   -0.12441   -1.26888
 21 O    -0.18844    0.32358    0.25706
 22 O     0.22118    0.33652    0.27455
 23 O     0.00165   -0.01405   -0.08149
 24 O     0.00017   -0.00002    0.90637
 25 Pd   -0.00093    0.00022   -0.20530
 26 Pd    0.00009   -0.00220    0.34561
 27 O    -1.44575    0.01547   -0.72491
 28 O     1.44602    0.01553   -0.72482
 29 O     0.00144    0.02662   -1.26099
 30 O     0.00002   -0.00474    1.12692
 31 Pd    0.00083   -0.00995    0.23929
 32 Pd   -0.00069   -0.07820    0.58221
 33 O    -1.19053   -0.00381    0.07224
 34 O     1.18998   -0.00472    0.07099
 35 O    -0.00018   -0.03203   -0.32905
 36 O     0.00091    0.06820   -0.06605
 37 Pd   -0.00426    0.01181   -0.06705
 38 Pd   -0.00157   -0.02195   -0.00287
 39 O     0.00898   -0.00463    0.01204
 40 O    -0.01068    0.00225    0.00109
 41 O    -0.00236    0.01320    0.00125
 42 O    -0.00323    0.01233   -0.02132
 43 Pd   -0.00490   -0.05830    0.06031
 44 Pd   -0.02265   -0.01178    0.15535
 45 O    -0.16036   -0.29684    0.27622
 46 O     0.19541   -0.28598    0.30856
 47 O    -0.00207    0.02876   -0.02662
 48 O    -0.00023    0.02282    0.92660
 49 Pd   -0.00077    0.01383   -0.19803
 50 Pd   -0.00018   -0.03776    0.34604
 51 O    -1.44808   -0.01354   -0.72836
 52 O     1.44805   -0.01357   -0.72841
 53 O     0.00032    0.01280   -1.20282
 54 O     0.00039    0.00758    1.07604
 55 Pd   -0.00099    0.01636    0.27277
 56 Pd   -0.00149   -0.03299    0.45399
 57 O    -1.18905    0.01445    0.08713
 58 O     1.18910    0.01500    0.08737
 59 O    -0.00133    0.03175   -0.36520
 60 O    -0.00146   -0.07496   -0.04584
 61 Pd    0.00253   -0.01859   -0.06537
 62 Pd    0.00224    0.00467    0.00129
 63 O    -0.01026    0.01144    0.00259
 64 O     0.00743    0.00701   -0.00089
 65 O     0.01446   -0.00070    0.02513
 66 O     0.00168   -0.01009   -0.01714
 67 Pd    0.00464   -0.00820    0.03514
 68 Pd   -0.00547   -0.01036    0.06029
 69 O    -0.00282    0.01715   -0.01784
 70 O     0.03117   -0.02864    0.00008
 71 O     0.00407   -0.00767   -0.04925
 72 N    -0.21483   -0.24889   -0.22136
 73 N     0.22904    0.28793    0.17444
 74 O    -0.01139    0.05237   -0.18130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd   O      O O             
           Pd   O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223112    3.416802   25.940041    ( 0.0000,  0.0000,  0.0000)
  73 N      2.718938    2.623789   25.353725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206871    4.794759   23.037424    ( 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  20:32:37  -3.21   +inf  -353.223375    3      1      
iter:   2  20:37:42  -4.11  -3.41  -353.270486    3      1      
iter:   3  20:42:49  -4.63  -2.63  -353.220803    3      1      
iter:   4  20:47:53  -4.94  -3.31  -353.220278    2      1      
iter:   5  20:53:00  -5.47  -3.98  -353.220368    2      1      
iter:   6  20:58:05  -5.61  -3.94  -353.219845    3      1      
iter:   7  21:03:11  -5.68  -3.95  -353.219954    2      1      
iter:   8  21:08:16  -6.10  -4.34  -353.220102    2      1      
iter:   9  21:13:21  -6.48  -4.46  -353.220076    2      1      
iter:  10  21:18:25  -6.54  -4.51  -353.220288    2      1      
iter:  11  21:23:30  -6.61  -4.00  -353.219967    2      1      
iter:  12  21:28:35  -6.87  -4.14  -353.220238    2      1      
iter:  13  21:33:42  -6.90  -4.33  -353.220026    2      1      
iter:  14  21:38:47  -7.26  -4.59  -353.220115    2      1      
iter:  15  21:43:49  -7.51  -4.67  -353.220116    2      1      

Converged after 15 iterations.

Dipole moment: (-53.567270, -53.562963, -0.301868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.911356
Potential:     -252.222639
External:        +0.000000
XC:            -168.536528
Entropy (-ST):   -2.167440
Local:          +21.711416
--------------------------
Free energy:   -354.303836
Extrapolated:  -353.220116

Fermi level: -7.11769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17985    0.14457
  0   342     -7.16509    0.13696
  0   343     -7.08449    0.09283
  0   344     -7.03457    0.06742

  1   341     -7.14356    0.25081
  1   342     -7.11268    0.21665
  1   343     -7.08953    0.19114
  1   344     -7.05436    0.15411



Forces in eV/Ang:
  0 O     0.00009   -0.03116    0.92543
  1 Pd   -0.00004    0.00259   -0.19700
  2 Pd    0.00014    0.03843    0.33953
  3 O    -1.43909   -0.00102   -0.73049
  4 O     1.43932   -0.00121   -0.73037
  5 O    -0.00078   -0.07858   -1.16702
  6 O     0.00035    0.00402    1.08735
  7 Pd   -0.00244   -0.02857    0.25725
  8 Pd    0.00052    0.22098    0.63403
  9 O    -1.18869    0.00134    0.10700
 10 O     1.18851    0.00145    0.10861
 11 O     0.00351    0.04495   -0.37851
 12 O    -0.00073   -0.01046    0.10405
 13 Pd   -0.00370    0.00307   -0.10801
 14 Pd    0.00181   -0.00904   -0.00230
 15 O     0.01569    0.00865    0.01645
 16 O    -0.01845    0.00835   -0.00766
 17 O    -0.01437    0.03984    0.07577
 18 O    -0.00904    0.01155    0.01282
 19 Pd    0.00450    0.03691    0.09113
 20 Ir   -0.00801   -0.11752   -1.27008
 21 O    -0.18877    0.32262    0.25703
 22 O     0.22161    0.33549    0.27460
 23 O     0.00173   -0.01427   -0.08330
 24 O     0.00018    0.00041    0.90673
 25 Pd   -0.00093    0.00047   -0.20538
 26 Pd    0.00009   -0.00179    0.34568
 27 O    -1.44563    0.01561   -0.72492
 28 O     1.44590    0.01568   -0.72484
 29 O     0.00144    0.02659   -1.26118
 30 O     0.00002   -0.00422    1.12735
 31 Pd    0.00083   -0.00990    0.23984
 32 Pd   -0.00067   -0.07681    0.58259
 33 O    -1.19041   -0.00364    0.07263
 34 O     1.18987   -0.00455    0.07137
 35 O    -0.00018   -0.03149   -0.32857
 36 O     0.00088    0.06940   -0.06509
 37 Pd   -0.00399    0.00754   -0.06536
 38 Pd   -0.00155   -0.02090   -0.00177
 39 O     0.00912   -0.00505    0.01258
 40 O    -0.01078    0.00188    0.00162
 41 O    -0.00275    0.02201   -0.00046
 42 O    -0.00322    0.01236   -0.02139
 43 Pd   -0.00446   -0.05751    0.06082
 44 Pd   -0.02391   -0.01888    0.19465
 45 O    -0.15413   -0.30515    0.26834
 46 O     0.18844   -0.29635    0.29917
 47 O    -0.00180    0.02874   -0.02798
 48 O    -0.00023    0.02264    0.92701
 49 Pd   -0.00076    0.01430   -0.19784
 50 Pd   -0.00019   -0.03789    0.34631
 51 O    -1.44816   -0.01327   -0.72820
 52 O     1.44813   -0.01330   -0.72825
 53 O     0.00030    0.01255   -1.20273
 54 O     0.00039    0.00746    1.07592
 55 Pd   -0.00099    0.01664    0.27326
 56 Pd   -0.00148   -0.03255    0.45497
 57 O    -1.18919    0.01479    0.08746
 58 O     1.18924    0.01534    0.08769
 59 O    -0.00133    0.03158   -0.36455
 60 O    -0.00144   -0.07198   -0.04652
 61 Pd    0.00240   -0.02133   -0.06425
 62 Pd    0.00226    0.00473    0.00237
 63 O    -0.01044    0.01127    0.00301
 64 O     0.00763    0.00688   -0.00039
 65 O     0.01441   -0.00057    0.02510
 66 O     0.00178   -0.00996   -0.01721
 67 Pd    0.00492   -0.00775    0.03687
 68 Pd   -0.00583   -0.00714    0.06229
 69 O    -0.01028    0.00449   -0.01249
 70 O     0.03804   -0.03984    0.00430
 71 O     0.00404   -0.00771   -0.05001
 72 N    -0.16411   -0.20641   -0.20257
 73 N     0.18676    0.24163    0.12396
 74 O    -0.00154    0.08518   -0.23678

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                  O                
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
                Ir O               
       Pd   O  O  O Pd   O         
           PdO  O                  
             O    Pd PdO           
        Pd O                       
          O Pd Pd   O  O           
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd   O      O O             
           Pd   O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219119    3.412206   25.943143    ( 0.0000,  0.0000,  0.0000)
  73 N      2.720263    2.617408   25.355166    ( 0.0000,  0.0000,  0.0000)
  74 O      3.205285    4.777301   23.038050    ( 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  22:44:51  -3.19   +inf  -353.244326    3      1      
iter:   2  22:49:55  -3.21  -2.79  -355.236709    2      1      
iter:   3  22:55:02  -3.51  -1.89  -353.221165    3      1      
iter:   4  23:00:06  -4.49  -3.53  -353.222005    2      1      
iter:   5  23:05:13  -4.78  -3.40  -353.219732    3      1      
iter:   6  23:10:19  -5.40  -3.69  -353.218789    3      1      
iter:   7  23:15:26  -5.92  -3.90  -353.219326    3      1      
iter:   8  23:20:29  -6.01  -4.08  -353.218899    2      1      
iter:   9  23:25:33  -5.96  -4.28  -353.218607    3      1      
iter:  10  23:30:37  -6.20  -4.14  -353.218836    2      1      
iter:  11  23:35:43  -6.56  -4.37  -353.218711    2      1      
iter:  12  23:40:49  -6.57  -4.39  -353.218580    3      1      
iter:  13  23:45:55  -7.05  -4.40  -353.218745    2      1      
iter:  14  23:51:00  -6.91  -4.30  -353.218849    2      1      
iter:  15  23:56:05  -7.08  -4.50  -353.218713    2      1      
iter:  16  00:01:10  -7.26  -4.89  -353.218719    2      1      
iter:  17  00:06:10  -7.63  -4.87  -353.218750    2      1      

Converged after 17 iterations.

Dipole moment: (-53.567129, -53.561345, -0.302770) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.847467
Potential:     -252.168035
External:        +0.000000
XC:            -168.526098
Entropy (-ST):   -2.167647
Local:          +21.711740
--------------------------
Free energy:   -354.302574
Extrapolated:  -353.218750

Fermi level: -7.11852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18085    0.14466
  0   342     -7.16586    0.13693
  0   343     -7.08533    0.09284
  0   344     -7.03604    0.06772

  1   341     -7.14447    0.25089
  1   342     -7.11393    0.21712
  1   343     -7.09044    0.19122
  1   344     -7.05545    0.15438



Forces in eV/Ang:
  0 O     0.00009   -0.03131    0.92529
  1 Pd   -0.00003    0.00294   -0.19708
  2 Pd    0.00015    0.03856    0.33870
  3 O    -1.43889   -0.00078   -0.73056
  4 O     1.43912   -0.00098   -0.73045
  5 O    -0.00079   -0.07856   -1.16713
  6 O     0.00035    0.00416    1.08743
  7 Pd   -0.00244   -0.02845    0.25706
  8 Pd    0.00047    0.22124    0.63309
  9 O    -1.18867    0.00169    0.10679
 10 O     1.18849    0.00180    0.10839
 11 O     0.00350    0.04509   -0.37895
 12 O    -0.00067   -0.00916    0.10373
 13 Pd   -0.00369    0.00222   -0.10868
 14 Pd    0.00180   -0.00876   -0.00266
 15 O     0.01520    0.00882    0.01621
 16 O    -0.01798    0.00850   -0.00792
 17 O    -0.01427    0.03828    0.07549
 18 O    -0.00917    0.01113    0.01221
 19 Pd    0.00445    0.03666    0.09092
 20 Ir   -0.00817   -0.10955   -1.26755
 21 O    -0.18885    0.32213    0.25713
 22 O     0.22180    0.33492    0.27479
 23 O     0.00177   -0.01423   -0.08312
 24 O     0.00017    0.00048    0.90653
 25 Pd   -0.00092    0.00044   -0.20553
 26 Pd    0.00009   -0.00203    0.34484
 27 O    -1.44536    0.01550   -0.72492
 28 O     1.44563    0.01557   -0.72484
 29 O     0.00144    0.02632   -1.26117
 30 O     0.00002   -0.00449    1.12764
 31 Pd    0.00084   -0.01004    0.23957
 32 Pd   -0.00065   -0.07627    0.58203
 33 O    -1.19030   -0.00371    0.07256
 34 O     1.18975   -0.00464    0.07129
 35 O    -0.00018   -0.03169   -0.32897
 36 O     0.00084    0.06982   -0.06471
 37 Pd   -0.00369    0.00324   -0.06547
 38 Pd   -0.00154   -0.02032   -0.00179
 39 O     0.00920   -0.00549    0.01232
 40 O    -0.01085    0.00150    0.00134
 41 O    -0.00282    0.03092   -0.00323
 42 O    -0.00315    0.01236   -0.02205
 43 Pd   -0.00394   -0.05671    0.06237
 44 Pd   -0.02549   -0.02833    0.23214
 45 O    -0.14879   -0.31348    0.26139
 46 O     0.18232   -0.30651    0.29094
 47 O    -0.00151    0.02768   -0.02784
 48 O    -0.00023    0.02256    0.92659
 49 Pd   -0.00076    0.01428   -0.19790
 50 Pd   -0.00019   -0.03779    0.34552
 51 O    -1.44798   -0.01340   -0.72833
 52 O     1.44795   -0.01343   -0.72838
 53 O     0.00029    0.01236   -1.20254
 54 O     0.00039    0.00760    1.07633
 55 Pd   -0.00098    0.01639    0.27304
 56 Pd   -0.00147   -0.03188    0.45516
 57 O    -1.18927    0.01458    0.08735
 58 O     1.18931    0.01512    0.08757
 59 O    -0.00134    0.03164   -0.36486
 60 O    -0.00145   -0.06876   -0.04834
 61 Pd    0.00229   -0.02442   -0.06430
 62 Pd    0.00225    0.00484    0.00255
 63 O    -0.01061    0.01075    0.00299
 64 O     0.00780    0.00639   -0.00036
 65 O     0.01451   -0.00100    0.02239
 66 O     0.00187   -0.00970   -0.01823
 67 Pd    0.00521   -0.00773    0.03831
 68 Pd   -0.00617   -0.00365    0.06489
 69 O    -0.01704   -0.00760   -0.00750
 70 O     0.04421   -0.05080    0.00851
 71 O     0.00402   -0.00710   -0.04912
 72 N    -0.12777   -0.17893   -0.18015
 73 N     0.15504    0.21953    0.10041
 74 O     0.01355    0.11193   -0.21774

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215147    3.407609   25.946240    ( 0.0000,  0.0000,  0.0000)
  73 N      2.721584    2.611036   25.356611    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203707    4.759881   23.038716    ( 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  01:00:17  -3.19   +inf  -353.263885    3      1      
iter:   2  01:05:21  -2.99  -2.66  -356.697991    3      1      
iter:   3  01:10:28  -3.32  -1.79  -353.223031    3      1      
iter:   4  01:15:33  -4.10  -3.28  -353.220065    3      1      
iter:   5  01:20:37  -4.77  -3.55  -353.219592    3      1      
iter:   6  01:25:41  -5.10  -3.42  -353.217102    2      1      
iter:   7  01:30:47  -5.77  -3.86  -353.217686    2      1      
iter:   8  01:35:53  -5.92  -3.93  -353.217095    2      1      
iter:   9  01:40:57  -6.08  -4.29  -353.216873    3      1      
iter:  10  01:46:00  -6.12  -4.32  -353.216931    2      1      
iter:  11  01:51:03  -6.26  -4.42  -353.216776    3      1      
iter:  12  01:56:07  -6.67  -4.50  -353.216867    2      1      
iter:  13  02:01:12  -6.76  -4.37  -353.217606    2      1      
iter:  14  02:06:18  -6.80  -3.73  -353.216991    2      1      
iter:  15  02:11:22  -6.94  -4.37  -353.216817    2      1      
iter:  16  02:16:22  -7.33  -4.75  -353.216891    2      1      
iter:  17  02:21:21  -7.59  -4.92  -353.216862    2      1      

Converged after 17 iterations.

Dipole moment: (-53.566998, -53.559904, -0.303576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.780532
Potential:     -252.110721
External:        +0.000000
XC:            -168.513943
Entropy (-ST):   -2.167974
Local:          +21.711257
--------------------------
Free energy:   -354.300849
Extrapolated:  -353.216862

Fermi level: -7.11907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18154    0.14473
  0   342     -7.16633    0.13689
  0   343     -7.08582    0.09281
  0   344     -7.03753    0.06817

  1   341     -7.14505    0.25093
  1   342     -7.11489    0.21759
  1   343     -7.09104    0.19128
  1   344     -7.05623    0.15462



Forces in eV/Ang:
  0 O     0.00009   -0.03155    0.92502
  1 Pd   -0.00002    0.00292   -0.19666
  2 Pd    0.00015    0.03852    0.33880
  3 O    -1.43876   -0.00083   -0.73061
  4 O     1.43899   -0.00104   -0.73049
  5 O    -0.00081   -0.07861   -1.16689
  6 O     0.00035    0.00412    1.08884
  7 Pd   -0.00243   -0.02865    0.25724
  8 Pd    0.00043    0.22128    0.63285
  9 O    -1.18867    0.00170    0.10685
 10 O     1.18849    0.00181    0.10844
 11 O     0.00348    0.04504   -0.37892
 12 O    -0.00057   -0.00802    0.10396
 13 Pd   -0.00369    0.00111   -0.10917
 14 Pd    0.00180   -0.00863   -0.00320
 15 O     0.01475    0.00883    0.01624
 16 O    -0.01755    0.00849   -0.00790
 17 O    -0.01420    0.03679    0.07482
 18 O    -0.00920    0.01079    0.01208
 19 Pd    0.00440    0.03636    0.09010
 20 Ir   -0.00837   -0.10204   -1.26552
 21 O    -0.18864    0.32160    0.25662
 22 O     0.22166    0.33436    0.27437
 23 O     0.00181   -0.01419   -0.08348
 24 O     0.00017    0.00069    0.90626
 25 Pd   -0.00092    0.00058   -0.20523
 26 Pd    0.00009   -0.00194    0.34502
 27 O    -1.44515    0.01555   -0.72498
 28 O     1.44542    0.01562   -0.72491
 29 O     0.00143    0.02616   -1.26071
 30 O     0.00003   -0.00440    1.12889
 31 Pd    0.00084   -0.01001    0.23975
 32 Pd   -0.00063   -0.07538    0.58197
 33 O    -1.19019   -0.00363    0.07274
 34 O     1.18965   -0.00457    0.07147
 35 O    -0.00017   -0.03154   -0.32900
 36 O     0.00083    0.07032   -0.06359
 37 Pd   -0.00338   -0.00075   -0.06536
 38 Pd   -0.00152   -0.01952   -0.00211
 39 O     0.00938   -0.00594    0.01238
 40 O    -0.01101    0.00110    0.00136
 41 O    -0.00301    0.03974   -0.00644
 42 O    -0.00310    0.01233   -0.02210
 43 Pd   -0.00350   -0.05593    0.06322
 44 Pd   -0.02698   -0.03746    0.27284
 45 O    -0.14238   -0.32213    0.25377
 46 O     0.17516   -0.31715    0.28202
 47 O    -0.00147    0.02727   -0.02814
 48 O    -0.00023    0.02239    0.92620
 49 Pd   -0.00076    0.01446   -0.19738
 50 Pd   -0.00019   -0.03786    0.34579
 51 O    -1.44790   -0.01337   -0.72834
 52 O     1.44786   -0.01340   -0.72839
 53 O     0.00027    0.01214   -1.20208
 54 O     0.00040    0.00758    1.07741
 55 Pd   -0.00097    0.01632    0.27317
 56 Pd   -0.00145   -0.03140    0.45587
 57 O    -1.18940    0.01459    0.08750
 58 O     1.18944    0.01512    0.08771
 59 O    -0.00133    0.03153   -0.36481
 60 O    -0.00146   -0.06565   -0.04943
 61 Pd    0.00218   -0.02724   -0.06454
 62 Pd    0.00224    0.00482    0.00230
 63 O    -0.01074    0.01041    0.00308
 64 O     0.00792    0.00608   -0.00022
 65 O     0.01459   -0.00141    0.01923
 66 O     0.00192   -0.00951   -0.01864
 67 Pd    0.00541   -0.00787    0.04020
 68 Pd   -0.00651   -0.00052    0.06764
 69 O    -0.02372   -0.01936    0.00004
 70 O     0.05049   -0.06149    0.01516
 71 O     0.00400   -0.00693   -0.04851
 72 N    -0.11877   -0.17956   -0.14127
 73 N     0.13106    0.19375    0.09258
 74 O     0.00248    0.15975   -0.30258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211293    3.402329   25.949224    ( 0.0000,  0.0000,  0.0000)
  73 N      2.723157    2.604728   25.358330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201669    4.743761   23.037350    ( 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  03:08:07  -3.24   +inf  -353.233207    3      1      
iter:   2  03:13:11  -3.45  -2.89  -354.285368    4      1      
iter:   3  03:18:17  -3.88  -2.02  -353.246502    3      1      
iter:   4  03:23:23  -4.16  -2.80  -353.216414    3      1      
iter:   5  03:28:27  -5.10  -3.75  -353.216295    2      1      
iter:   6  03:33:32  -5.40  -3.93  -353.215171    3      1      
iter:   7  03:38:38  -5.77  -3.89  -353.215573    2      1      
iter:   8  03:43:42  -5.94  -4.00  -353.215157    3      1      
iter:   9  03:48:46  -5.83  -3.90  -353.215578    3      1      
iter:  10  03:53:51  -6.15  -4.54  -353.215472    3      1      
iter:  11  03:58:56  -6.86  -4.54  -353.215492    2      1      
iter:  12  04:04:02  -6.76  -4.23  -353.215645    3      1      
iter:  13  04:09:06  -6.51  -4.12  -353.215651    2      1      
iter:  14  04:14:12  -7.32  -4.55  -353.215494    2      1      
iter:  15  04:19:17  -7.26  -4.67  -353.215570    2      1      
iter:  16  04:24:22  -7.55  -4.67  -353.215528    2      1      

Converged after 16 iterations.

Dipole moment: (-53.566723, -53.557895, -0.304266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +46.988598
Potential:     -252.281145
External:        +0.000000
XC:            -168.550628
Entropy (-ST):   -2.167824
Local:          +21.711560
--------------------------
Free energy:   -354.299440
Extrapolated:  -353.215528

Fermi level: -7.11966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18221    0.14477
  0   342     -7.16691    0.13689
  0   343     -7.08658    0.09290
  0   344     -7.03913    0.06864

  1   341     -7.14574    0.25103
  1   342     -7.11591    0.21805
  1   343     -7.09165    0.19130
  1   344     -7.05699    0.15478



Forces in eV/Ang:
  0 O     0.00010   -0.03173    0.92574
  1 Pd   -0.00001    0.00335   -0.19697
  2 Pd    0.00015    0.03866    0.33885
  3 O    -1.43897   -0.00058   -0.73061
  4 O     1.43921   -0.00079   -0.73049
  5 O    -0.00083   -0.07865   -1.16702
  6 O     0.00035    0.00433    1.08655
  7 Pd   -0.00242   -0.02840    0.25663
  8 Pd    0.00038    0.22160    0.63153
  9 O    -1.18868    0.00214    0.10627
 10 O     1.18849    0.00224    0.10785
 11 O     0.00348    0.04520   -0.37954
 12 O    -0.00054   -0.00629    0.10479
 13 Pd   -0.00368    0.00054   -0.10973
 14 Pd    0.00179   -0.00837   -0.00365
 15 O     0.01443    0.00920    0.01593
 16 O    -0.01726    0.00885   -0.00825
 17 O    -0.01406    0.03556    0.07465
 18 O    -0.00930    0.01067    0.01247
 19 Pd    0.00428    0.03645    0.08895
 20 Ir   -0.00861   -0.09477   -1.26471
 21 O    -0.18785    0.32117    0.25582
 22 O     0.22107    0.33382    0.27368
 23 O     0.00179   -0.01414   -0.08488
 24 O     0.00018    0.00075    0.90685
 25 Pd   -0.00092    0.00048   -0.20555
 26 Pd    0.00008   -0.00223    0.34506
 27 O    -1.44535    0.01543   -0.72489
 28 O     1.44562    0.01550   -0.72482
 29 O     0.00144    0.02595   -1.26072
 30 O     0.00004   -0.00472    1.12689
 31 Pd    0.00084   -0.01023    0.23904
 32 Pd   -0.00060   -0.07510    0.58090
 33 O    -1.19012   -0.00384    0.07225
 34 O     1.18957   -0.00480    0.07098
 35 O    -0.00018   -0.03186   -0.32975
 36 O     0.00075    0.07096   -0.06307
 37 Pd   -0.00308   -0.00437   -0.06521
 38 Pd   -0.00150   -0.01926   -0.00221
 39 O     0.00985   -0.00645    0.01201
 40 O    -0.01146    0.00066    0.00098
 41 O    -0.00334    0.04765   -0.00720
 42 O    -0.00305    0.01229   -0.02180
 43 Pd   -0.00297   -0.05576    0.06325
 44 Pd   -0.02715   -0.04462    0.27240
 45 O    -0.13651   -0.33083    0.24570
 46 O     0.16832   -0.32846    0.27224
 47 O    -0.00102    0.02664   -0.02926
 48 O    -0.00023    0.02233    0.92663
 49 Pd   -0.00076    0.01441   -0.19767
 50 Pd   -0.00019   -0.03772    0.34579
 51 O    -1.44813   -0.01350   -0.72845
 52 O     1.44809   -0.01352   -0.72850
 53 O     0.00024    0.01199   -1.20198
 54 O     0.00040    0.00771    1.07558
 55 Pd   -0.00096    0.01607    0.27253
 56 Pd   -0.00144   -0.03067    0.45561
 57 O    -1.18944    0.01443    0.08690
 58 O     1.18947    0.01496    0.08710
 59 O    -0.00132    0.03167   -0.36543
 60 O    -0.00139   -0.06274   -0.05035
 61 Pd    0.00202   -0.03019   -0.06466
 62 Pd    0.00220    0.00516    0.00224
 63 O    -0.01057    0.00983    0.00309
 64 O     0.00776    0.00551   -0.00014
 65 O     0.01490   -0.00182    0.01640
 66 O     0.00187   -0.00928   -0.01853
 67 Pd    0.00576   -0.00741    0.04124
 68 Pd   -0.00702    0.00309    0.06883
 69 O    -0.02866   -0.02940    0.00442
 70 O     0.05446   -0.06948    0.01837
 71 O     0.00394   -0.00687   -0.04890
 72 N    -0.07630   -0.10329   -0.02236
 73 N     0.06601    0.08942    0.04963
 74 O    -0.01968    0.17815   -0.27856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207109    3.396620   25.953310    ( 0.0000,  0.0000,  0.0000)
  73 N      2.724855    2.597699   25.360498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198729    4.727355   23.035440    ( 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  05:11:43  -3.20   +inf  -353.216300    3      1      
iter:   2  05:16:48  -3.93  -3.27  -353.418440    3      1      
iter:   3  05:21:54  -4.32  -2.37  -353.213813    2      1      
iter:   4  05:26:59  -4.87  -3.50  -353.214173    3      1      
iter:   5  05:32:06  -5.52  -3.64  -353.214342    2      1      
iter:   6  05:37:10  -5.65  -3.99  -353.213505    3      1      
iter:   7  05:42:14  -5.70  -3.96  -353.213978    3      1      
iter:   8  05:47:19  -5.70  -4.10  -353.213640    3      1      
iter:   9  05:52:26  -6.17  -4.01  -353.213846    2      1      
iter:  10  05:57:32  -6.67  -4.54  -353.213841    2      1      
iter:  11  06:02:36  -6.72  -4.37  -353.213772    2      1      
iter:  12  06:07:40  -6.64  -4.52  -353.213975    2      1      
iter:  13  06:12:47  -7.21  -4.46  -353.213932    2      1      
iter:  14  06:17:52  -7.38  -4.77  -353.213841    2      1      
iter:  15  06:22:58  -7.64  -4.94  -353.213903    2      1      

Converged after 15 iterations.

Dipole moment: (-53.566505, -53.556655, -0.303915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.109471
Potential:     -252.377914
External:        +0.000000
XC:            -168.572923
Entropy (-ST):   -2.167596
Local:          +21.711260
--------------------------
Free energy:   -354.297701
Extrapolated:  -353.213903

Fermi level: -7.11929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18204    0.14487
  0   342     -7.16650    0.13686
  0   343     -7.08624    0.09292
  0   344     -7.03973    0.06910

  1   341     -7.14546    0.25113
  1   342     -7.11594    0.21850
  1   343     -7.09141    0.19144
  1   344     -7.05689    0.15506



Forces in eV/Ang:
  0 O     0.00010   -0.03196    0.92538
  1 Pd   -0.00000    0.00353   -0.19696
  2 Pd    0.00016    0.03870    0.33866
  3 O    -1.43890   -0.00054   -0.73069
  4 O     1.43914   -0.00075   -0.73057
  5 O    -0.00088   -0.07876   -1.16701
  6 O     0.00034    0.00434    1.08809
  7 Pd   -0.00241   -0.02854    0.25733
  8 Pd    0.00033    0.22169    0.63153
  9 O    -1.18861    0.00221    0.10650
 10 O     1.18840    0.00230    0.10806
 11 O     0.00348    0.04518   -0.37926
 12 O    -0.00039   -0.00516    0.10562
 13 Pd   -0.00370   -0.00039   -0.10948
 14 Pd    0.00176   -0.00826   -0.00337
 15 O     0.01407    0.00923    0.01610
 16 O    -0.01692    0.00884   -0.00811
 17 O    -0.01388    0.03401    0.07522
 18 O    -0.00953    0.01033    0.01218
 19 Pd    0.00412    0.03574    0.08934
 20 Ir   -0.00905   -0.08797   -1.26174
 21 O    -0.18771    0.32047    0.25633
 22 O     0.22116    0.33308    0.27427
 23 O     0.00187   -0.01401   -0.08398
 24 O     0.00018    0.00092    0.90645
 25 Pd   -0.00092    0.00050   -0.20559
 26 Pd    0.00008   -0.00230    0.34488
 27 O    -1.44524    0.01544   -0.72495
 28 O     1.44551    0.01551   -0.72488
 29 O     0.00144    0.02584   -1.26049
 30 O     0.00005   -0.00471    1.12846
 31 Pd    0.00084   -0.01026    0.23974
 32 Pd   -0.00055   -0.07439    0.58106
 33 O    -1.18996   -0.00380    0.07257
 34 O     1.18942   -0.00478    0.07128
 35 O    -0.00018   -0.03181   -0.32958
 36 O     0.00068    0.07156   -0.06182
 37 Pd   -0.00268   -0.00808   -0.06455
 38 Pd   -0.00150   -0.01856   -0.00174
 39 O     0.01005   -0.00690    0.01225
 40 O    -0.01161    0.00032    0.00116
 41 O    -0.00395    0.05570   -0.00870
 42 O    -0.00298    0.01230   -0.02211
 43 Pd   -0.00215   -0.05529    0.06486
 44 Pd   -0.02674   -0.04945    0.27394
 45 O    -0.13014   -0.33957    0.23914
 46 O     0.16017   -0.34115    0.26327
 47 O    -0.00071    0.02592   -0.02844
 48 O    -0.00023    0.02222    0.92607
 49 Pd   -0.00076    0.01452   -0.19759
 50 Pd   -0.00020   -0.03772    0.34566
 51 O    -1.44809   -0.01352   -0.72854
 52 O     1.44805   -0.01354   -0.72859
 53 O     0.00019    0.01178   -1.20169
 54 O     0.00040    0.00774    1.07719
 55 Pd   -0.00095    0.01597    0.27321
 56 Pd   -0.00143   -0.03014    0.45662
 57 O    -1.18947    0.01442    0.08723
 58 O     1.18949    0.01494    0.08741
 59 O    -0.00133    0.03165   -0.36513
 60 O    -0.00126   -0.05971   -0.05108
 61 Pd    0.00177   -0.03314   -0.06433
 62 Pd    0.00219    0.00521    0.00288
 63 O    -0.01062    0.00949    0.00338
 64 O     0.00786    0.00515    0.00025
 65 O     0.01499   -0.00214    0.01534
 66 O     0.00198   -0.00905   -0.01893
 67 Pd    0.00635   -0.00669    0.04325
 68 Pd   -0.00767    0.00672    0.07254
 69 O    -0.03438   -0.04016    0.00909
 70 O     0.05878   -0.07709    0.02147
 71 O     0.00390   -0.00654   -0.04774
 72 N    -0.02506   -0.00951   -0.01982
 73 N     0.02179    0.06115    0.01695
 74 O    -0.02162    0.19341   -0.25092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.203850    3.391584   25.956165    ( 0.0000,  0.0000,  0.0000)
  73 N      2.726606    2.591159   25.362660    ( 0.0000,  0.0000,  0.0000)
  74 O      3.195404    4.712544   23.033113    ( 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  07:09:53  -3.28   +inf  -353.253629    3      1      
iter:   2  07:14:57  -3.04  -2.68  -356.387947    3      1      
iter:   3  07:20:01  -3.42  -1.81  -353.239650    3      1      
iter:   4  07:25:06  -3.92  -2.85  -353.216451    3      1      
iter:   5  07:30:11  -4.83  -3.32  -353.213536    3      1      
iter:   6  07:35:17  -5.21  -3.70  -353.211929    3      1      
iter:   7  07:40:21  -5.77  -3.89  -353.212221    2      1      
iter:   8  07:45:25  -5.90  -4.13  -353.211669    3      1      
iter:   9  07:50:27  -6.27  -3.97  -353.211616    3      1      
iter:  10  07:55:32  -6.27  -4.20  -353.212068    3      1      
iter:  11  08:00:34  -6.16  -3.98  -353.211710    2      1      
iter:  12  08:05:38  -6.60  -4.33  -353.211651    2      1      
iter:  13  08:10:45  -6.90  -4.63  -353.211745    2      1      
iter:  14  08:15:45  -7.08  -4.62  -353.211828    2      1      
iter:  15  08:20:45  -7.18  -4.55  -353.211643    2      1      
iter:  16  08:25:45  -7.13  -4.69  -353.211734    2      1      
iter:  17  08:30:45  -7.68  -4.76  -353.211761    2      1      

Converged after 17 iterations.

Dipole moment: (-53.566053, -53.555634, -0.302123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.280058
Potential:     -252.515969
External:        +0.000000
XC:            -168.603494
Entropy (-ST):   -2.167289
Local:          +21.711288
--------------------------
Free energy:   -354.295406
Extrapolated:  -353.211761

Fermi level: -7.11859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18123    0.14482
  0   342     -7.16568    0.13680
  0   343     -7.08595    0.09314
  0   344     -7.04015    0.06964

  1   341     -7.14485    0.25123
  1   342     -7.11570    0.21901
  1   343     -7.09052    0.19124
  1   344     -7.05607    0.15494



Forces in eV/Ang:
  0 O     0.00010   -0.03218    0.92591
  1 Pd    0.00001    0.00325   -0.19753
  2 Pd    0.00016    0.03851    0.33765
  3 O    -1.43940   -0.00072   -0.73034
  4 O     1.43965   -0.00094   -0.73022
  5 O    -0.00093   -0.07880   -1.16670
  6 O     0.00034    0.00415    1.08198
  7 Pd   -0.00239   -0.02886    0.25483
  8 Pd    0.00027    0.22156    0.62896
  9 O    -1.18873    0.00207    0.10595
 10 O     1.18850    0.00216    0.10749
 11 O     0.00345    0.04494   -0.37964
 12 O    -0.00024   -0.00421    0.10525
 13 Pd   -0.00373   -0.00163   -0.11080
 14 Pd    0.00176   -0.00838   -0.00403
 15 O     0.01358    0.00906    0.01587
 16 O    -0.01645    0.00864   -0.00843
 17 O    -0.01379    0.03307    0.07443
 18 O    -0.00955    0.01000    0.01256
 19 Pd    0.00392    0.03543    0.08789
 20 Ir   -0.00962   -0.08394   -1.26178
 21 O    -0.18670    0.31981    0.25433
 22 O     0.22037    0.33260    0.27235
 23 O     0.00194   -0.01418   -0.08531
 24 O     0.00018    0.00117    0.90695
 25 Pd   -0.00092    0.00066   -0.20634
 26 Pd    0.00007   -0.00202    0.34396
 27 O    -1.44563    0.01551   -0.72468
 28 O     1.44591    0.01558   -0.72462
 29 O     0.00147    0.02563   -1.26006
 30 O     0.00008   -0.00449    1.12199
 31 Pd    0.00085   -0.01025    0.23720
 32 Pd   -0.00050   -0.07327    0.57835
 33 O    -1.18993   -0.00370    0.07211
 34 O     1.18938   -0.00471    0.07081
 35 O    -0.00019   -0.03148   -0.32986
 36 O     0.00043    0.07351   -0.06350
 37 Pd   -0.00225   -0.01147   -0.06550
 38 Pd   -0.00146   -0.01783   -0.00246
 39 O     0.01022   -0.00718    0.01202
 40 O    -0.01168    0.00012    0.00081
 41 O    -0.00414    0.06326   -0.00899
 42 O    -0.00300    0.01195   -0.02179
 43 Pd   -0.00146   -0.05569    0.06392
 44 Pd   -0.02537   -0.05084    0.26149
 45 O    -0.12214   -0.34810    0.23000
 46 O     0.15000   -0.35492    0.25126
 47 O    -0.00120    0.02647   -0.02943
 48 O    -0.00023    0.02200    0.92658
 49 Pd   -0.00076    0.01489   -0.19804
 50 Pd   -0.00020   -0.03782    0.34494
 51 O    -1.44866   -0.01339   -0.72818
 52 O     1.44862   -0.01341   -0.72823
 53 O     0.00014    0.01162   -1.20126
 54 O     0.00040    0.00770    1.07033
 55 Pd   -0.00093    0.01609    0.27057
 56 Pd   -0.00142   -0.02980    0.45484
 57 O    -1.18967    0.01457    0.08664
 58 O     1.18969    0.01509    0.08681
 59 O    -0.00134    0.03154   -0.36546
 60 O    -0.00117   -0.05802   -0.05289
 61 Pd    0.00154   -0.03530   -0.06568
 62 Pd    0.00214    0.00537    0.00244
 63 O    -0.01093    0.00926    0.00311
 64 O     0.00817    0.00493   -0.00002
 65 O     0.01535   -0.00292    0.01247
 66 O     0.00199   -0.00864   -0.01853
 67 Pd    0.00682   -0.00580    0.04524
 68 Pd   -0.00841    0.01027    0.07555
 69 O    -0.03930   -0.04942    0.01614
 70 O     0.06249   -0.08274    0.02633
 71 O     0.00383   -0.00671   -0.04792
 72 N     0.00774    0.07384   -0.00761
 73 N    -0.03462    0.01310   -0.05723
 74 O    -0.00045    0.21199   -0.26150

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.200786    3.386811   25.958091    ( 0.0000,  0.0000,  0.0000)
  73 N      2.728392    2.584785   25.364382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.191854    4.698429   23.029257    ( 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  08:59:23  -3.32   +inf  -353.334844    2      1      
iter:   2  09:04:29  -2.63  -2.49  -359.908005    3      1      
iter:   3  09:09:36  -2.96  -1.67  -353.278647    4      1      
iter:   4  09:14:41  -3.78  -2.65  -353.222250    3      1      
iter:   5  09:19:48  -4.42  -3.12  -353.213294    3      1      
iter:   6  09:24:53  -4.76  -3.22  -353.211052    3      1      
iter:   7  09:29:58  -5.28  -3.68  -353.209899    2      1      
iter:   8  09:35:02  -5.65  -3.87  -353.209684    2      1      
iter:   9  09:40:10  -6.04  -4.03  -353.209727    3      1      
iter:  10  09:45:16  -6.06  -4.24  -353.209642    3      1      
iter:  11  09:50:20  -6.09  -4.34  -353.209412    3      1      
iter:  12  09:55:25  -6.44  -4.40  -353.209676    2      1      
iter:  13  10:00:30  -6.83  -4.49  -353.209686    2      1      
iter:  14  10:05:37  -6.89  -4.62  -353.209476    2      1      
iter:  15  10:10:44  -6.98  -4.04  -353.209574    2      1      
iter:  16  10:15:50  -7.13  -4.83  -353.209660    2      1      
iter:  17  10:20:50  -7.40  -4.80  -353.209602    2      1      
iter:  18  10:25:50  -7.65  -4.82  -353.209653    2      1      

Converged after 18 iterations.

Dipole moment: (-53.565790, -53.554556, -0.301227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.542147
Potential:     -252.730538
External:        +0.000000
XC:            -168.649597
Entropy (-ST):   -2.166799
Local:          +21.711735
--------------------------
Free energy:   -354.293052
Extrapolated:  -353.209653

Fermi level: -7.11728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18021    0.14497
  0   342     -7.16440    0.13682
  0   343     -7.08449    0.09306
  0   344     -7.03964    0.07002

  1   341     -7.14358    0.25128
  1   342     -7.11471    0.21937
  1   343     -7.08941    0.19146
  1   344     -7.05509    0.15527



Forces in eV/Ang:
  0 O     0.00010   -0.03239    0.92579
  1 Pd    0.00002    0.00332   -0.19724
  2 Pd    0.00017    0.03856    0.33794
  3 O    -1.43920   -0.00071   -0.73113
  4 O     1.43946   -0.00093   -0.73102
  5 O    -0.00099   -0.07884   -1.16701
  6 O     0.00034    0.00424    1.08786
  7 Pd   -0.00238   -0.02899    0.25668
  8 Pd    0.00022    0.22168    0.63005
  9 O    -1.18879    0.00221    0.10640
 10 O     1.18854    0.00229    0.10791
 11 O     0.00349    0.04496   -0.37893
 12 O     0.00000   -0.00299    0.10658
 13 Pd   -0.00377   -0.00244   -0.11045
 14 Pd    0.00171   -0.00820   -0.00410
 15 O     0.01319    0.00917    0.01605
 16 O    -0.01607    0.00872   -0.00824
 17 O    -0.01334    0.03228    0.07467
 18 O    -0.01000    0.00968    0.01261
 19 Pd    0.00368    0.03478    0.08771
 20 Ir   -0.01010   -0.07822   -1.26078
 21 O    -0.18629    0.31905    0.25568
 22 O     0.22031    0.33180    0.27377
 23 O     0.00200   -0.01375   -0.08454
 24 O     0.00018    0.00135    0.90683
 25 Pd   -0.00093    0.00076   -0.20612
 26 Pd    0.00007   -0.00202    0.34431
 27 O    -1.44538    0.01555   -0.72543
 28 O     1.44566    0.01563   -0.72538
 29 O     0.00147    0.02547   -1.26010
 30 O     0.00009   -0.00445    1.12770
 31 Pd    0.00085   -0.01022    0.23897
 32 Pd   -0.00043   -0.07265    0.57968
 33 O    -1.18993   -0.00371    0.07270
 34 O     1.18938   -0.00474    0.07138
 35 O    -0.00019   -0.03138   -0.32932
 36 O     0.00037    0.07299   -0.06124
 37 Pd   -0.00179   -0.01424   -0.06487
 38 Pd   -0.00145   -0.01710   -0.00225
 39 O     0.01057   -0.00754    0.01228
 40 O    -0.01196   -0.00009    0.00109
 41 O    -0.00493    0.06986   -0.00895
 42 O    -0.00283    0.01210   -0.02214
 43 Pd   -0.00038   -0.05532    0.06433
 44 Pd   -0.02406   -0.04985    0.22887
 45 O    -0.11565   -0.35598    0.22499
 46 O     0.14108   -0.36753    0.24363
 47 O    -0.00053    0.02535   -0.02830
 48 O    -0.00023    0.02187    0.92634
 49 Pd   -0.00076    0.01499   -0.19764
 50 Pd   -0.00020   -0.03787    0.34535
 51 O    -1.44852   -0.01344   -0.72892
 52 O     1.44848   -0.01346   -0.72897
 53 O     0.00008    0.01148   -1.20162
 54 O     0.00039    0.00758    1.07604
 55 Pd   -0.00093    0.01597    0.27244
 56 Pd   -0.00141   -0.02937    0.45703
 57 O    -1.18984    0.01453    0.08713
 58 O     1.18985    0.01505    0.08728
 59 O    -0.00137    0.03143   -0.36479
 60 O    -0.00101   -0.05534   -0.05308
 61 Pd    0.00117   -0.03846   -0.06544
 62 Pd    0.00213    0.00526    0.00265
 63 O    -0.01086    0.00884    0.00315
 64 O     0.00817    0.00445    0.00016
 65 O     0.01543   -0.00320    0.00965
 66 O     0.00225   -0.00847   -0.01910
 67 Pd    0.00770   -0.00500    0.04629
 68 Pd   -0.00919    0.01388    0.07816
 69 O    -0.04341   -0.05898    0.01766
 70 O     0.06469   -0.08840    0.02638
 71 O     0.00378   -0.00635   -0.04667
 72 N     0.04595    0.10787    0.09632
 73 N    -0.06637   -0.12265   -0.10111
 74 O     0.00319    0.28282   -0.22357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197745    3.381733   25.960427    ( 0.0000,  0.0000,  0.0000)
  73 N      2.730617    2.577405   25.365960    ( 0.0000,  0.0000,  0.0000)
  74 O      3.187782    4.687166   23.024525    ( 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  10:58:30  -3.36   +inf  -353.208525    3      1      
iter:   2  11:03:32  -4.21  -3.46  -353.256767    3      1      
iter:   3  11:08:36  -4.69  -2.70  -353.211950    2      1      
iter:   4  11:13:40  -5.03  -3.43  -353.208596    3      1      
iter:   5  11:18:43  -5.55  -3.95  -353.208843    2      1      
iter:   6  11:23:50  -5.58  -4.24  -353.209078    2      1      
iter:   7  11:28:53  -5.80  -3.87  -353.208457    3      1      
iter:   8  11:34:00  -6.10  -4.19  -353.208748    2      1      
iter:   9  11:39:05  -6.41  -4.57  -353.208868    2      1      
iter:  10  11:44:10  -7.14  -4.32  -353.208637    2      1      
iter:  11  11:49:14  -6.77  -4.34  -353.208651    2      1      
iter:  12  11:54:19  -6.59  -4.56  -353.208887    2      1      
iter:  13  11:59:24  -7.11  -4.41  -353.208650    2      1      
iter:  14  12:04:30  -7.32  -4.79  -353.208728    2      1      
iter:  15  12:09:35  -7.44  -4.97  -353.208714    2      1      

Converged after 15 iterations.

Dipole moment: (-53.565363, -53.553889, -0.299434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +47.735231
Potential:     -252.886395
External:        +0.000000
XC:            -168.686063
Entropy (-ST):   -2.166218
Local:          +21.711621
--------------------------
Free energy:   -354.291824
Extrapolated:  -353.208714

Fermi level: -7.11505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17828    0.14511
  0   342     -7.16219    0.13682
  0   343     -7.08197    0.09290
  0   344     -7.03803    0.07032

  1   341     -7.14133    0.25125
  1   342     -7.11270    0.21961
  1   343     -7.08740    0.19169
  1   344     -7.05315    0.15556



Forces in eV/Ang:
  0 O     0.00010   -0.03261    0.92500
  1 Pd    0.00004    0.00326   -0.19585
  2 Pd    0.00017    0.03857    0.33893
  3 O    -1.43855   -0.00079   -0.73069
  4 O     1.43881   -0.00101   -0.73057
  5 O    -0.00104   -0.07887   -1.16674
  6 O     0.00033    0.00425    1.09255
  7 Pd   -0.00236   -0.02918    0.25862
  8 Pd    0.00018    0.22171    0.63102
  9 O    -1.18859    0.00215    0.10665
 10 O     1.18832    0.00222    0.10812
 11 O     0.00343    0.04497   -0.37941
 12 O     0.00019   -0.00239    0.10725
 13 Pd   -0.00379   -0.00340   -0.11078
 14 Pd    0.00166   -0.00810   -0.00418
 15 O     0.01304    0.00920    0.01601
 16 O    -0.01596    0.00868   -0.00829
 17 O    -0.01337    0.03091    0.07454
 18 O    -0.01013    0.00947    0.01128
 19 Pd    0.00342    0.03430    0.08740
 20 Ir   -0.01067   -0.07406   -1.25927
 21 O    -0.18599    0.31861    0.25533
 22 O     0.22049    0.33132    0.27375
 23 O     0.00213   -0.01353   -0.08299
 24 O     0.00018    0.00152    0.90609
 25 Pd   -0.00094    0.00092   -0.20481
 26 Pd    0.00006   -0.00190    0.34538
 27 O    -1.44467    0.01566   -0.72498
 28 O     1.44495    0.01573   -0.72493
 29 O     0.00145    0.02538   -1.25951
 30 O     0.00011   -0.00437    1.13218
 31 Pd    0.00085   -0.01014    0.24088
 32 Pd   -0.00035   -0.07201    0.58085
 33 O    -1.18962   -0.00361    0.07305
 34 O     1.18907   -0.00466    0.07173
 35 O    -0.00018   -0.03128   -0.33003
 36 O     0.00037    0.07291   -0.05959
 37 Pd   -0.00129   -0.01629   -0.06530
 38 Pd   -0.00148   -0.01655   -0.00237
 39 O     0.01066   -0.00796    0.01258
 40 O    -0.01199   -0.00033    0.00132
 41 O    -0.00545    0.07511   -0.01122
 42 O    -0.00274    0.01217   -0.02319
 43 Pd    0.00061   -0.05580    0.06430
 44 Pd   -0.02088   -0.04365    0.17479
 45 O    -0.11038   -0.36374    0.21934
 46 O     0.13293   -0.38123    0.23475
 47 O    -0.00013    0.02504   -0.02723
 48 O    -0.00022    0.02176    0.92548
 49 Pd   -0.00076    0.01512   -0.19618
 50 Pd   -0.00020   -0.03800    0.34646
 51 O    -1.44795   -0.01345   -0.72843
 52 O     1.44790   -0.01347   -0.72849
 53 O     0.00001    0.01133   -1.20101
 54 O     0.00040    0.00751    1.08045
 55 Pd   -0.00091    0.01590    0.27442
 56 Pd   -0.00140   -0.02909    0.45872
 57 O    -1.18975    0.01456    0.08751
 58 O     1.18974    0.01509    0.08764
 59 O    -0.00134    0.03131   -0.36521
 60 O    -0.00080   -0.05209   -0.05314
 61 Pd    0.00074   -0.04115   -0.06611
 62 Pd    0.00211    0.00521    0.00247
 63 O    -0.01072    0.00869    0.00353
 64 O     0.00811    0.00425    0.00068
 65 O     0.01534   -0.00339    0.00968
 66 O     0.00219   -0.00833   -0.02018
 67 Pd    0.00871   -0.00364    0.04662
 68 Pd   -0.01016    0.01716    0.08125
 69 O    -0.04750   -0.06610    0.01934
 70 O     0.06639   -0.09050    0.02633
 71 O     0.00369   -0.00640   -0.04544
 72 N     0.05715    0.09913    0.14609
 73 N    -0.07210   -0.16089   -0.10664
 74 O     0.00102    0.24745   -0.14214

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.194546    3.376241   25.962900    ( 0.0000,  0.0000,  0.0000)
  73 N      2.733374    2.570100   25.367624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183183    4.676545   23.020039    ( 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  13:00:33  -3.31   +inf  -353.349051    3      1      
iter:   2  13:05:38  -2.58  -2.44  -361.001203    4      1      
iter:   3  13:10:42  -3.06  -1.65  -353.490839    4      1      
iter:   4  13:15:48  -3.30  -2.36  -353.219051    4      1      
iter:   5  13:20:55  -4.33  -3.16  -353.214094    3      1      
iter:   6  13:26:01  -4.69  -3.35  -353.208673    3      1      
iter:   7  13:31:06  -5.16  -3.69  -353.208929    3      1      
iter:   8  13:36:10  -5.65  -3.69  -353.207799    2      1      
iter:   9  13:41:18  -6.11  -4.15  -353.207787    2      1      
iter:  10  13:46:24  -5.93  -4.12  -353.207706    3      1      
iter:  11  13:51:29  -6.39  -4.38  -353.207727    2      1      
iter:  12  13:56:33  -6.34  -4.15  -353.207510    2      1      
iter:  13  14:01:40  -6.59  -4.34  -353.207633    2      1      
iter:  14  14:06:45  -6.82  -4.38  -353.207847    2      1      
iter:  15  14:11:51  -7.00  -4.31  -353.207541    2      1      
iter:  16  14:16:55  -7.09  -4.56  -353.207668    2      1      
iter:  17  14:21:57  -7.46  -4.85  -353.207663    2      1      

Converged after 17 iterations.

Dipole moment: (-53.564758, -53.552895, -0.297433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3743996.500324)

Kinetic:        +48.013419
Potential:     -253.112772
External:        +0.000000
XC:            -168.737122
Entropy (-ST):   -2.165480
Local:          +21.711553
--------------------------
Free energy:   -354.290403
Extrapolated:  -353.207663

Fermi level: -7.11414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17727    0.14506
  0   342     -7.16121    0.13679
  0   343     -7.08151    0.09314
  0   344     -7.03798    0.07073

  1   341     -7.14052    0.25136
  1   342     -7.11217    0.22003
  1   343     -7.08635    0.19154
  1   344     -7.05210    0.15541



Forces in eV/Ang:
  0 O     0.00010   -0.03282    0.92479
  1 Pd    0.00005    0.00290   -0.19671
  2 Pd    0.00018    0.03827    0.33761
  3 O    -1.43875   -0.00104   -0.73062
  4 O     1.43902   -0.00126   -0.73050
  5 O    -0.00108   -0.07894   -1.16667
  6 O     0.00034    0.00390    1.08749
  7 Pd   -0.00234   -0.02958    0.25598
  8 Pd    0.00012    0.22136    0.62854
  9 O    -1.18868    0.00194    0.10599
 10 O     1.18837    0.00200    0.10743
 11 O     0.00340    0.04461   -0.37948
 12 O     0.00030   -0.00184    0.10728
 13 Pd   -0.00385   -0.00450   -0.11164
 14 Pd    0.00166   -0.00831   -0.00430
 15 O     0.01263    0.00905    0.01624
 16 O    -0.01559    0.00847   -0.00816
 17 O    -0.01314    0.03026    0.07461
 18 O    -0.01024    0.00923    0.01218
 19 Pd    0.00310    0.03399    0.08637
 20 Ir   -0.01155   -0.07179   -1.26020
 21 O    -0.18489    0.31787    0.25410
 22 O     0.21984    0.33081    0.27247
 23 O     0.00221   -0.01360   -0.08487
 24 O     0.00017    0.00178    0.90583
 25 Pd   -0.00095    0.00097   -0.20588
 26 Pd    0.00005   -0.00160    0.34410
 27 O    -1.44472    0.01567   -0.72505
 28 O     1.44500    0.01575   -0.72502
 29 O     0.00150    0.02524   -1.25936
 30 O     0.00014   -0.00406    1.12689
 31 Pd    0.00085   -0.01018    0.23827
 32 Pd   -0.00027   -0.07102    0.57811
 33 O    -1.18955   -0.00355    0.07243
 34 O     1.18902   -0.00464    0.07110
 35 O    -0.00019   -0.03093   -0.32992
 36 O     0.00001    0.07504   -0.06127
 37 Pd   -0.00079   -0.01870   -0.06604
 38 Pd   -0.00143   -0.01589   -0.00267
 39 O     0.01069   -0.00829    0.01272
 40 O    -0.01186   -0.00054    0.00131
 41 O    -0.00563    0.08028   -0.00940
 42 O    -0.00269    0.01186   -0.02243
 43 Pd    0.00182   -0.05694    0.06306
 44 Pd   -0.01719   -0.03649    0.12669
 45 O    -0.10415   -0.37030    0.21232
 46 O     0.12315   -0.39525    0.22391
 47 O    -0.00011    0.02530   -0.02836
 48 O    -0.00022    0.02156    0.92540
 49 Pd   -0.00075    0.01563   -0.19691
 50 Pd   -0.00020   -0.03802    0.34544
 51 O    -1.44819   -0.01320   -0.72833
 52 O     1.44814   -0.01321   -0.72839
 53 O    -0.00005    0.01122   -1.20092
 54 O     0.00041    0.00756    1.07450
 55 Pd   -0.00090    0.01615    0.27164
 56 Pd   -0.00139   -0.02873    0.45669
 57 O    -1.18987    0.01479    0.08680
 58 O     1.18987    0.01532    0.08692
 59 O    -0.00137    0.03130   -0.36526
 60 O    -0.00065   -0.05066   -0.05440
 61 Pd    0.00032   -0.04265   -0.06731
 62 Pd    0.00205    0.00535    0.00265
 63 O    -0.01125    0.00862    0.00365
 64 O     0.00868    0.00415    0.00083
 65 O     0.01579   -0.00404    0.00765
 66 O     0.00226   -0.00796   -0.01923
 67 Pd    0.00967   -0.00199    0.04765
 68 Pd   -0.01122    0.02074    0.08344
 69 O    -0.05065   -0.07288    0.02387
 70 O     0.06733   -0.09185    0.02831
 71 O     0.00362   -0.00648   -0.04610
 72 N     0.12337    0.22324    0.19923
 73 N    -0.12573   -0.19923   -0.17756
 74 O     0.01752    0.23549   -0.07863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
             O  N                  
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 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      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 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      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.192299    3.371448   25.965169    ( 0.0000,  0.0000,  0.0000)
  73 N      2.736163    2.562804   25.368778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178380    4.666398   23.015816    ( 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  15:03:04  -3.40   +inf  -353.206021    3      1      
iter:   2  15:08:08  -4.21  -3.39  -353.257932    3      1      
iter:   3  15:13:13  -4.63  -2.69  -353.209297    3      1      
