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

User:   hao@node421.cluster
Date:   Fri Mar 18 08:02:02 2022
Arch:   x86_64
Pid:    11882
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: 92.91 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                
                     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      2.396872    3.580496   25.970913    ( 0.0000,  0.0000,  0.0000)
  73 N      2.802330    3.778000   24.940448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.114083    4.388197   23.850006    ( 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  -609.609559    4      1      
iter:   2  08:13:30  -0.01  -0.96  -531.009687    36     1      
iter:   3  08:18:36  +0.67  -1.00  -1041.709758    38     1      
iter:   4  08:23:41  +0.01  -0.83  -484.329097    38     1      
iter:   5  08:28:44  +0.02  -1.18  -389.549270    38     1      
iter:   6  08:33:47  -0.78  -1.31  -378.310920    36     1      
iter:   7  08:38:51  -1.21  -1.36  -378.429179    3      1      
iter:   8  08:43:54  -1.70  -1.30  -366.646705    3      1      
iter:   9  08:48:56  -1.75  -1.40  -367.388124    4      1      
iter:  10  08:53:59  -1.74  -1.40  -364.303353    32     1      
iter:  11  08:59:01  -1.69  -1.44  -358.591272    4      1      
iter:  12  09:04:04  -2.06  -1.50  -357.591593    4      1      
iter:  13  09:09:07  -2.08  -1.53  -356.799540    4      1      
iter:  14  09:14:10  -2.17  -1.60  -355.998299    4      1      
iter:  15  09:19:15  -2.39  -1.67  -355.238893    37     1      
iter:  16  09:24:22  -2.03  -1.74  -354.663901    36     1      
iter:  17  09:29:26  -1.94  -2.01  -354.220304    3      1      
iter:  18  09:34:28  -2.39  -2.26  -354.574306    4      1      
iter:  19  09:39:30  -3.00  -2.12  -354.141468    2      1      
iter:  20  09:44:32  -3.01  -2.35  -354.380806    4      1      
iter:  21  09:49:34  -3.13  -2.21  -354.278002    3      1      
iter:  22  09:54:38  -3.14  -2.27  -354.061357    3      1      
iter:  23  09:59:41  -3.20  -2.53  -354.057837    4      1      
iter:  24  10:04:44  -3.42  -2.57  -354.051774    3      1      
iter:  25  10:09:46  -3.43  -2.56  -354.006384    4      1      
iter:  26  10:14:50  -3.56  -2.78  -354.002141    3      1      
iter:  27  10:19:55  -3.75  -2.83  -354.003044    3      1      
iter:  28  10:25:01  -3.71  -2.86  -353.995040    3      1      
iter:  29  10:30:05  -4.35  -2.97  -353.997275    3      1      
iter:  30  10:35:06  -4.43  -3.05  -353.992665    3      1      
iter:  31  10:40:10  -4.57  -3.11  -353.992482    3      1      
iter:  32  10:45:17  -4.61  -3.18  -353.995737    3      1      
iter:  33  10:50:22  -4.87  -3.11  -353.992615    2      1      
iter:  34  10:55:24  -4.84  -3.31  -353.992519    3      1      
iter:  35  11:00:26  -4.45  -3.36  -353.994221    3      1      
iter:  36  11:05:28  -5.16  -3.60  -353.992030    2      1      
iter:  37  11:10:31  -5.95  -3.75  -353.992470    2      1      
iter:  38  11:15:37  -5.95  -3.83  -353.992531    2      1      
iter:  39  11:20:41  -5.88  -3.86  -353.992848    2      1      
iter:  40  11:25:44  -6.29  -3.79  -353.992547    2      1      
iter:  41  11:30:47  -6.38  -3.92  -353.992491    2      1      
iter:  42  11:35:51  -6.25  -3.97  -353.992385    3      1      
iter:  43  11:40:56  -6.15  -4.11  -353.992088    2      1      
iter:  44  11:46:02  -6.58  -4.08  -353.992274    2      1      
iter:  45  11:51:05  -6.67  -4.24  -353.992278    2      1      
iter:  46  11:56:05  -6.73  -4.41  -353.992494    2      1      
iter:  47  12:01:07  -7.28  -4.67  -353.992465    2      1      
iter:  48  12:06:11  -7.33  -4.74  -353.992498    2      1      
iter:  49  12:11:16  -7.41  -4.68  -353.992456    2      1      

Converged after 49 iterations.

Dipole moment: (-53.611229, -53.651492, 0.378604) |e|*Ang

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

Kinetic:        +51.212442
Potential:     -253.648553
External:        +0.000000
XC:            -172.228983
Entropy (-ST):   -2.033763
Local:          +21.689520
--------------------------
Free energy:   -355.009337
Extrapolated:  -353.992456

Fermi level: -6.53990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.60649    0.14680
  0   342     -6.59247    0.13966
  0   343     -6.56466    0.12480
  0   344     -6.50722    0.09311

  1   341     -6.55221    0.23588
  1   342     -6.52550    0.20625
  1   343     -6.52047    0.20070
  1   344     -6.50664    0.18560



Forces in eV/Ang:
  0 O    -0.00007   -0.02258    0.89168
  1 Pd    0.00020    0.00215   -0.14451
  2 Pd   -0.00003    0.03915    0.33901
  3 O    -1.44152   -0.00095   -0.73087
  4 O     1.44159   -0.00105   -0.73088
  5 O    -0.00026   -0.06511   -1.18489
  6 O     0.00040    0.00110    1.09632
  7 Pd   -0.00248   -0.02916    0.25385
  8 Pd   -0.00061    0.17697    0.70921
  9 O    -1.18778    0.00178    0.09340
 10 O     1.18799    0.00184    0.09513
 11 O     0.00389    0.04998   -0.37545
 12 O    -0.00225   -0.20729   -0.05378
 13 Pd   -0.00463    0.00773   -0.22892
 14 Pd    0.00184   -0.01898   -0.01071
 15 O    -0.00222    0.01017    0.02483
 16 O     0.00107    0.01012    0.00050
 17 O    -0.02011    0.02975   -0.05700
 18 O    -0.00956    0.00453    0.01191
 19 Pd    0.00617    0.01178    0.01124
 20 Ir    0.01984   -0.13014   -1.33838
 21 O    -0.23292    0.29977    0.32768
 22 O     0.25911    0.31229    0.34884
 23 O     0.01389   -0.00576    0.05507
 24 O     0.00018    0.00032    0.87407
 25 Pd    0.00017   -0.02471   -0.14895
 26 Pd    0.00027   -0.00221    0.34892
 27 O    -1.44859    0.01570   -0.73069
 28 O     1.44888    0.01572   -0.73055
 29 O     0.00027    0.02612   -1.19459
 30 O    -0.00053   -0.00457    1.13394
 31 Pd    0.00108   -0.00589    0.23172
 32 Pd   -0.00415   -0.08172    0.47726
 33 O    -1.19914   -0.00619    0.07456
 34 O     1.19865   -0.00655    0.07290
 35 O    -0.00034   -0.03203   -0.34935
 36 O     0.00746    0.07456    0.21006
 37 Pd    0.00472    0.05514   -0.14865
 38 Pd   -0.00069   -0.02504   -0.00039
 39 O     0.03800    0.00747    0.02201
 40 O    -0.04229    0.01029    0.01165
 41 O    -0.00888   -0.08251   -0.03753
 42 O    -0.00517    0.00465    0.01953
 43 Pd   -0.02223    0.01537   -0.16356
 44 Pd   -0.05745   -0.00317   -1.43764
 45 O    -0.34332    0.02718    0.67206
 46 O     0.36835    0.04043    0.69659
 47 O    -0.01546    0.03769    0.05601
 48 O    -0.00038    0.01572    0.89173
 49 Pd    0.00014    0.03713   -0.14081
 50 Pd   -0.00038   -0.03807    0.34348
 51 O    -1.45047   -0.01392   -0.73363
 52 O     1.45049   -0.01380   -0.73360
 53 O     0.00102    0.00480   -1.21540
 54 O     0.00051    0.01015    1.08779
 55 Pd   -0.00088    0.01426    0.26424
 56 Pd   -0.00211    0.00132    0.51463
 57 O    -1.19637    0.01627    0.08943
 58 O     1.19646    0.01652    0.08935
 59 O    -0.00108    0.02817   -0.36184
 60 O    -0.00534    0.07514   -0.17699
 61 Pd    0.01235   -0.00814   -0.18842
 62 Pd    0.00138    0.00763   -0.00531
 63 O     0.01706    0.01051    0.01113
 64 O    -0.02128    0.00957    0.00644
 65 O     0.01231   -0.01843   -0.00254
 66 O     0.00361    0.00673   -0.02370
 67 Pd   -0.00872   -0.06284   -0.13297
 68 Pd    0.00390    0.05399   -0.08759
 69 O    -0.12555   -0.29656    0.49980
 70 O     0.18122   -0.39008    0.49795
 71 O     0.00557    0.00150    0.04442
 72 N    -0.19446   -1.18420    1.18346
 73 N     0.73555    3.89319   -4.42175
 74 O    -0.52075   -2.63495    3.48810

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                N                  
             O   N                 
                  O                
                     Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           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      2.383459    3.584334   25.986920    ( 0.0000,  0.0000,  0.0000)
  73 N      2.819974    3.781595   24.917236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.109281    4.377122   23.832411    ( 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  12:47:02  -2.04   +inf  -356.347787    34     1      
iter:   2  12:52:06  -1.61  -1.92  -402.216703    3      1      
iter:   3  12:57:06  -2.08  -1.26  -354.861225    37     1      
iter:   4  13:02:07  -2.64  -2.20  -354.214726    3      1      
iter:   5  13:07:11  -3.11  -2.59  -354.095019    4      1      
iter:   6  13:12:16  -3.42  -2.74  -354.083084    4      1      
iter:   7  13:17:20  -4.02  -2.76  -354.119427    3      1      
iter:   8  13:22:25  -4.12  -2.59  -354.040393    3      1      
iter:   9  13:27:33  -3.95  -3.15  -354.019855    4      1      
iter:  10  13:32:37  -3.86  -3.18  -354.009427    3      1      
iter:  11  13:37:38  -4.00  -3.20  -353.996433    3      1      
iter:  12  13:42:40  -4.07  -3.21  -353.996398    3      1      
iter:  13  13:47:44  -4.62  -3.24  -354.016655    3      1      
iter:  14  13:52:50  -4.27  -2.83  -353.990945    4      1      
iter:  15  13:57:53  -4.61  -3.15  -353.989079    3      1      
iter:  16  14:02:56  -4.70  -3.31  -353.988820    3      1      
iter:  17  14:07:59  -4.97  -3.36  -353.988237    3      1      
iter:  18  14:13:03  -4.97  -3.38  -353.989570    3      1      
iter:  19  14:18:04  -5.13  -3.57  -353.991427    3      1      
iter:  20  14:23:10  -5.45  -3.29  -353.987930    2      1      
iter:  21  14:28:16  -5.52  -3.67  -353.988344    3      1      
iter:  22  14:33:20  -5.68  -4.08  -353.988479    3      1      
iter:  23  14:38:22  -5.90  -4.16  -353.988252    2      1      
iter:  24  14:43:24  -6.11  -4.26  -353.988673    3      1      
iter:  25  14:48:30  -6.15  -4.08  -353.988402    3      1      
iter:  26  14:53:35  -6.15  -3.84  -353.987962    3      1      
iter:  27  14:58:38  -6.24  -3.79  -353.988317    2      1      
iter:  28  15:03:42  -6.37  -4.35  -353.988363    2      1      
iter:  29  15:08:46  -6.79  -4.37  -353.988273    2      1      
iter:  30  15:13:50  -7.20  -4.45  -353.988308    2      1      
iter:  31  15:18:50  -7.04  -4.46  -353.988173    2      1      
iter:  32  15:23:40  -7.32  -4.75  -353.988183    2      1      
iter:  33  15:28:25  -7.66  -4.58  -353.988178    2      1      

Converged after 33 iterations.

Dipole moment: (-53.598781, -53.630532, 0.324739) |e|*Ang

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

Kinetic:        +46.297776
Potential:     -249.743007
External:        +0.000000
XC:            -171.199648
Entropy (-ST):   -2.033644
Local:          +21.673523
--------------------------
Free energy:   -355.005000
Extrapolated:  -353.988178

Fermi level: -6.58489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.65159    0.14685
  0   342     -6.63743    0.13965
  0   343     -6.60965    0.12480
  0   344     -6.55209    0.09305

  1   341     -6.59717    0.23585
  1   342     -6.57047    0.20623
  1   343     -6.56556    0.20081
  1   344     -6.55165    0.18563



Forces in eV/Ang:
  0 O    -0.00007   -0.02259    0.89537
  1 Pd    0.00018    0.00207   -0.14496
  2 Pd   -0.00002    0.03913    0.33784
  3 O    -1.44112   -0.00100   -0.73012
  4 O     1.44118   -0.00110   -0.73012
  5 O    -0.00026   -0.06513   -1.18459
  6 O     0.00040    0.00109    1.09756
  7 Pd   -0.00247   -0.02925    0.25475
  8 Pd   -0.00058    0.17695    0.70983
  9 O    -1.18809    0.00175    0.09384
 10 O     1.18830    0.00180    0.09557
 11 O     0.00389    0.04999   -0.37572
 12 O    -0.00224   -0.20727   -0.05365
 13 Pd   -0.00458    0.00811   -0.22703
 14 Pd    0.00185   -0.01892   -0.01004
 15 O    -0.00233    0.01016    0.02465
 16 O     0.00113    0.01010    0.00039
 17 O    -0.02002    0.03117   -0.05425
 18 O    -0.00948    0.00438    0.01111
 19 Pd    0.00602    0.01260    0.01282
 20 Ir    0.01946   -0.14083   -1.34049
 21 O    -0.23400    0.29946    0.32429
 22 O     0.26039    0.31204    0.34526
 23 O     0.01284   -0.00620    0.04461
 24 O     0.00018    0.00035    0.87774
 25 Pd    0.00016   -0.02453   -0.14938
 26 Pd    0.00027   -0.00215    0.34789
 27 O    -1.44820    0.01577   -0.72990
 28 O     1.44848    0.01578   -0.72976
 29 O     0.00027    0.02614   -1.19420
 30 O    -0.00051   -0.00457    1.13511
 31 Pd    0.00107   -0.00580    0.23263
 32 Pd   -0.00413   -0.08157    0.47791
 33 O    -1.19946   -0.00616    0.07499
 34 O     1.19898   -0.00653    0.07334
 35 O    -0.00033   -0.03204   -0.34984
 36 O     0.00741    0.07419    0.21048
 37 Pd    0.00447    0.05468   -0.14624
 38 Pd   -0.00074   -0.02487    0.00026
 39 O     0.03797    0.00753    0.02205
 40 O    -0.04223    0.01042    0.01164
 41 O    -0.00904   -0.08320   -0.03431
 42 O    -0.00525    0.00495    0.01879
 43 Pd   -0.02262    0.01176   -0.16591
 44 Pd   -0.05136    0.00723   -1.46004
 45 O    -0.34185    0.02716    0.67136
 46 O     0.36684    0.04109    0.69583
 47 O    -0.01355    0.03884    0.05346
 48 O    -0.00038    0.01570    0.89542
 49 Pd    0.00013    0.03705   -0.14119
 50 Pd   -0.00038   -0.03812    0.34240
 51 O    -1.45007   -0.01393   -0.73283
 52 O     1.45010   -0.01381   -0.73280
 53 O     0.00103    0.00480   -1.21508
 54 O     0.00051    0.01019    1.08897
 55 Pd   -0.00089    0.01426    0.26511
 56 Pd   -0.00209    0.00122    0.51535
 57 O    -1.19667    0.01626    0.08987
 58 O     1.19676    0.01653    0.08981
 59 O    -0.00112    0.02818   -0.36219
 60 O    -0.00531    0.07552   -0.17657
 61 Pd    0.01200   -0.00821   -0.18727
 62 Pd    0.00146    0.00738   -0.00480
 63 O     0.01688    0.01048    0.01137
 64 O    -0.02102    0.00949    0.00673
 65 O     0.01196   -0.01814   -0.00033
 66 O     0.00353    0.00649   -0.02447
 67 Pd   -0.00943   -0.06027   -0.13490
 68 Pd    0.00427    0.05677   -0.08821
 69 O    -0.12593   -0.29563    0.49385
 70 O     0.18105   -0.38940    0.49306
 71 O     0.00556    0.00023    0.03700
 72 N     1.58523   -0.30939   -2.98493
 73 N    -1.17739    2.80311    0.05378
 74 O    -0.35767   -2.41897    3.26528

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      2.385468    3.589333   25.974831    ( 0.0000,  0.0000,  0.0000)
  73 N      2.820744    3.784876   24.920537    ( 0.0000,  0.0000,  0.0000)
  74 O      3.106469    4.366884   23.828388    ( 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  15:48:50  -2.91   +inf  -354.337171    35     1      
iter:   2  15:53:54  -2.48  -2.36  -359.908607    36     1      
iter:   3  15:58:56  -2.75  -1.71  -354.648699    4      1      
iter:   4  16:03:57  -3.17  -2.19  -354.094971    4      1      
iter:   5  16:08:59  -4.01  -2.83  -354.068785    3      1      
iter:   6  16:14:01  -4.25  -2.92  -354.053695    2      1      
iter:   7  16:19:05  -4.52  -3.34  -354.046716    3      1      
iter:   8  16:24:10  -4.35  -3.30  -354.044321    3      1      
iter:   9  16:29:13  -4.64  -3.62  -354.040030    3      1      
iter:  10  16:34:14  -4.93  -3.51  -354.040269    3      1      
iter:  11  16:39:16  -5.06  -3.46  -354.038536    3      1      
iter:  12  16:44:21  -5.09  -3.70  -354.038918    3      1      
iter:  13  16:49:24  -5.01  -3.86  -354.037425    3      1      
iter:  14  16:54:25  -5.24  -3.50  -354.037631    3      1      
iter:  15  16:59:28  -5.83  -4.06  -354.037509    2      1      
iter:  16  17:04:30  -5.73  -4.07  -354.037560    3      1      
iter:  17  17:09:33  -5.75  -4.05  -354.037227    3      1      
iter:  18  17:14:35  -6.24  -4.22  -354.037343    2      1      
iter:  19  17:19:40  -6.52  -4.34  -354.037015    3      1      
iter:  20  17:24:44  -6.70  -4.40  -354.037496    2      1      
iter:  21  17:29:47  -6.77  -4.14  -354.037096    2      1      
iter:  22  17:34:49  -6.84  -4.50  -354.037188    2      1      
iter:  23  17:39:48  -7.10  -4.67  -354.037107    2      1      
iter:  24  17:44:45  -7.68  -4.90  -354.037187    2      1      

Converged after 24 iterations.

Dipole moment: (-53.598879, -53.634018, 0.332723) |e|*Ang

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

Kinetic:        +48.051430
Potential:     -251.112964
External:        +0.000000
XC:            -171.637001
Entropy (-ST):   -2.033665
Local:          +21.678181
--------------------------
Free energy:   -355.054019
Extrapolated:  -354.037187

Fermi level: -6.57836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.64509    0.14687
  0   342     -6.63083    0.13961
  0   343     -6.60318    0.12483
  0   344     -6.54579    0.09318

  1   341     -6.59077    0.23600
  1   342     -6.56390    0.20619
  1   343     -6.55896    0.20074
  1   344     -6.54499    0.18549



Forces in eV/Ang:
  0 O    -0.00007   -0.02259    0.89346
  1 Pd    0.00018    0.00189   -0.14638
  2 Pd   -0.00002    0.03910    0.33713
  3 O    -1.44163   -0.00110   -0.73026
  4 O     1.44170   -0.00121   -0.73027
  5 O    -0.00025   -0.06511   -1.18432
  6 O     0.00040    0.00106    1.09376
  7 Pd   -0.00247   -0.02931    0.25334
  8 Pd   -0.00058    0.17684    0.70873
  9 O    -1.18796    0.00167    0.09345
 10 O     1.18816    0.00173    0.09519
 11 O     0.00386    0.04997   -0.37578
 12 O    -0.00227   -0.20750   -0.05327
 13 Pd   -0.00456    0.00758   -0.22757
 14 Pd    0.00187   -0.01898   -0.00990
 15 O    -0.00212    0.01019    0.02473
 16 O     0.00092    0.01015    0.00046
 17 O    -0.02028    0.03053   -0.05433
 18 O    -0.00931    0.00448    0.01110
 19 Pd    0.00617    0.01301    0.01733
 20 Ir    0.01912   -0.13719   -1.33617
 21 O    -0.23372    0.30030    0.32622
 22 O     0.25998    0.31298    0.34751
 23 O     0.01356   -0.00420    0.05504
 24 O     0.00017    0.00040    0.87585
 25 Pd    0.00016   -0.02441   -0.15081
 26 Pd    0.00027   -0.00202    0.34725
 27 O    -1.44870    0.01584   -0.73006
 28 O     1.44898    0.01586   -0.72992
 29 O     0.00027    0.02608   -1.19389
 30 O    -0.00051   -0.00443    1.13090
 31 Pd    0.00106   -0.00576    0.23122
 32 Pd   -0.00413   -0.08144    0.47685
 33 O    -1.19929   -0.00611    0.07459
 34 O     1.19882   -0.00648    0.07294
 35 O    -0.00034   -0.03189   -0.34995
 36 O     0.00741    0.07437    0.21122
 37 Pd    0.00438    0.05509   -0.14755
 38 Pd   -0.00070   -0.02479    0.00035
 39 O     0.03815    0.00752    0.02195
 40 O    -0.04239    0.01040    0.01154
 41 O    -0.00906   -0.08330   -0.03679
 42 O    -0.00516    0.00476    0.01896
 43 Pd   -0.02218    0.01266   -0.15900
 44 Pd   -0.04940    0.01386   -1.47886
 45 O    -0.34237    0.02647    0.67282
 46 O     0.36700    0.03975    0.69684
 47 O    -0.01327    0.03770    0.06213
 48 O    -0.00038    0.01565    0.89357
 49 Pd    0.00014    0.03710   -0.14257
 50 Pd   -0.00038   -0.03821    0.34179
 51 O    -1.45065   -0.01390   -0.73288
 52 O     1.45067   -0.01378   -0.73286
 53 O     0.00103    0.00482   -1.21481
 54 O     0.00051    0.01008    1.08472
 55 Pd   -0.00089    0.01429    0.26363
 56 Pd   -0.00208    0.00117    0.51424
 57 O    -1.19653    0.01629    0.08947
 58 O     1.19662    0.01656    0.08941
 59 O    -0.00109    0.02805   -0.36233
 60 O    -0.00529    0.07566   -0.17605
 61 Pd    0.01195   -0.00797   -0.18828
 62 Pd    0.00145    0.00736   -0.00455
 63 O     0.01688    0.01046    0.01153
 64 O    -0.02103    0.00946    0.00686
 65 O     0.01210   -0.01858   -0.00075
 66 O     0.00332    0.00651   -0.02407
 67 Pd   -0.00934   -0.06176   -0.12890
 68 Pd    0.00423    0.05636   -0.08363
 69 O    -0.12625   -0.29625    0.50076
 70 O     0.18128   -0.39031    0.50044
 71 O     0.00570   -0.00027    0.04489
 72 N     1.14796   -0.56936   -1.81608
 73 N    -0.78840    2.95826   -1.14236
 74 O    -0.31126   -2.37138    3.23682

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      2.394250    3.597016   25.946890    ( 0.0000,  0.0000,  0.0000)
  73 N      2.814325    3.789079   24.934023    ( 0.0000,  0.0000,  0.0000)
  74 O      3.103938    4.351683   23.825860    ( 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  18:44:02  -2.16   +inf  -357.546718    36     1      
iter:   2  18:49:02  -1.27  -1.81  -435.701280    38     1      
iter:   3  18:54:03  -1.69  -1.19  -358.566754    33     1      
iter:   4  18:59:05  -2.25  -1.75  -354.780226    37     1      
iter:   5  19:04:06  -3.01  -2.22  -354.381954    4      1      
iter:   6  19:09:08  -3.25  -2.42  -354.220060    3      1      
iter:   7  19:14:10  -3.11  -2.69  -354.216872    3      1      
iter:   8  19:19:13  -3.52  -2.44  -354.094610    3      1      
iter:   9  19:24:16  -3.85  -2.85  -354.087044    3      1      
iter:  10  19:29:20  -3.87  -2.90  -354.053899    3      1      
iter:  11  19:34:21  -3.76  -3.00  -354.038447    3      1      
iter:  12  19:39:22  -4.07  -3.14  -354.039493    2      1      
iter:  13  19:44:25  -4.36  -3.18  -354.035006    3      1      
iter:  14  19:49:27  -4.24  -2.99  -354.029150    3      1      
iter:  15  19:54:28  -4.53  -3.30  -354.028639    3      1      
iter:  16  19:59:28  -4.45  -3.31  -354.024040    3      1      
iter:  17  20:04:28  -4.78  -3.66  -354.024728    3      1      
iter:  18  20:09:30  -5.20  -3.49  -354.024239    3      1      
iter:  19  20:14:34  -5.16  -3.65  -354.022596    3      1      
iter:  20  20:19:33  -5.77  -3.69  -354.022532    3      1      
iter:  21  20:24:32  -5.66  -3.83  -354.022914    3      1      
iter:  22  20:29:31  -5.80  -4.02  -354.022074    3      1      
iter:  23  20:34:30  -6.17  -3.96  -354.022378    3      1      
iter:  24  20:39:28  -6.29  -4.15  -354.022276    2      1      
iter:  25  20:44:24  -6.45  -4.15  -354.022133    3      1      
iter:  26  20:49:07  -6.25  -4.23  -354.022184    2      1      
iter:  27  20:53:51  -6.70  -4.42  -354.022403    2      1      
iter:  28  20:58:34  -6.92  -4.52  -354.022193    2      1      
iter:  29  21:03:18  -7.17  -4.48  -354.022304    2      1      
iter:  30  21:08:02  -7.64  -4.66  -354.022276    2      1      

Converged after 30 iterations.

Dipole moment: (-53.604709, -53.649172, 0.374226) |e|*Ang

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

Kinetic:        +53.777699
Potential:     -255.611591
External:        +0.000000
XC:            -172.859995
Entropy (-ST):   -2.033697
Local:          +21.688459
--------------------------
Free energy:   -355.039125
Extrapolated:  -354.022276

Fermi level: -6.54365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.61042    0.14689
  0   342     -6.59614    0.13962
  0   343     -6.56852    0.12486
  0   344     -6.51119    0.09323

  1   341     -6.55606    0.23600
  1   342     -6.52920    0.20620
  1   343     -6.52419    0.20067
  1   344     -6.51031    0.18552



Forces in eV/Ang:
  0 O    -0.00007   -0.02255    0.89330
  1 Pd    0.00018    0.00186   -0.14644
  2 Pd   -0.00002    0.03918    0.33629
  3 O    -1.44172   -0.00115   -0.73027
  4 O     1.44179   -0.00125   -0.73028
  5 O    -0.00024   -0.06511   -1.18425
  6 O     0.00040    0.00114    1.09047
  7 Pd   -0.00248   -0.02943    0.25231
  8 Pd   -0.00058    0.17689    0.70809
  9 O    -1.18799    0.00157    0.09320
 10 O     1.18819    0.00162    0.09494
 11 O     0.00385    0.05002   -0.37609
 12 O    -0.00233   -0.20750   -0.05285
 13 Pd   -0.00456    0.00724   -0.22828
 14 Pd    0.00187   -0.01899   -0.01088
 15 O    -0.00232    0.01012    0.02454
 16 O     0.00111    0.01010    0.00024
 17 O    -0.02049    0.02871   -0.05468
 18 O    -0.00911    0.00484    0.01147
 19 Pd    0.00633    0.01267    0.01802
 20 Ir    0.01864   -0.12480   -1.32774
 21 O    -0.23330    0.30055    0.32607
 22 O     0.25943    0.31311    0.34776
 23 O     0.01437   -0.00312    0.06572
 24 O     0.00017    0.00043    0.87573
 25 Pd    0.00017   -0.02427   -0.15086
 26 Pd    0.00027   -0.00195    0.34649
 27 O    -1.44881    0.01596   -0.73004
 28 O     1.44909    0.01598   -0.72989
 29 O     0.00025    0.02619   -1.19372
 30 O    -0.00051   -0.00436    1.12738
 31 Pd    0.00106   -0.00559    0.23014
 32 Pd   -0.00415   -0.08143    0.47622
 33 O    -1.19934   -0.00592    0.07431
 34 O     1.19886   -0.00629    0.07264
 35 O    -0.00035   -0.03176   -0.35023
 36 O     0.00739    0.07446    0.21183
 37 Pd    0.00443    0.05602   -0.14880
 38 Pd   -0.00067   -0.02474   -0.00069
 39 O     0.03798    0.00762    0.02156
 40 O    -0.04221    0.01046    0.01114
 41 O    -0.00874   -0.08363   -0.04041
 42 O    -0.00514    0.00428    0.01934
 43 Pd   -0.02127    0.01529   -0.15309
 44 Pd   -0.05024    0.01540   -1.47302
 45 O    -0.34332    0.02575    0.66919
 46 O     0.36778    0.03762    0.69166
 47 O    -0.01405    0.03717    0.06835
 48 O    -0.00038    0.01559    0.89342
 49 Pd    0.00014    0.03699   -0.14253
 50 Pd   -0.00038   -0.03836    0.34100
 51 O    -1.45077   -0.01396   -0.73279
 52 O     1.45079   -0.01384   -0.73276
 53 O     0.00104    0.00474   -1.21459
 54 O     0.00052    0.00995    1.08141
 55 Pd   -0.00089    0.01421    0.26268
 56 Pd   -0.00209    0.00105    0.51371
 57 O    -1.19656    0.01623    0.08922
 58 O     1.19665    0.01649    0.08915
 59 O    -0.00109    0.02785   -0.36261
 60 O    -0.00533    0.07561   -0.17535
 61 Pd    0.01203   -0.00809   -0.18952
 62 Pd    0.00141    0.00735   -0.00561
 63 O     0.01677    0.01044    0.01149
 64 O    -0.02096    0.00945    0.00675
 65 O     0.01227   -0.01881   -0.00443
 66 O     0.00302    0.00662   -0.02333
 67 Pd   -0.00906   -0.06399   -0.12471
 68 Pd    0.00412    0.05445   -0.08037
 69 O    -0.12696   -0.29704    0.50565
 70 O     0.18213   -0.39103    0.50530
 71 O     0.00586   -0.00020    0.05195
 72 N    -0.68368   -1.40276    2.68927
 73 N     0.94429    3.80095   -5.66494
 74 O    -0.30160   -2.31509    3.33283

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      2.388863    3.599818   25.953431    ( 0.0000,  0.0000,  0.0000)
  73 N      2.820175    3.789850   24.923243    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102834    4.345888   23.817280    ( 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  21:20:07  -2.79   +inf  -354.333095    34     1      
iter:   2  21:25:09  -2.56  -2.37  -359.589427    4      1      
iter:   3  21:30:13  -2.95  -1.73  -354.307677    3      1      
iter:   4  21:35:16  -3.50  -2.40  -354.147887    3      1      
iter:   5  21:40:17  -3.80  -2.75  -354.110755    3      1      
iter:   6  21:45:19  -4.12  -2.88  -354.095483    3      1      
iter:   7  21:50:22  -4.29  -2.96  -354.086999    3      1      
iter:   8  21:55:25  -5.11  -3.19  -354.085237    3      1      
iter:   9  22:00:31  -4.72  -3.20  -354.075739    3      1      
iter:  10  22:05:34  -4.50  -3.57  -354.076310    3      1      
iter:  11  22:10:35  -4.70  -3.38  -354.071419    3      1      
iter:  12  22:15:36  -5.15  -3.55  -354.071420    3      1      
iter:  13  22:20:37  -5.20  -3.62  -354.070982    3      1      
iter:  14  22:25:30  -4.91  -3.66  -354.069694    3      1      
iter:  15  22:30:24  -5.39  -3.88  -354.069385    3      1      
iter:  16  22:35:18  -5.63  -3.80  -354.069880    3      1      
iter:  17  22:40:11  -5.90  -4.06  -354.069313    3      1      
iter:  18  22:45:04  -5.79  -3.89  -354.069472    3      1      
iter:  19  22:49:58  -5.96  -4.01  -354.069623    3      1      
iter:  20  22:54:53  -6.35  -4.04  -354.069491    2      1      
iter:  21  22:59:48  -6.48  -4.32  -354.069419    2      1      
iter:  22  23:04:43  -6.62  -4.11  -354.069918    2      1      
iter:  23  23:09:36  -6.94  -4.34  -354.069576    2      1      
iter:  24  23:14:29  -6.92  -4.49  -354.069670    2      1      
iter:  25  23:19:21  -7.10  -4.59  -354.069719    2      1      
iter:  26  23:24:13  -7.20  -4.56  -354.069701    2      1      
iter:  27  23:28:58  -7.32  -4.53  -354.069668    2      1      
iter:  28  23:33:42  -7.56  -4.80  -354.069765    2      1      

Converged after 28 iterations.

Dipole moment: (-53.599704, -53.639593, 0.347496) |e|*Ang

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

Kinetic:        +51.571062
Potential:     -253.920393
External:        +0.000000
XC:            -172.387402
Entropy (-ST):   -2.033449
Local:          +21.683693
--------------------------
Free energy:   -355.086490
Extrapolated:  -354.069765

Fermi level: -6.56530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.63206    0.14688
  0   342     -6.61782    0.13963
  0   343     -6.59007    0.12480
  0   344     -6.53257    0.09309

  1   341     -6.57772    0.23600
  1   342     -6.55101    0.20637
  1   343     -6.54607    0.20091
  1   344     -6.53200    0.18555



Forces in eV/Ang:
  0 O    -0.00007   -0.02260    0.89588
  1 Pd    0.00018    0.00207   -0.14413
  2 Pd   -0.00002    0.03912    0.33973
  3 O    -1.44146   -0.00102   -0.72972
  4 O     1.44153   -0.00112   -0.72973
  5 O    -0.00027   -0.06511   -1.18513
  6 O     0.00039    0.00110    1.09771
  7 Pd   -0.00247   -0.02924    0.25496
  8 Pd   -0.00058    0.17691    0.70999
  9 O    -1.18808    0.00172    0.09394
 10 O     1.18829    0.00177    0.09567
 11 O     0.00391    0.04998   -0.37559
 12 O    -0.00223   -0.20741   -0.05292
 13 Pd   -0.00455    0.00796   -0.22609
 14 Pd    0.00183   -0.01881   -0.00881
 15 O    -0.00230    0.01014    0.02509
 16 O     0.00110    0.01009    0.00081
 17 O    -0.01997    0.02964   -0.05064
 18 O    -0.00971    0.00487    0.01157
 19 Pd    0.00593    0.01200    0.00641
 20 Ir    0.01913   -0.12807   -1.34927
 21 O    -0.23443    0.29836    0.32096
 22 O     0.26081    0.31061    0.34192
 23 O     0.01292   -0.00788    0.04273
 24 O     0.00018    0.00034    0.87827
 25 Pd    0.00016   -0.02455   -0.14855
 26 Pd    0.00027   -0.00214    0.34980
 27 O    -1.44854    0.01577   -0.72951
 28 O     1.44883    0.01579   -0.72937
 29 O     0.00027    0.02615   -1.19469
 30 O    -0.00052   -0.00455    1.13517
 31 Pd    0.00107   -0.00582    0.23278
 32 Pd   -0.00414   -0.08169    0.47790
 33 O    -1.19943   -0.00614    0.07511
 34 O     1.19895   -0.00650    0.07346
 35 O    -0.00034   -0.03203   -0.34971
 36 O     0.00742    0.07363    0.21188
 37 Pd    0.00444    0.05516   -0.14503
 38 Pd   -0.00075   -0.02488    0.00166
 39 O     0.03796    0.00749    0.02268
 40 O    -0.04222    0.01041    0.01230
 41 O    -0.00945   -0.08414   -0.03377
 42 O    -0.00530    0.00476    0.01886
 43 Pd   -0.02218    0.01281   -0.17218
 44 Pd   -0.04924    0.01471   -1.47606
 45 O    -0.34184    0.02663    0.66152
 46 O     0.36663    0.03895    0.68196
 47 O    -0.01439    0.03976    0.04888
 48 O    -0.00038    0.01571    0.89594
 49 Pd    0.00014    0.03707   -0.14032
 50 Pd   -0.00038   -0.03813    0.34433
 51 O    -1.45045   -0.01392   -0.73240
 52 O     1.45048   -0.01380   -0.73238
 53 O     0.00102    0.00479   -1.21561
 54 O     0.00051    0.01015    1.08904
 55 Pd   -0.00089    0.01428    0.26523
 56 Pd   -0.00209    0.00130    0.51552
 57 O    -1.19668    0.01629    0.08997
 58 O     1.19677    0.01655    0.08990
 59 O    -0.00112    0.02816   -0.36204
 60 O    -0.00529    0.07603   -0.17570
 61 Pd    0.01197   -0.00805   -0.18579
 62 Pd    0.00148    0.00729   -0.00371
 63 O     0.01692    0.01048    0.01198
 64 O    -0.02107    0.00947    0.00734
 65 O     0.01207   -0.01827   -0.00016
 66 O     0.00361    0.00625   -0.02373
 67 Pd   -0.00962   -0.06072   -0.14232
 68 Pd    0.00430    0.05428   -0.09900
 69 O    -0.12777   -0.29640    0.48656
 70 O     0.18286   -0.39003    0.48558
 71 O     0.00553    0.00136    0.03454
 72 N     0.26107   -0.92160    0.48183
 73 N    -0.00012    3.24696   -3.38802
 74 O    -0.20787   -2.20554    3.20135

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      2.381576    3.604670   25.963149    ( 0.0000,  0.0000,  0.0000)
  73 N      2.828260    3.790252   24.907184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102043    4.338294   23.804712    ( 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  23:44:29  -2.43   +inf  -355.711292    37     1      
iter:   2  23:49:29  -1.69  -1.97  -397.545792    3      1      
iter:   3  23:54:30  -2.19  -1.28  -354.948199    35     1      
iter:   4  23:59:32  -2.72  -2.12  -354.210659    3      1      
iter:   5  00:04:35  -3.28  -2.56  -354.134544    3      1      
iter:   6  00:09:37  -3.71  -2.77  -354.098422    4      1      
iter:   7  00:14:38  -4.06  -3.04  -354.111385    3      1      
iter:   8  00:19:41  -4.44  -2.82  -354.092618    3      1      
iter:   9  00:24:45  -4.43  -2.95  -354.073821    3      1      
iter:  10  00:29:49  -4.21  -3.33  -354.069065    3      1      
iter:  11  00:34:51  -4.30  -3.27  -354.060035    3      1      
iter:  12  00:39:52  -4.49  -3.48  -354.060484    3      1      
iter:  13  00:44:53  -4.76  -3.51  -354.061035    3      1      
iter:  14  00:49:53  -4.69  -3.52  -354.056970    3      1      
iter:  15  00:54:56  -5.17  -3.57  -354.057561    2      1      
iter:  16  01:00:01  -5.43  -3.64  -354.058036    2      1      
iter:  17  01:05:04  -5.52  -3.73  -354.057412    3      1      
iter:  18  01:10:08  -5.42  -4.00  -354.058447    3      1      
iter:  19  01:15:12  -5.88  -3.86  -354.057639    3      1      
iter:  20  01:20:15  -6.15  -4.11  -354.057329    3      1      
iter:  21  01:25:20  -6.51  -4.34  -354.057355    3      1      
iter:  22  01:30:23  -6.49  -4.28  -354.057080    3      1      
iter:  23  01:35:24  -6.66  -4.25  -354.057161    2      1      
iter:  24  01:40:24  -7.06  -4.54  -354.057322    2      1      
iter:  25  01:45:26  -7.12  -4.38  -354.057091    2      1      
iter:  26  01:50:19  -7.13  -4.42  -354.057284    2      1      
iter:  27  01:55:09  -7.14  -4.79  -354.057294    2      1      
iter:  28  01:59:53  -7.68  -4.75  -354.057277    2      1      

Converged after 28 iterations.

Dipole moment: (-53.594116, -53.628977, 0.319365) |e|*Ang

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

Kinetic:        +48.355031
Potential:     -251.357778
External:        +0.000000
XC:            -171.714477
Entropy (-ST):   -2.033644
Local:          +21.676768
--------------------------
Free energy:   -355.074099
Extrapolated:  -354.057277

Fermi level: -6.58970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.65653    0.14692
  0   342     -6.64224    0.13965
  0   343     -6.61451    0.12483
  0   344     -6.55707    0.09315

  1   341     -6.60207    0.23595
  1   342     -6.57524    0.20619
  1   343     -6.57034    0.20078
  1   344     -6.55641    0.18558



Forces in eV/Ang:
  0 O    -0.00007   -0.02256    0.89584
  1 Pd    0.00018    0.00246   -0.14484
  2 Pd   -0.00002    0.03919    0.33861
  3 O    -1.44171   -0.00075   -0.72957
  4 O     1.44178   -0.00085   -0.72958
  5 O    -0.00026   -0.06511   -1.18458
  6 O     0.00040    0.00115    1.09470
  7 Pd   -0.00247   -0.02890    0.25378
  8 Pd   -0.00057    0.17702    0.70889
  9 O    -1.18820    0.00209    0.09364
 10 O     1.18840    0.00214    0.09538
 11 O     0.00387    0.05005   -0.37617
 12 O    -0.00225   -0.20738   -0.05367
 13 Pd   -0.00455    0.00824   -0.22730
 14 Pd    0.00189   -0.01878   -0.01019
 15 O    -0.00227    0.01040    0.02472
 16 O     0.00105    0.01035    0.00044
 17 O    -0.02005    0.03051   -0.05274
 18 O    -0.00945    0.00464    0.01147
 19 Pd    0.00597    0.01329    0.01030
 20 Ir    0.01890   -0.13434   -1.34145
 21 O    -0.23384    0.29974    0.32105
 22 O     0.26024    0.31224    0.34207
 23 O     0.01272   -0.00638    0.04519
 24 O     0.00018    0.00020    0.87810
 25 Pd    0.00016   -0.02488   -0.14923
 26 Pd    0.00027   -0.00243    0.34851
 27 O    -1.44881    0.01555   -0.72934
 28 O     1.44909    0.01556   -0.72920
 29 O     0.00027    0.02614   -1.19406
 30 O    -0.00050   -0.00491    1.13279
 31 Pd    0.00106   -0.00610    0.23163
 32 Pd   -0.00413   -0.08211    0.47681
 33 O    -1.19956   -0.00642    0.07479
 34 O     1.19908   -0.00679    0.07314
 35 O    -0.00034   -0.03238   -0.35026
 36 O     0.00740    0.07383    0.21079
 37 Pd    0.00434    0.05491   -0.14626
 38 Pd   -0.00075   -0.02528    0.00044
 39 O     0.03808    0.00733    0.02201
 40 O    -0.04231    0.01026    0.01163
 41 O    -0.00930   -0.08381   -0.03489
 42 O    -0.00528    0.00472    0.01859
 43 Pd   -0.02223    0.01032   -0.16817
 44 Pd   -0.04713    0.01982   -1.48165
 45 O    -0.33974    0.02430    0.66219
 46 O     0.36437    0.03668    0.68286
 47 O    -0.01334    0.03927    0.05635
 48 O    -0.00038    0.01581    0.89574
 49 Pd    0.00013    0.03700   -0.14116
 50 Pd   -0.00038   -0.03790    0.34299
 51 O    -1.45060   -0.01397   -0.73243
 52 O     1.45062   -0.01385   -0.73240
 53 O     0.00102    0.00478   -1.21495
 54 O     0.00051    0.01047    1.08684
 55 Pd   -0.00089    0.01419    0.26416
 56 Pd   -0.00208    0.00166    0.51440
 57 O    -1.19670    0.01619    0.08968
 58 O     1.19679    0.01646    0.08962
 59 O    -0.00111    0.02848   -0.36263
 60 O    -0.00528    0.07598   -0.17629
 61 Pd    0.01187   -0.00817   -0.18718
 62 Pd    0.00146    0.00768   -0.00484
 63 O     0.01706    0.01042    0.01150
 64 O    -0.02121    0.00938    0.00686
 65 O     0.01217   -0.01846   -0.00229
 66 O     0.00344    0.00643   -0.02430
 67 Pd   -0.00987   -0.05954   -0.13802
 68 Pd    0.00445    0.05653   -0.09166
 69 O    -0.12557   -0.29463    0.49227
 70 O     0.18053   -0.38842    0.49194
 71 O     0.00556    0.00021    0.03751
 72 N     1.36177   -0.44277   -2.11392
 73 N    -1.15533    2.64274   -0.60462
 74 O    -0.14467   -2.10275    3.07581

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      2.386040    3.609070   25.950400    ( 0.0000,  0.0000,  0.0000)
  73 N      2.823899    3.791748   24.912609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.101900    4.331045   23.802824    ( 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  02:10:41  -2.81   +inf  -354.789817    36     1      
iter:   2  02:15:41  -2.01  -2.15  -373.438164    37     1      
iter:   3  02:20:40  -2.40  -1.46  -354.720511    34     1      
iter:   4  02:25:42  -2.93  -2.14  -354.212454    4      1      
iter:   5  02:30:43  -3.73  -2.59  -354.150043    3      1      
iter:   6  02:35:45  -3.93  -2.73  -354.115024    2      1      
iter:   7  02:40:44  -4.09  -3.06  -354.097657    3      1      
iter:   8  02:45:42  -4.36  -3.19  -354.095039    3      1      
iter:   9  02:50:44  -4.52  -3.43  -354.089450    3      1      
iter:  10  02:55:46  -4.39  -3.42  -354.087790    3      1      
iter:  11  03:00:47  -4.77  -3.58  -354.085043    3      1      
iter:  12  03:05:47  -4.78  -3.48  -354.085635    3      1      
iter:  13  03:10:47  -4.92  -3.79  -354.086791    3      1      
iter:  14  03:15:51  -5.07  -3.15  -354.083757    3      1      
iter:  15  03:20:55  -5.47  -3.88  -354.083779    3      1      
iter:  16  03:25:57  -5.35  -3.88  -354.083812    3      1      
iter:  17  03:30:58  -5.40  -3.95  -354.083383    3      1      
iter:  18  03:35:59  -5.74  -4.02  -354.083752    2      1      
iter:  19  03:41:00  -5.98  -3.98  -354.083003    3      1      
iter:  20  03:45:59  -6.25  -4.23  -354.083250    3      1      
iter:  21  03:50:58  -6.47  -4.38  -354.083032    2      1      
iter:  22  03:55:57  -6.41  -4.39  -354.083077    3      1      
iter:  23  04:00:53  -6.74  -4.66  -354.083145    2      1      
iter:  24  04:05:37  -7.09  -4.85  -354.083109    2      1      
iter:  25  04:10:20  -7.35  -4.87  -354.083141    2      1      
iter:  26  04:15:03  -7.69  -4.99  -354.083186    2      1      

Converged after 26 iterations.

Dipole moment: (-53.597103, -53.636110, 0.337618) |e|*Ang

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

Kinetic:        +50.599418
Potential:     -253.112487
External:        +0.000000
XC:            -172.236052
Entropy (-ST):   -2.033579
Local:          +21.682724
--------------------------
Free energy:   -355.099976
Extrapolated:  -354.083186

Fermi level: -6.57376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.64059    0.14691
  0   342     -6.62630    0.13965
  0   343     -6.59853    0.12480
  0   344     -6.54100    0.09307

  1   341     -6.58609    0.23590
  1   342     -6.55940    0.20629
  1   343     -6.55447    0.20085
  1   344     -6.54054    0.18564



Forces in eV/Ang:
  0 O    -0.00007   -0.02263    0.89338
  1 Pd    0.00018    0.00209   -0.14549
  2 Pd   -0.00002    0.03905    0.33781
  3 O    -1.44142   -0.00099   -0.73010
  4 O     1.44149   -0.00110   -0.73011
  5 O    -0.00026   -0.06514   -1.18449
  6 O     0.00040    0.00101    1.09668
  7 Pd   -0.00247   -0.02923    0.25454
  8 Pd   -0.00057    0.17679    0.70985
  9 O    -1.18800    0.00175    0.09386
 10 O     1.18820    0.00181    0.09560
 11 O     0.00387    0.04990   -0.37563
 12 O    -0.00226   -0.20743   -0.05325
 13 Pd   -0.00453    0.00774   -0.22693
 14 Pd    0.00187   -0.01889   -0.00941
 15 O    -0.00236    0.01025    0.02508
 16 O     0.00114    0.01020    0.00081
 17 O    -0.02009    0.02922   -0.05228
 18 O    -0.00949    0.00469    0.01087
 19 Pd    0.00619    0.01308    0.01561
 20 Ir    0.01864   -0.12837   -1.33733
 21 O    -0.23412    0.29994    0.32579
 22 O     0.26034    0.31247    0.34712
 23 O     0.01354   -0.00469    0.05541
 24 O     0.00017    0.00033    0.87568
 25 Pd    0.00016   -0.02465   -0.14996
 26 Pd    0.00027   -0.00214    0.34784
 27 O    -1.44849    0.01568   -0.72993
 28 O     1.44877    0.01570   -0.72979
 29 O     0.00026    0.02616   -1.19398
 30 O    -0.00051   -0.00459    1.13434
 31 Pd    0.00106   -0.00592    0.23243
 32 Pd   -0.00414   -0.08172    0.47792
 33 O    -1.19935   -0.00623    0.07499
 34 O     1.19888   -0.00660    0.07334
 35 O    -0.00034   -0.03205   -0.34980
 36 O     0.00742    0.07372    0.21158
 37 Pd    0.00436    0.05502   -0.14662
 38 Pd   -0.00071   -0.02497    0.00101
 39 O     0.03798    0.00738    0.02239
 40 O    -0.04222    0.01029    0.01199
 41 O    -0.00912   -0.08403   -0.03458
 42 O    -0.00523    0.00474    0.01845
 43 Pd   -0.02176    0.01233   -0.16059
 44 Pd   -0.04755    0.02369   -1.49570
 45 O    -0.34091    0.02439    0.66555
 46 O     0.36507    0.03595    0.68545
 47 O    -0.01347    0.03843    0.06323
 48 O    -0.00038    0.01575    0.89342
 49 Pd    0.00014    0.03714   -0.14175
 50 Pd   -0.00038   -0.03804    0.34239
 51 O    -1.45039   -0.01386   -0.73282
 52 O     1.45041   -0.01373   -0.73280
 53 O     0.00102    0.00481   -1.21488
 54 O     0.00051    0.01029    1.08809
 55 Pd   -0.00089    0.01434    0.26489
 56 Pd   -0.00208    0.00148    0.51533
 57 O    -1.19658    0.01635    0.08990
 58 O     1.19667    0.01661    0.08983
 59 O    -0.00111    0.02828   -0.36209
 60 O    -0.00530    0.07611   -0.17574
 61 Pd    0.01189   -0.00770   -0.18756
 62 Pd    0.00146    0.00746   -0.00418
 63 O     0.01695    0.01052    0.01185
 64 O    -0.02109    0.00951    0.00719
 65 O     0.01207   -0.01813   -0.00089
 66 O     0.00342    0.00633   -0.02438
 67 Pd   -0.00960   -0.06155   -0.13129
 68 Pd    0.00435    0.05552   -0.08567
 69 O    -0.12669   -0.29591    0.49848
 70 O     0.18163   -0.38979    0.49816
 71 O     0.00570   -0.00022    0.04550
 72 N     0.59234   -0.76788   -0.24502
 73 N    -0.39677    2.99057   -2.51329
 74 O    -0.17938   -2.13519    3.14826

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      2.386039    3.616646   25.944599    ( 0.0000,  0.0000,  0.0000)
  73 N      2.823539    3.792326   24.908327    ( 0.0000,  0.0000,  0.0000)
  74 O      3.101672    4.319801   23.793585    ( 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  04:25:52  -3.14   +inf  -354.101215    4      1      
iter:   2  04:30:52  -3.56  -2.98  -354.560133    3      1      
iter:   3  04:35:52  -3.92  -2.22  -354.093821    3      1      
iter:   4  04:40:52  -4.42  -2.99  -354.088984    3      1      
iter:   5  04:45:52  -4.88  -3.79  -354.085958    3      1      
iter:   6  04:50:54  -5.04  -3.68  -354.085809    3      1      
iter:   7  04:55:57  -5.37  -3.73  -354.085905    3      1      
iter:   8  05:01:00  -5.64  -3.88  -354.086773    3      1      
iter:   9  05:06:02  -6.03  -3.67  -354.085780    2      1      
iter:  10  05:11:03  -5.87  -4.03  -354.086684    3      1      
iter:  11  05:16:05  -6.23  -4.07  -354.085553    2      1      
iter:  12  05:21:08  -6.20  -4.08  -354.086044    3      1      
iter:  13  05:26:13  -6.31  -4.47  -354.085976    2      1      
iter:  14  05:31:18  -6.54  -4.53  -354.086017    2      1      
iter:  15  05:36:20  -6.83  -4.47  -354.085904    2      1      
iter:  16  05:41:21  -6.97  -4.16  -354.085988    2      1      
iter:  17  05:46:22  -7.23  -4.58  -354.085733    2      1      
iter:  18  05:51:25  -7.49  -4.56  -354.085982    2      1      

Converged after 18 iterations.

Dipole moment: (-53.597128, -53.636579, 0.338860) |e|*Ang

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

Kinetic:        +51.065125
Potential:     -253.483402
External:        +0.000000
XC:            -172.334138
Entropy (-ST):   -2.033502
Local:          +21.683183
--------------------------
Free energy:   -355.102734
Extrapolated:  -354.085982

Fermi level: -6.57290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.63974    0.14692
  0   342     -6.62545    0.13965
  0   343     -6.59770    0.12482
  0   344     -6.54026    0.09314

  1   341     -6.58531    0.23600
  1   342     -6.55854    0.20629
  1   343     -6.55360    0.20084
  1   344     -6.53963    0.18559



Forces in eV/Ang:
  0 O    -0.00007   -0.02261    0.89433
  1 Pd    0.00018    0.00223   -0.14559
  2 Pd   -0.00002    0.03908    0.33778
  3 O    -1.44153   -0.00089   -0.73032
  4 O     1.44160   -0.00099   -0.73032
  5 O    -0.00026   -0.06511   -1.18481
  6 O     0.00040    0.00106    1.09561
  7 Pd   -0.00247   -0.02906    0.25385
  8 Pd   -0.00057    0.17684    0.70925
  9 O    -1.18808    0.00190    0.09377
 10 O     1.18828    0.00195    0.09551
 11 O     0.00389    0.04993   -0.37573
 12 O    -0.00224   -0.20739   -0.05329
 13 Pd   -0.00453    0.00790   -0.22688
 14 Pd    0.00188   -0.01884   -0.00964
 15 O    -0.00231    0.01029    0.02497
 16 O     0.00109    0.01024    0.00068
 17 O    -0.02002    0.02917   -0.05254
 18 O    -0.00959    0.00464    0.01183
 19 Pd    0.00612    0.01326    0.01342
 20 Ir    0.01874   -0.12662   -1.34184
 21 O    -0.23405    0.29973    0.32588
 22 O     0.26024    0.31220    0.34715
 23 O     0.01332   -0.00627    0.05044
 24 O     0.00018    0.00029    0.87662
 25 Pd    0.00016   -0.02475   -0.15004
 26 Pd    0.00027   -0.00225    0.34775
 27 O    -1.44858    0.01561   -0.73014
 28 O     1.44887    0.01562   -0.73000
 29 O     0.00027    0.02615   -1.19433
 30 O    -0.00051   -0.00472    1.13344
 31 Pd    0.00106   -0.00605    0.23174
 32 Pd   -0.00415   -0.08194    0.47735
 33 O    -1.19939   -0.00636    0.07491
 34 O     1.19891   -0.00672    0.07326
 35 O    -0.00034   -0.03221   -0.34984
 36 O     0.00741    0.07365    0.21139
 37 Pd    0.00439    0.05475   -0.14623
 38 Pd   -0.00071   -0.02515    0.00094
 39 O     0.03804    0.00739    0.02226
 40 O    -0.04228    0.01030    0.01189
 41 O    -0.00936   -0.08414   -0.03455
 42 O    -0.00523    0.00484    0.01907
 43 Pd   -0.02200    0.01145   -0.16589
 44 Pd   -0.04741    0.02802   -1.50365
 45 O    -0.33893    0.02307    0.66073
 46 O     0.36297    0.03406    0.67881
 47 O    -0.01382    0.03955    0.05866
 48 O    -0.00038    0.01577    0.89433
 49 Pd    0.00014    0.03709   -0.14192
 50 Pd   -0.00038   -0.03797    0.34228
 51 O    -1.45044   -0.01388   -0.73312
 52 O     1.45047   -0.01376   -0.73309
 53 O     0.00102    0.00478   -1.21524
 54 O     0.00051    0.01037    1.08722
 55 Pd   -0.00089    0.01430    0.26422
 56 Pd   -0.00209    0.00166    0.51471
 57 O    -1.19657    0.01632    0.08980
 58 O     1.19666    0.01658    0.08974
 59 O    -0.00112    0.02840   -0.36217
 60 O    -0.00528    0.07604   -0.17603
 61 Pd    0.01192   -0.00754   -0.18702
 62 Pd    0.00146    0.00759   -0.00433
 63 O     0.01700    0.01045    0.01174
 64 O    -0.02113    0.00944    0.00708
 65 O     0.01211   -0.01815   -0.00152
 66 O     0.00353    0.00630   -0.02370
 67 Pd   -0.00975   -0.06093   -0.13480
 68 Pd    0.00439    0.05529   -0.08897
 69 O    -0.12622   -0.29539    0.49607
 70 O     0.18117   -0.38925    0.49559
 71 O     0.00567    0.00035    0.04251
 72 N     0.49631   -0.80774    0.00160
 73 N    -0.29476    2.97539   -2.74209
 74 O    -0.17984   -2.08611    3.13387

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      2.385586    3.631355   25.934553    ( 0.0000,  0.0000,  0.0000)
  73 N      2.823319    3.792864   24.899074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.101319    4.298617   23.775685    ( 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  06:37:00  -2.59   +inf  -354.096601    4      1      
iter:   2  06:42:01  -3.44  -3.23  -354.094298    3      1      
iter:   3  06:47:03  -3.94  -2.99  -354.091031    3      1      
iter:   4  06:52:03  -4.21  -3.57  -354.098724    3      1      
iter:   5  06:57:05  -4.46  -3.08  -354.091179    3      1      
iter:   6  07:02:06  -4.74  -3.11  -354.087467    3      1      
iter:   7  07:07:07  -5.21  -3.85  -354.087140    3      1      
iter:   8  07:12:11  -5.48  -3.74  -354.087126    3      1      
iter:   9  07:17:16  -5.34  -3.96  -354.088144    3      1      
iter:  10  07:22:22  -5.72  -3.95  -354.087175    3      1      
iter:  11  07:27:25  -6.07  -4.14  -354.087284    2      1      
iter:  12  07:32:25  -6.10  -3.92  -354.087726    3      1      
iter:  13  07:37:27  -6.54  -4.04  -354.087352    2      1      
iter:  14  07:42:26  -6.56  -4.37  -354.087619    3      1      
iter:  15  07:47:24  -6.54  -4.13  -354.087593    2      1      
iter:  16  07:52:22  -6.83  -4.33  -354.087317    2      1      
iter:  17  07:57:20  -6.89  -4.33  -354.087326    2      1      
iter:  18  08:02:19  -7.34  -4.63  -354.087468    2      1      
iter:  19  08:07:18  -7.17  -4.37  -354.087221    2      1      
iter:  20  08:12:15  -7.27  -4.77  -354.087324    2      1      
iter:  21  08:16:58  -7.51  -4.79  -354.087299    2      1      

Converged after 21 iterations.

Dipole moment: (-53.597431, -53.638394, 0.343232) |e|*Ang

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

Kinetic:        +51.492444
Potential:     -253.797575
External:        +0.000000
XC:            -172.448927
Entropy (-ST):   -2.033604
Local:          +21.683562
--------------------------
Free energy:   -355.104101
Extrapolated:  -354.087299

Fermi level: -6.56956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.63645    0.14695
  0   342     -6.62209    0.13964
  0   343     -6.59437    0.12482
  0   344     -6.53692    0.09314

  1   341     -6.58194    0.23596
  1   342     -6.55517    0.20626
  1   343     -6.55021    0.20079
  1   344     -6.53632    0.18563



Forces in eV/Ang:
  0 O    -0.00007   -0.02260    0.89360
  1 Pd    0.00018    0.00199   -0.14579
  2 Pd   -0.00002    0.03912    0.33744
  3 O    -1.44164   -0.00106   -0.73038
  4 O     1.44171   -0.00117   -0.73039
  5 O    -0.00026   -0.06511   -1.18438
  6 O     0.00040    0.00110    1.09522
  7 Pd   -0.00247   -0.02934    0.25367
  8 Pd   -0.00057    0.17690    0.70907
  9 O    -1.18809    0.00164    0.09361
 10 O     1.18829    0.00170    0.09534
 11 O     0.00387    0.04997   -0.37589
 12 O    -0.00226   -0.20736   -0.05386
 13 Pd   -0.00453    0.00745   -0.22784
 14 Pd    0.00191   -0.01885   -0.01073
 15 O    -0.00242    0.01006    0.02453
 16 O     0.00120    0.01002    0.00024
 17 O    -0.02003    0.02837   -0.05401
 18 O    -0.00954    0.00455    0.01137
 19 Pd    0.00630    0.01331    0.01541
 20 Ir    0.01825   -0.12151   -1.33289
 21 O    -0.23355    0.29991    0.32675
 22 O     0.25967    0.31247    0.34825
 23 O     0.01370   -0.00482    0.05552
 24 O     0.00017    0.00037    0.87601
 25 Pd    0.00016   -0.02445   -0.15023
 26 Pd    0.00027   -0.00204    0.34756
 27 O    -1.44871    0.01582   -0.73018
 28 O     1.44900    0.01583   -0.73004
 29 O     0.00027    0.02617   -1.19400
 30 O    -0.00050   -0.00445    1.13246
 31 Pd    0.00106   -0.00574    0.23156
 32 Pd   -0.00415   -0.08160    0.47721
 33 O    -1.19941   -0.00605    0.07474
 34 O     1.19893   -0.00642    0.07309
 35 O    -0.00034   -0.03191   -0.35007
 36 O     0.00742    0.07404    0.21070
 37 Pd    0.00440    0.05531   -0.14717
 38 Pd   -0.00069   -0.02486   -0.00012
 39 O     0.03801    0.00761    0.02154
 40 O    -0.04224    0.01051    0.01118
 41 O    -0.00907   -0.08361   -0.03445
 42 O    -0.00516    0.00489    0.01871
 43 Pd   -0.02122    0.01142   -0.16135
 44 Pd   -0.04784    0.03406   -1.50976
 45 O    -0.33810    0.02116    0.65895
 46 O     0.36144    0.03116    0.67566
 47 O    -0.01325    0.03848    0.06414
 48 O    -0.00038    0.01568    0.89369
 49 Pd    0.00014    0.03703   -0.14200
 50 Pd   -0.00038   -0.03821    0.34205
 51 O    -1.45063   -0.01392   -0.73302
 52 O     1.45066   -0.01379   -0.73300
 53 O     0.00102    0.00476   -1.21483
 54 O     0.00051    0.01007    1.08635
 55 Pd   -0.00089    0.01427    0.26398
 56 Pd   -0.00209    0.00125    0.51453
 57 O    -1.19665    0.01629    0.08964
 58 O     1.19674    0.01655    0.08957
 59 O    -0.00112    0.02805   -0.36236
 60 O    -0.00530    0.07568   -0.17636
 61 Pd    0.01194   -0.00745   -0.18805
 62 Pd    0.00145    0.00732   -0.00543
 63 O     0.01694    0.01046    0.01121
 64 O    -0.02109    0.00946    0.00654
 65 O     0.01217   -0.01840   -0.00261
 66 O     0.00351    0.00624   -0.02420
 67 Pd   -0.00956   -0.06091   -0.13263
 68 Pd    0.00442    0.05563   -0.08488
 69 O    -0.12495   -0.29420    0.49819
 70 O     0.17981   -0.38837    0.49819
 71 O     0.00574    0.00009    0.04615
 72 N     0.41081   -0.88087    0.26591
 73 N    -0.16685    2.96538   -3.01650
 74 O    -0.13127   -2.00316    3.18775

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      2.385094    3.641564   25.929672    ( 0.0000,  0.0000,  0.0000)
  73 N      2.823081    3.790988   24.891006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102831    4.286439   23.764177    ( 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  08:27:46  -2.96   +inf  -354.083010    3      1      
iter:   2  08:32:46  -3.71  -3.31  -354.200699    3      1      
iter:   3  08:37:46  -4.15  -2.53  -354.087125    3      1      
iter:   4  08:42:46  -4.63  -3.31  -354.083274    3      1      
iter:   5  08:47:45  -4.80  -4.06  -354.083008    2      1      
iter:   6  08:52:46  -5.14  -4.20  -354.083378    2      1      
iter:   7  08:57:48  -5.76  -4.14  -354.083249    2      1      
iter:   8  09:02:50  -6.05  -4.31  -354.082974    2      1      
iter:   9  09:07:53  -6.04  -4.48  -354.083639    3      1      
iter:  10  09:12:54  -6.11  -4.15  -354.082876    2      1      
iter:  11  09:17:56  -6.74  -4.25  -354.083078    2      1      
iter:  12  09:22:58  -7.06  -4.37  -354.083043    2      1      
iter:  13  09:28:01  -7.52  -4.85  -354.083033    2      1      

Converged after 13 iterations.

Dipole moment: (-53.597448, -53.638568, 0.340831) |e|*Ang

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

Kinetic:        +51.453156
Potential:     -253.767276
External:        +0.000000
XC:            -172.434898
Entropy (-ST):   -2.033725
Local:          +21.682847
--------------------------
Free energy:   -355.099896
Extrapolated:  -354.083033

Fermi level: -6.57181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.63872    0.14695
  0   342     -6.62441    0.13967
  0   343     -6.59660    0.12481
  0   344     -6.53916    0.09313

  1   341     -6.58410    0.23585
  1   342     -6.55737    0.20620
  1   343     -6.55240    0.20072
  1   344     -6.53867    0.18573



Forces in eV/Ang:
  0 O    -0.00007   -0.02263    0.89388
  1 Pd    0.00019    0.00246   -0.14511
  2 Pd   -0.00002    0.03911    0.33807
  3 O    -1.44171   -0.00073   -0.72985
  4 O     1.44178   -0.00084   -0.72986
  5 O    -0.00026   -0.06510   -1.18400
  6 O     0.00040    0.00108    1.09475
  7 Pd   -0.00247   -0.02891    0.25362
  8 Pd   -0.00058    0.17692    0.70901
  9 O    -1.18808    0.00205    0.09366
 10 O     1.18829    0.00211    0.09539
 11 O     0.00384    0.04998   -0.37640
 12 O    -0.00224   -0.20720   -0.05427
 13 Pd   -0.00456    0.00774   -0.22861
 14 Pd    0.00194   -0.01871   -0.01156
 15 O    -0.00229    0.01032    0.02423
 16 O     0.00107    0.01028   -0.00007
 17 O    -0.02022    0.02852   -0.05379
 18 O    -0.00948    0.00488    0.01142
 19 Pd    0.00615    0.01367    0.01254
 20 Ir    0.01878   -0.12221   -1.34022
 21 O    -0.23340    0.30006    0.32405
 22 O     0.25954    0.31251    0.34535
 23 O     0.01329   -0.00702    0.05361
 24 O     0.00018    0.00019    0.87614
 25 Pd    0.00016   -0.02491   -0.14955
 26 Pd    0.00027   -0.00242    0.34798
 27 O    -1.44877    0.01547   -0.72966
 28 O     1.44906    0.01549   -0.72952
 29 O     0.00026    0.02615   -1.19355
 30 O    -0.00050   -0.00487    1.13291
 31 Pd    0.00106   -0.00616    0.23151
 32 Pd   -0.00415   -0.08211    0.47728
 33 O    -1.19939   -0.00647    0.07481
 34 O     1.19891   -0.00684    0.07316
 35 O    -0.00034   -0.03233   -0.35048
 36 O     0.00745    0.07362    0.21024
 37 Pd    0.00446    0.05504   -0.14756
 38 Pd   -0.00071   -0.02529   -0.00075
 39 O     0.03811    0.00733    0.02129
 40 O    -0.04235    0.01024    0.01094
 41 O    -0.00916   -0.08337   -0.03553
 42 O    -0.00523    0.00451    0.01807
 43 Pd   -0.02181    0.01022   -0.16760
 44 Pd   -0.04895    0.04037   -1.50869
 45 O    -0.33325    0.01847    0.64672
 46 O     0.35684    0.02779    0.66095
 47 O    -0.01356    0.04188    0.06548
 48 O    -0.00038    0.01589    0.89383
 49 Pd    0.00014    0.03703   -0.14150
 50 Pd   -0.00038   -0.03784    0.34250
 51 O    -1.45058   -0.01390   -0.73270
 52 O     1.45061   -0.01378   -0.73267
 53 O     0.00101    0.00478   -1.21437
 54 O     0.00051    0.01052    1.08676
 55 Pd   -0.00088    0.01425    0.26403
 56 Pd   -0.00210    0.00176    0.51446
 57 O    -1.19657    0.01628    0.08976
 58 O     1.19666    0.01654    0.08969
 59 O    -0.00109    0.02848   -0.36282
 60 O    -0.00528    0.07616   -0.17663
 61 Pd    0.01202   -0.00747   -0.18859
 62 Pd    0.00142    0.00764   -0.00628
 63 O     0.01703    0.01047    0.01085
 64 O    -0.02120    0.00945    0.00618
 65 O     0.01226   -0.01836   -0.00523
 66 O     0.00335    0.00630   -0.02438
 67 Pd   -0.00971   -0.06035   -0.13254
 68 Pd    0.00449    0.05517   -0.08463
 69 O    -0.12522   -0.29341    0.49961
 70 O     0.18021   -0.38749    0.49952
 71 O     0.00574   -0.00073    0.04657
 72 N     0.50672   -0.90575    0.12108
 73 N    -0.17124    2.97043   -2.82800
 74 O    -0.13423   -1.94889    3.17225

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      2.383497    3.653633   25.927922    ( 0.0000,  0.0000,  0.0000)
  73 N      2.824276    3.786926   24.878193    ( 0.0000,  0.0000,  0.0000)
  74 O      3.106363    4.274643   23.749921    ( 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  10:25:34  -2.73   +inf  -354.117462    4      1      
iter:   2  10:30:35  -3.02  -2.70  -355.973153    4      1      
iter:   3  10:35:37  -3.39  -1.93  -354.109382    3      1      
iter:   4  10:40:39  -4.02  -2.84  -354.081329    3      1      
iter:   5  10:45:42  -4.41  -3.33  -354.075290    3      1      
iter:   6  10:50:45  -4.74  -3.51  -354.075745    3      1      
iter:   7  10:55:48  -4.85  -3.37  -354.072332    3      1      
iter:   8  11:00:51  -5.19  -3.58  -354.072237    2      1      
iter:   9  11:05:55  -4.96  -3.55  -354.070186    3      1      
iter:  10  11:10:59  -4.99  -3.93  -354.069094    3      1      
iter:  11  11:16:02  -5.26  -3.99  -354.069272    3      1      
iter:  12  11:21:04  -5.93  -3.97  -354.070980    3      1      
iter:  13  11:26:05  -5.64  -3.62  -354.069014    3      1      
iter:  14  11:31:08  -5.81  -3.88  -354.069206    2      1      
iter:  15  11:36:14  -6.09  -4.28  -354.069162    3      1      
iter:  16  11:41:19  -6.49  -4.12  -354.069127    2      1      
iter:  17  11:46:21  -6.57  -4.37  -354.069427    2      1      
iter:  18  11:51:25  -6.85  -4.54  -354.069343    2      1      
iter:  19  11:56:23  -7.16  -4.71  -354.069405    2      1      
iter:  20  12:01:22  -7.21  -4.58  -354.069287    2      1      
iter:  21  12:06:17  -7.56  -4.69  -354.069313    2      1      

Converged after 21 iterations.

Dipole moment: (-53.596587, -53.637202, 0.337057) |e|*Ang

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

Kinetic:        +50.430196
Potential:     -252.959733
External:        +0.000000
XC:            -172.203406
Entropy (-ST):   -2.033606
Local:          +21.680434
--------------------------
Free energy:   -355.086116
Extrapolated:  -354.069313

Fermi level: -6.57471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.64164    0.14697
  0   342     -6.62727    0.13966
  0   343     -6.59948    0.12480
  0   344     -6.54199    0.09309

  1   341     -6.58704    0.23591
  1   342     -6.56033    0.20627
  1   343     -6.55537    0.20080
  1   344     -6.54156    0.18572



Forces in eV/Ang:
  0 O    -0.00007   -0.02264    0.89452
  1 Pd    0.00019    0.00206   -0.14482
  2 Pd   -0.00002    0.03912    0.33877
  3 O    -1.44165   -0.00103   -0.72961
  4 O     1.44172   -0.00113   -0.72962
  5 O    -0.00026   -0.06514   -1.18436
  6 O     0.00040    0.00106    1.09616
  7 Pd   -0.00247   -0.02932    0.25426
  8 Pd   -0.00059    0.17696    0.70952
  9 O    -1.18805    0.00169    0.09386
 10 O     1.18826    0.00175    0.09560
 11 O     0.00386    0.04996   -0.37616
 12 O    -0.00226   -0.20706   -0.05375
 13 Pd   -0.00456    0.00759   -0.22725
 14 Pd    0.00191   -0.01867   -0.01005
 15 O    -0.00222    0.01010    0.02491
 16 O     0.00101    0.01005    0.00061
 17 O    -0.02008    0.02787   -0.05117
 18 O    -0.00963    0.00479    0.01122
 19 Pd    0.00614    0.01326    0.00967
 20 Ir    0.01875   -0.11705   -1.33736
 21 O    -0.23352    0.29928    0.32148
 22 O     0.25979    0.31167    0.34282
 23 O     0.01333   -0.00632    0.05138
 24 O     0.00018    0.00036    0.87692
 25 Pd    0.00016   -0.02447   -0.14927
 26 Pd    0.00026   -0.00209    0.34887
 27 O    -1.44873    0.01578   -0.72941
 28 O     1.44901    0.01580   -0.72927
 29 O     0.00026    0.02617   -1.19411
 30 O    -0.00051   -0.00456    1.13354
 31 Pd    0.00106   -0.00575    0.23214
 32 Pd   -0.00415   -0.08165    0.47781
 33 O    -1.19938   -0.00610    0.07497
 34 O     1.19889   -0.00646    0.07331
 35 O    -0.00034   -0.03199   -0.35025
 36 O     0.00743    0.07368    0.21038
 37 Pd    0.00456    0.05495   -0.14559
 38 Pd   -0.00074   -0.02492    0.00057
 39 O     0.03815    0.00755    0.02207
 40 O    -0.04240    0.01048    0.01172
 41 O    -0.00888   -0.08197   -0.03064
 42 O    -0.00534    0.00455    0.01814
 43 Pd   -0.02163    0.01003   -0.16823
 44 Pd   -0.05052    0.03409   -1.51496
 45 O    -0.33453    0.01782    0.64541
 46 O     0.35779    0.02675    0.65913
 47 O    -0.01319    0.04014    0.06349
 48 O    -0.00038    0.01573    0.89460
 49 Pd    0.00014    0.03700   -0.14104
 50 Pd   -0.00038   -0.03817    0.34336
 51 O    -1.45064   -0.01391   -0.73229
 52 O     1.45067   -0.01379   -0.73226
 53 O     0.00101    0.00477   -1.21471
 54 O     0.00051    0.01020    1.08744
 55 Pd   -0.00088    0.01426    0.26461
 56 Pd   -0.00210    0.00131    0.51483
 57 O    -1.19661    0.01628    0.08991
 58 O     1.19670    0.01654    0.08983
 59 O    -0.00111    0.02816   -0.36260
 60 O    -0.00531    0.07571   -0.17577
 61 Pd    0.01207   -0.00722   -0.18680
 62 Pd    0.00145    0.00720   -0.00505
 63 O     0.01707    0.01047    0.01165
 64 O    -0.02125    0.00944    0.00698
 65 O     0.01219   -0.01841   -0.00279
 66 O     0.00346    0.00636   -0.02441
 67 Pd   -0.00985   -0.05937   -0.13882
 68 Pd    0.00457    0.05549   -0.09146
 69 O    -0.12498   -0.29258    0.49262
 70 O     0.18012   -0.38649    0.49226
 71 O     0.00562   -0.00004    0.04271
 72 N     0.77045   -0.72664   -0.76171
 73 N    -0.55382    2.79755   -1.98643
 74 O    -0.17186   -1.98699    3.16937

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      2.384149    3.654780   25.925376    ( 0.0000,  0.0000,  0.0000)
  73 N      2.822627    3.785547   24.879697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.107652    4.275742   23.750656    ( 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  12:17:07  -4.03   +inf  -354.080850    4      1      
iter:   2  12:22:11  -4.00  -3.08  -354.205209    3      1      
iter:   3  12:27:17  -4.16  -2.45  -354.103011    3      1      
iter:   4  12:32:21  -4.60  -2.76  -354.067126    3      1      
iter:   5  12:37:24  -5.22  -3.70  -354.064348    3      1      
iter:   6  12:42:27  -5.30  -3.53  -354.063242    3      1      
iter:   7  12:47:32  -5.50  -3.91  -354.063863    3      1      
iter:   8  12:52:36  -5.90  -4.12  -354.063577    3      1      
iter:   9  12:57:40  -6.13  -3.95  -354.063783    3      1      
iter:  10  13:02:41  -6.29  -4.05  -354.063979    2      1      
iter:  11  13:07:42  -6.05  -4.05  -354.063649    3      1      
iter:  12  13:12:45  -5.85  -4.42  -354.063738    3      1      
iter:  13  13:17:47  -6.09  -4.48  -354.063840    2      1      
iter:  14  13:22:46  -6.79  -4.40  -354.063519    2      1      
iter:  15  13:27:39  -6.84  -4.33  -354.063786    2      1      
iter:  16  13:32:34  -7.00  -4.39  -354.063793    2      1      
iter:  17  13:37:29  -7.09  -4.47  -354.063729    2      1      
iter:  18  13:42:20  -7.04  -4.45  -354.063782    2      1      
iter:  19  13:47:05  -7.24  -4.49  -354.063733    2      1      
iter:  20  13:51:49  -6.93  -4.60  -354.063349    2      1      
iter:  21  13:56:33  -6.81  -4.21  -354.063748    2      1      
iter:  22  14:01:17  -7.57  -4.59  -354.063687    2      1      

Converged after 22 iterations.

Dipole moment: (-53.597919, -53.639313, 0.342249) |e|*Ang

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

Kinetic:        +50.852719
Potential:     -253.283577
External:        +0.000000
XC:            -172.300556
Entropy (-ST):   -2.033524
Local:          +21.684488
--------------------------
Free energy:   -355.080449
Extrapolated:  -354.063687

Fermi level: -6.57057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.63747    0.14695
  0   342     -6.62308    0.13963
  0   343     -6.59541    0.12484
  0   344     -6.53807    0.09321

  1   341     -6.58307    0.23610
  1   342     -6.55616    0.20624
  1   343     -6.55118    0.20075
  1   344     -6.53727    0.18557



Forces in eV/Ang:
  0 O    -0.00007   -0.02263    0.89394
  1 Pd    0.00019    0.00203   -0.14611
  2 Pd   -0.00002    0.03911    0.33753
  3 O    -1.44183   -0.00104   -0.73026
  4 O     1.44190   -0.00115   -0.73026
  5 O    -0.00026   -0.06512   -1.18444
  6 O     0.00040    0.00109    1.09327
  7 Pd   -0.00247   -0.02931    0.25282
  8 Pd   -0.00059    0.17692    0.70835
  9 O    -1.18807    0.00167    0.09338
 10 O     1.18827    0.00172    0.09512
 11 O     0.00387    0.04996   -0.37601
 12 O    -0.00227   -0.20726   -0.05388
 13 Pd   -0.00456    0.00753   -0.22725
 14 Pd    0.00192   -0.01876   -0.01032
 15 O    -0.00231    0.01005    0.02476
 16 O     0.00110    0.01001    0.00045
 17 O    -0.02017    0.02759   -0.05227
 18 O    -0.00962    0.00476    0.01185
 19 Pd    0.00620    0.01334    0.01346
 20 Ir    0.01881   -0.11608   -1.33577
 21 O    -0.23356    0.29949    0.32513
 22 O     0.25972    0.31195    0.34654
 23 O     0.01358   -0.00597    0.05384
 24 O     0.00018    0.00038    0.87636
 25 Pd    0.00016   -0.02444   -0.15055
 26 Pd    0.00027   -0.00207    0.34761
 27 O    -1.44889    0.01579   -0.73006
 28 O     1.44918    0.01581   -0.72992
 29 O     0.00027    0.02616   -1.19427
 30 O    -0.00051   -0.00449    1.13057
 31 Pd    0.00106   -0.00578    0.23068
 32 Pd   -0.00416   -0.08160    0.47684
 33 O    -1.19937   -0.00608    0.07448
 34 O     1.19889   -0.00645    0.07282
 35 O    -0.00035   -0.03192   -0.35017
 36 O     0.00743    0.07428    0.21014
 37 Pd    0.00456    0.05481   -0.14609
 38 Pd   -0.00071   -0.02498    0.00041
 39 O     0.03807    0.00762    0.02171
 40 O    -0.04232    0.01051    0.01138
 41 O    -0.00889   -0.08171   -0.03194
 42 O    -0.00529    0.00464    0.01898
 43 Pd   -0.02165    0.01078   -0.16482
 44 Pd   -0.05093    0.03389   -1.52285
 45 O    -0.33412    0.01757    0.64800
 46 O     0.35726    0.02637    0.66177
 47 O    -0.01329    0.04027    0.06406
 48 O    -0.00038    0.01571    0.89405
 49 Pd    0.00014    0.03699   -0.14234
 50 Pd   -0.00038   -0.03818    0.34210
 51 O    -1.45081   -0.01390   -0.73290
 52 O     1.45084   -0.01378   -0.73288
 53 O     0.00101    0.00475   -1.21487
 54 O     0.00051    0.01010    1.08447
 55 Pd   -0.00088    0.01428    0.26319
 56 Pd   -0.00210    0.00129    0.51375
 57 O    -1.19660    0.01629    0.08938
 58 O     1.19668    0.01655    0.08932
 59 O    -0.00112    0.02807   -0.36247
 60 O    -0.00529    0.07532   -0.17625
 61 Pd    0.01210   -0.00707   -0.18734
 62 Pd    0.00144    0.00735   -0.00512
 63 O     0.01697    0.01045    0.01134
 64 O    -0.02115    0.00944    0.00667
 65 O     0.01222   -0.01846   -0.00266
 66 O     0.00346    0.00625   -0.02365
 67 Pd   -0.00978   -0.06032   -0.13450
 68 Pd    0.00453    0.05561   -0.08744
 69 O    -0.12463   -0.29272    0.49761
 70 O     0.17978   -0.38671    0.49719
 71 O     0.00569   -0.00038    0.04534
 72 N     0.57506   -0.78515   -0.28612
 73 N    -0.33178    2.91070   -2.50276
 74 O    -0.19725   -2.01765    3.23443

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      2.382290    3.661254   25.921949    ( 0.0000,  0.0000,  0.0000)
  73 N      2.819839    3.779743   24.878560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.112034    4.278556   23.749860    ( 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  14:12:08  -3.38   +inf  -354.049206    3      1      
iter:   2  14:17:11  -3.64  -2.99  -354.499287    3      1      
iter:   3  14:22:15  -3.93  -2.19  -354.046434    3      1      
iter:   4  14:27:17  -4.42  -3.23  -354.036139    3      1      
iter:   5  14:32:18  -4.69  -3.44  -354.035039    3      1      
iter:   6  14:37:19  -4.85  -3.63  -354.034807    3      1      
iter:   7  14:42:22  -5.63  -3.85  -354.034875    2      1      
iter:   8  14:47:26  -5.95  -4.11  -354.034991    3      1      
iter:   9  14:52:30  -5.81  -4.12  -354.034939    2      1      
iter:  10  14:57:33  -5.61  -4.02  -354.034614    3      1      
iter:  11  15:02:35  -6.00  -4.36  -354.035157    2      1      
iter:  12  15:07:37  -6.57  -4.21  -354.034840    2      1      
iter:  13  15:12:37  -6.88  -4.73  -354.034900    2      1      
iter:  14  15:17:40  -7.08  -4.56  -354.034884    2      1      
iter:  15  15:22:47  -7.19  -4.65  -354.034846    2      1      
iter:  16  15:27:49  -7.41  -4.85  -354.034795    2      1      

Converged after 16 iterations.

Dipole moment: (-53.600411, -53.643446, 0.351146) |e|*Ang

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

Kinetic:        +51.149800
Potential:     -253.521327
External:        +0.000000
XC:            -172.330401
Entropy (-ST):   -2.033720
Local:          +21.683993
--------------------------
Free energy:   -355.051655
Extrapolated:  -354.034795

Fermi level: -6.56262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.62964    0.14701
  0   342     -6.61519    0.13966
  0   343     -6.58739    0.12480
  0   344     -6.52991    0.09310

  1   341     -6.57489    0.23584
  1   342     -6.54826    0.20629
  1   343     -6.54324    0.20075
  1   344     -6.52951    0.18576



Forces in eV/Ang:
  0 O    -0.00007   -0.02264    0.89422
  1 Pd    0.00019    0.00195   -0.14471
  2 Pd   -0.00003    0.03911    0.33899
  3 O    -1.44164   -0.00112   -0.73014
  4 O     1.44171   -0.00122   -0.73015
  5 O    -0.00027   -0.06514   -1.18423
  6 O     0.00040    0.00104    1.09665
  7 Pd   -0.00248   -0.02939    0.25403
  8 Pd   -0.00059    0.17689    0.70962
  9 O    -1.18812    0.00159    0.09376
 10 O     1.18832    0.00164    0.09549
 11 O     0.00386    0.04995   -0.37587
 12 O    -0.00222   -0.20685   -0.05367
 13 Pd   -0.00460    0.00729   -0.22735
 14 Pd    0.00194   -0.01862   -0.01087
 15 O    -0.00209    0.01002    0.02479
 16 O     0.00091    0.00997    0.00050
 17 O    -0.02021    0.02734   -0.05340
 18 O    -0.00960    0.00492    0.01202
 19 Pd    0.00618    0.01302    0.01058
 20 Ir    0.01900   -0.11224   -1.33691
 21 O    -0.23292    0.29902    0.32386
 22 O     0.25910    0.31149    0.34499
 23 O     0.01382   -0.00663    0.05273
 24 O     0.00018    0.00044    0.87668
 25 Pd    0.00016   -0.02435   -0.14919
 26 Pd    0.00027   -0.00198    0.34915
 27 O    -1.44871    0.01586   -0.72995
 28 O     1.44900    0.01588   -0.72981
 29 O     0.00026    0.02618   -1.19418
 30 O    -0.00051   -0.00437    1.13378
 31 Pd    0.00106   -0.00569    0.23196
 32 Pd   -0.00416   -0.08146    0.47833
 33 O    -1.19937   -0.00609    0.07490
 34 O     1.19889   -0.00645    0.07325
 35 O    -0.00034   -0.03182   -0.34994
 36 O     0.00748    0.07371    0.21029
 37 Pd    0.00465    0.05475   -0.14652
 38 Pd   -0.00073   -0.02493   -0.00045
 39 O     0.03813    0.00761    0.02171
 40 O    -0.04240    0.01052    0.01139
 41 O    -0.00886   -0.08085   -0.03433
 42 O    -0.00538    0.00427    0.01895
 43 Pd   -0.02136    0.01112   -0.16735
 44 Pd   -0.05482    0.02618   -1.51980
 45 O    -0.33383    0.01683    0.64395
 46 O     0.35694    0.02581    0.65918
 47 O    -0.01282    0.04031    0.06175
 48 O    -0.00038    0.01566    0.89438
 49 Pd    0.00014    0.03698   -0.14091
 50 Pd   -0.00038   -0.03827    0.34367
 51 O    -1.45064   -0.01391   -0.73275
 52 O     1.45066   -0.01378   -0.73272
 53 O     0.00100    0.00475   -1.21463
 54 O     0.00051    0.01004    1.08769
 55 Pd   -0.00088    0.01428    0.26440
 56 Pd   -0.00211    0.00118    0.51487
 57 O    -1.19661    0.01637    0.08983
 58 O     1.19670    0.01663    0.08976
 59 O    -0.00110    0.02798   -0.36245
 60 O    -0.00527    0.07532   -0.17558
 61 Pd    0.01218   -0.00680   -0.18776
 62 Pd    0.00143    0.00715   -0.00572
 63 O     0.01700    0.01049    0.01121
 64 O    -0.02119    0.00947    0.00654
 65 O     0.01218   -0.01842   -0.00483
 66 O     0.00341    0.00650   -0.02352
 67 Pd   -0.00949   -0.06017   -0.13702
 68 Pd    0.00449    0.05537   -0.09113
 69 O    -0.12430   -0.29220    0.49618
 70 O     0.17955   -0.38621    0.49552
 71 O     0.00570    0.00030    0.04379
 72 N     0.41810   -0.85907    0.11014
 73 N    -0.11926    3.09757   -2.98617
 74 O    -0.24759   -2.12923    3.34714

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      2.376948    3.681642   25.911952    ( 0.0000,  0.0000,  0.0000)
  73 N      2.814617    3.767447   24.870983    ( 0.0000,  0.0000,  0.0000)
  74 O      3.121718    4.276289   23.740022    ( 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  -2.58   +inf  -353.980113    3      1      
iter:   2  16:03:59  -3.31  -3.21  -354.063871    3      1      
iter:   3  16:09:03  -3.75  -2.55  -353.977887    3      1      
iter:   4  16:14:07  -3.76  -2.96  -353.983806    3      1      
iter:   5  16:19:08  -3.97  -3.00  -353.964733    3      1      
iter:   6  16:24:09  -4.69  -3.55  -353.964180    3      1      
iter:   7  16:29:11  -5.13  -3.78  -353.964763    2      1      
iter:   8  16:34:13  -5.07  -3.91  -353.964142    3      1      
iter:   9  16:39:17  -4.95  -3.89  -353.963894    2      1      
iter:  10  16:44:21  -5.17  -3.56  -353.963536    2      1      
iter:  11  16:49:23  -5.76  -4.22  -353.963723    2      1      
iter:  12  16:54:24  -6.40  -4.47  -353.963462    2      1      
iter:  13  16:59:25  -6.75  -4.38  -353.963876    2      1      
iter:  14  17:04:24  -7.09  -4.37  -353.963671    2      1      
iter:  15  17:09:23  -7.18  -4.74  -353.963659    2      1      
iter:  16  17:14:22  -7.34  -4.51  -353.963671    2      1      
iter:  17  17:19:23  -7.23  -4.39  -353.963794    2      1      
iter:  18  17:24:26  -7.33  -4.71  -353.963660    2      1      
iter:  19  17:29:29  -7.77  -4.84  -353.963762    2      1      

Converged after 19 iterations.

Dipole moment: (-53.605811, -53.651383, 0.369658) |e|*Ang

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

Kinetic:        +51.438824
Potential:     -253.744266
External:        +0.000000
XC:            -172.325717
Entropy (-ST):   -2.033594
Local:          +21.684194
--------------------------
Free energy:   -354.980559
Extrapolated:  -353.963762

Fermi level: -6.54696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.61405    0.14704
  0   342     -6.59957    0.13968
  0   343     -6.57173    0.12480
  0   344     -6.51427    0.09311

  1   341     -6.55936    0.23598
  1   342     -6.53271    0.20641
  1   343     -6.52764    0.20082
  1   344     -6.51379    0.18570



Forces in eV/Ang:
  0 O    -0.00007   -0.02266    0.89448
  1 Pd    0.00020    0.00228   -0.14427
  2 Pd   -0.00003    0.03908    0.33970
  3 O    -1.44154   -0.00086   -0.72955
  4 O     1.44161   -0.00096   -0.72957
  5 O    -0.00027   -0.06513   -1.18460
  6 O     0.00041    0.00111    1.09605
  7 Pd   -0.00248   -0.02909    0.25396
  8 Pd   -0.00060    0.17691    0.70937
  9 O    -1.18812    0.00184    0.09386
 10 O     1.18833    0.00190    0.09559
 11 O     0.00387    0.04995   -0.37551
 12 O    -0.00223   -0.20673   -0.05342
 13 Pd   -0.00461    0.00796   -0.22607
 14 Pd    0.00189   -0.01865   -0.00999
 15 O    -0.00233    0.01027    0.02512
 16 O     0.00115    0.01024    0.00082
 17 O    -0.02032    0.02611   -0.05108
 18 O    -0.00976    0.00486    0.01169
 19 Pd    0.00620    0.01294    0.00917
 20 Ir    0.01995   -0.10477   -1.33922
 21 O    -0.23351    0.29877    0.32332
 22 O     0.25967    0.31122    0.34473
 23 O     0.01420   -0.00703    0.05364
 24 O     0.00018    0.00029    0.87680
 25 Pd    0.00016   -0.02461   -0.14874
 26 Pd    0.00027   -0.00228    0.34970
 27 O    -1.44859    0.01559   -0.72937
 28 O     1.44887    0.01561   -0.72923
 29 O     0.00027    0.02612   -1.19472
 30 O    -0.00051   -0.00470    1.13377
 31 Pd    0.00108   -0.00606    0.23187
 32 Pd   -0.00417   -0.08183    0.47833
 33 O    -1.19939   -0.00638    0.07493
 34 O     1.19890   -0.00673    0.07327
 35 O    -0.00035   -0.03214   -0.34971
 36 O     0.00747    0.07360    0.20993
 37 Pd    0.00490    0.05454   -0.14457
 38 Pd   -0.00080   -0.02530    0.00090
 39 O     0.03805    0.00736    0.02202
 40 O    -0.04236    0.01024    0.01172
 41 O    -0.00850   -0.07880   -0.03074
 42 O    -0.00566    0.00447    0.01893
 43 Pd   -0.02235    0.01234   -0.16774
 44 Pd   -0.05900    0.01754   -1.50903
 45 O    -0.33287    0.01494    0.63730
 46 O     0.35609    0.02293    0.65156
 47 O    -0.01379    0.04107    0.06014
 48 O    -0.00038    0.01584    0.89445
 49 Pd    0.00014    0.03690   -0.14068
 50 Pd   -0.00038   -0.03797    0.34415
 51 O    -1.45045   -0.01390   -0.73237
 52 O     1.45048   -0.01377   -0.73234
 53 O     0.00100    0.00481   -1.21490
 54 O     0.00051    0.01030    1.08775
 55 Pd   -0.00087    0.01438    0.26443
 56 Pd   -0.00212    0.00151    0.51467
 57 O    -1.19657    0.01636    0.08979
 58 O     1.19665    0.01662    0.08972
 59 O    -0.00113    0.02830   -0.36199
 60 O    -0.00529    0.07514   -0.17552
 61 Pd    0.01242   -0.00735   -0.18604
 62 Pd    0.00143    0.00748   -0.00495
 63 O     0.01691    0.01050    0.01163
 64 O    -0.02112    0.00949    0.00697
 65 O     0.01213   -0.01788   -0.00256
 66 O     0.00348    0.00632   -0.02379
 67 Pd   -0.00983   -0.06145   -0.13712
 68 Pd    0.00456    0.05431   -0.09178
 69 O    -0.12440   -0.29246    0.49446
 70 O     0.18023   -0.38557    0.49273
 71 O     0.00562    0.00039    0.04382
 72 N     0.18078   -1.10703    0.58544
 73 N     0.23664    3.46601   -3.71684
 74 O    -0.33281   -2.31815    3.53949

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      2.368715    3.696399   25.904977    ( 0.0000,  0.0000,  0.0000)
  73 N      2.811334    3.758910   24.865890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.130000    4.278893   23.733293    ( 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  18:10:58  -2.82   +inf  -354.000904    3      1      
iter:   2  18:16:01  -2.70  -2.51  -358.793500    3      1      
iter:   3  18:21:01  -3.17  -1.75  -353.960585    3      1      
iter:   4  18:26:02  -3.65  -2.73  -353.903649    3      1      
iter:   5  18:31:03  -4.07  -3.32  -353.902289    3      1      
iter:   6  18:36:02  -4.37  -3.12  -353.897576    3      1      
iter:   7  18:41:01  -4.90  -3.62  -353.897655    2      1      
iter:   8  18:46:03  -5.33  -3.58  -353.896606    2      1      
iter:   9  18:51:04  -5.39  -3.96  -353.895767    3      1      
iter:  10  18:56:04  -5.64  -4.00  -353.898145    3      1      
iter:  11  19:01:07  -5.44  -3.52  -353.895184    3      1      
iter:  12  19:06:13  -5.91  -3.97  -353.896364    3      1      
iter:  13  19:11:19  -5.56  -3.75  -353.895370    2      1      
iter:  14  19:16:22  -5.86  -4.14  -353.895410    2      1      
iter:  15  19:21:25  -6.31  -4.09  -353.895353    2      1      
iter:  16  19:26:28  -6.09  -4.11  -353.899142    2      1      
iter:  17  19:31:31  -6.03  -3.41  -353.895458    2      1      
iter:  18  19:36:35  -6.54  -4.34  -353.895849    2      1      
iter:  19  19:41:33  -6.79  -4.20  -353.895569    2      1      
iter:  20  19:46:31  -7.08  -4.62  -353.895666    2      1      
iter:  21  19:51:31  -7.03  -4.86  -353.895685    2      1      
iter:  22  19:56:28  -7.39  -5.01  -353.895798    2      1      
iter:  23  20:01:26  -7.52  -4.72  -353.895557    2      1      

Converged after 23 iterations.

Dipole moment: (-53.609799, -53.657124, 0.383621) |e|*Ang

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

Kinetic:        +51.239551
Potential:     -253.580095
External:        +0.000000
XC:            -172.220309
Entropy (-ST):   -2.034165
Local:          +21.682378
--------------------------
Free energy:   -354.912639
Extrapolated:  -353.895557

Fermi level: -6.53593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.60320    0.14714
  0   342     -6.58854    0.13968
  0   343     -6.56073    0.12482
  0   344     -6.50344    0.09322

  1   341     -6.54824    0.23588
  1   342     -6.52158    0.20631
  1   343     -6.51639    0.20058
  1   344     -6.50278    0.18572



Forces in eV/Ang:
  0 O    -0.00007   -0.02268    0.89448
  1 Pd    0.00021    0.00215   -0.14398
  2 Pd   -0.00003    0.03911    0.34083
  3 O    -1.44219   -0.00100   -0.72933
  4 O     1.44226   -0.00110   -0.72934
  5 O    -0.00027   -0.06511   -1.18366
  6 O     0.00041    0.00109    1.09203
  7 Pd   -0.00248   -0.02924    0.25208
  8 Pd   -0.00061    0.17690    0.70782
  9 O    -1.18822    0.00174    0.09359
 10 O     1.18843    0.00180    0.09532
 11 O     0.00381    0.04998   -0.37667
 12 O    -0.00226   -0.20714   -0.05404
 13 Pd   -0.00466    0.00767   -0.22858
 14 Pd    0.00198   -0.01867   -0.01242
 15 O    -0.00226    0.01011    0.02446
 16 O     0.00107    0.01009    0.00014
 17 O    -0.02082    0.02605   -0.05456
 18 O    -0.00937    0.00511    0.01238
 19 Pd    0.00617    0.01340    0.00509
 20 Ir    0.02097   -0.10094   -1.33755
 21 O    -0.23197    0.29918    0.31911
 22 O     0.25813    0.31176    0.34063
 23 O     0.01450   -0.00755    0.05438
 24 O     0.00018    0.00039    0.87693
 25 Pd    0.00017   -0.02441   -0.14843
 26 Pd    0.00026   -0.00213    0.35094
 27 O    -1.44925    0.01575   -0.72914
 28 O     1.44954    0.01576   -0.72900
 29 O     0.00026    0.02615   -1.19367
 30 O    -0.00051   -0.00458    1.12936
 31 Pd    0.00108   -0.00585    0.22995
 32 Pd   -0.00416   -0.08153    0.47688
 33 O    -1.19945   -0.00617    0.07468
 34 O     1.19896   -0.00653    0.07301
 35 O    -0.00036   -0.03199   -0.35073
 36 O     0.00748    0.07447    0.20907
 37 Pd    0.00494    0.05555   -0.14686
 38 Pd   -0.00073   -0.02522   -0.00166
 39 O     0.03807    0.00754    0.02105
 40 O    -0.04237    0.01037    0.01078
 41 O    -0.00838   -0.07583   -0.03908
 42 O    -0.00544    0.00396    0.01923
 43 Pd   -0.02243    0.01182   -0.17066
 44 Pd   -0.06406    0.00846   -1.50248
 45 O    -0.33013    0.01098    0.62649
 46 O     0.35337    0.01986    0.64329
 47 O    -0.01244    0.04159    0.06052
 48 O    -0.00038    0.01577    0.89459
 49 Pd    0.00014    0.03683   -0.14023
 50 Pd   -0.00038   -0.03812    0.34537
 51 O    -1.45114   -0.01391   -0.73199
 52 O     1.45117   -0.01379   -0.73197
 53 O     0.00099    0.00472   -1.21381
 54 O     0.00052    0.01021    1.08336
 55 Pd   -0.00086    0.01432    0.26251
 56 Pd   -0.00213    0.00130    0.51304
 57 O    -1.19663    0.01628    0.08958
 58 O     1.19671    0.01653    0.08951
 59 O    -0.00107    0.02812   -0.36313
 60 O    -0.00526    0.07495   -0.17578
 61 Pd    0.01256   -0.00803   -0.18829
 62 Pd    0.00136    0.00747   -0.00751
 63 O     0.01683    0.01048    0.01098
 64 O    -0.02110    0.00949    0.00626
 65 O     0.01259   -0.01927   -0.00898
 66 O     0.00305    0.00656   -0.02323
 67 Pd   -0.00928   -0.06128   -0.13851
 68 Pd    0.00460    0.05443   -0.09525
 69 O    -0.12272   -0.29006    0.49610
 70 O     0.17858   -0.38396    0.49501
 71 O     0.00573    0.00051    0.04405
 72 N     0.06374   -1.18092    0.75743
 73 N     0.39641    3.70966   -3.99237
 74 O    -0.40707   -2.46454    3.66457

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              
               OIr O     O         
       Pd   O     O Pd             
           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      2.358394    3.709237   25.899399    ( 0.0000,  0.0000,  0.0000)
  73 N      2.808908    3.753870   24.862441    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137155    4.283031   23.727641    ( 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  20:32:36  -2.96   +inf  -353.955680    3      1      
iter:   2  20:37:38  -2.73  -2.50  -358.768050    3      1      
iter:   3  20:42:39  -3.14  -1.73  -353.872752    4      1      
iter:   4  20:47:41  -3.55  -2.75  -353.851148    3      1      
iter:   5  20:52:45  -4.15  -3.18  -353.839240    3      1      
iter:   6  20:57:48  -4.50  -3.42  -353.838228    3      1      
iter:   7  21:02:50  -4.77  -3.55  -353.837952    3      1      
iter:   8  21:07:52  -5.06  -3.60  -353.836558    3      1      
iter:   9  21:12:55  -5.22  -3.85  -353.835853    3      1      
iter:  10  21:17:58  -5.73  -3.50  -353.836718    2      1      
iter:  11  21:22:59  -5.54  -3.67  -353.835472    3      1      
iter:  12  21:28:00  -5.43  -4.24  -353.834846    3      1      
iter:  13  21:33:01  -6.39  -4.08  -353.835467    2      1      
iter:  14  21:38:05  -6.26  -4.19  -353.835039    2      1      
iter:  15  21:43:11  -6.56  -4.22  -353.834978    2      1      
iter:  16  21:48:14  -6.86  -4.02  -353.835214    2      1      
iter:  17  21:53:16  -6.76  -4.16  -353.835084    2      1      
iter:  18  21:58:15  -6.72  -4.48  -353.835064    2      1      
iter:  19  22:03:14  -6.68  -4.53  -353.835487    2      1      
iter:  20  22:08:14  -6.92  -4.43  -353.835124    2      1      
iter:  21  22:13:13  -7.57  -4.80  -353.835171    2      1      

Converged after 21 iterations.

Dipole moment: (-53.613172, -53.661328, 0.393159) |e|*Ang

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

Kinetic:        +50.836441
Potential:     -253.260712
External:        +0.000000
XC:            -172.075276
Entropy (-ST):   -2.034078
Local:          +21.681414
--------------------------
Free energy:   -354.852210
Extrapolated:  -353.835171

Fermi level: -6.52772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.59512    0.14720
  0   342     -6.58030    0.13966
  0   343     -6.55248    0.12479
  0   344     -6.49519    0.09319

  1   341     -6.54014    0.23600
  1   342     -6.51353    0.20648
  1   343     -6.50831    0.20072
  1   344     -6.49449    0.18563



Forces in eV/Ang:
  0 O    -0.00007   -0.02272    0.89470
  1 Pd    0.00022    0.00188   -0.14382
  2 Pd   -0.00003    0.03908    0.34019
  3 O    -1.44199   -0.00120   -0.72957
  4 O     1.44206   -0.00130   -0.72958
  5 O    -0.00027   -0.06514   -1.18412
  6 O     0.00041    0.00105    1.09383
  7 Pd   -0.00248   -0.02948    0.25257
  8 Pd   -0.00062    0.17685    0.70800
  9 O    -1.18811    0.00147    0.09319
 10 O     1.18832    0.00153    0.09492
 11 O     0.00385    0.04994   -0.37619
 12 O    -0.00226   -0.20712   -0.05368
 13 Pd   -0.00468    0.00777   -0.22661
 14 Pd    0.00194   -0.01864   -0.01040
 15 O    -0.00223    0.00989    0.02479
 16 O     0.00106    0.00986    0.00046
 17 O    -0.02061    0.02542   -0.05174
 18 O    -0.00965    0.00521    0.01213
 19 Pd    0.00618    0.01286    0.00453
 20 Ir    0.02181   -0.09654   -1.33954
 21 O    -0.23283    0.29830    0.31944
 22 O     0.25903    0.31086    0.34088
 23 O     0.01463   -0.00811    0.05275
 24 O     0.00019    0.00049    0.87721
 25 Pd    0.00017   -0.02413   -0.14828
 26 Pd    0.00026   -0.00191    0.35042
 27 O    -1.44905    0.01590   -0.72939
 28 O     1.44933    0.01592   -0.72924
 29 O     0.00027    0.02616   -1.19449
 30 O    -0.00051   -0.00435    1.13075
 31 Pd    0.00109   -0.00565    0.23041
 32 Pd   -0.00416   -0.08126    0.47709
 33 O    -1.19934   -0.00593    0.07427
 34 O     1.19884   -0.00629    0.07260
 35 O    -0.00036   -0.03180   -0.35031
 36 O     0.00746    0.07460    0.20882
 37 Pd    0.00507    0.05590   -0.14426
 38 Pd   -0.00074   -0.02507    0.00040
 39 O     0.03803    0.00771    0.02155
 40 O    -0.04236    0.01055    0.01128
 41 O    -0.00813   -0.07443   -0.03569
 42 O    -0.00548    0.00407    0.01904
 43 Pd   -0.02294    0.01283   -0.17104
 44 Pd   -0.06759    0.00129   -1.49393
 45 O    -0.33010    0.01008    0.62293
 46 O     0.35326    0.01941    0.64054
 47 O    -0.01215    0.04223    0.05809
 48 O    -0.00038    0.01571    0.89489
 49 Pd    0.00014    0.03682   -0.14004
 50 Pd   -0.00038   -0.03832    0.34484
 51 O    -1.45101   -0.01386   -0.73218
 52 O     1.45103   -0.01374   -0.73215
 53 O     0.00099    0.00472   -1.21442
 54 O     0.00051    0.01001    1.08467
 55 Pd   -0.00087    0.01437    0.26286
 56 Pd   -0.00214    0.00109    0.51309
 57 O    -1.19657    0.01629    0.08914
 58 O     1.19665    0.01655    0.08907
 59 O    -0.00112    0.02796   -0.36264
 60 O    -0.00529    0.07462   -0.17570
 61 Pd    0.01265   -0.00855   -0.18580
 62 Pd    0.00140    0.00729   -0.00566
 63 O     0.01680    0.01049    0.01114
 64 O    -0.02107    0.00950    0.00644
 65 O     0.01246   -0.01875   -0.00576
 66 O     0.00327    0.00634   -0.02352
 67 Pd   -0.00910   -0.06191   -0.13902
 68 Pd    0.00464    0.05312   -0.09559
 69 O    -0.12377   -0.29032    0.49125
 70 O     0.17966   -0.38415    0.48974
 71 O     0.00570    0.00065    0.04285
 72 N     0.05679   -1.20105    0.76601
 73 N     0.47468    3.88294   -4.12277
 74 O    -0.47697   -2.58201    3.80123

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              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.347850    3.722272   25.893676    ( 0.0000,  0.0000,  0.0000)
  73 N      2.806565    3.749549   24.858980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.144082    4.286810   23.721696    ( 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  -2.97   +inf  -353.791984    4      1      
iter:   2  22:49:55  -3.48  -2.85  -353.906145    4      1      
iter:   3  22:55:01  -3.88  -2.53  -353.815715    3      1      
iter:   4  23:00:05  -4.23  -2.70  -353.782022    3      1      
iter:   5  23:05:07  -4.43  -3.29  -353.776498    3      1      
iter:   6  23:10:10  -4.60  -3.56  -353.777167    3      1      
iter:   7  23:15:16  -5.02  -3.53  -353.776061    3      1      
iter:   8  23:20:22  -5.23  -3.64  -353.774340    3      1      
iter:   9  23:25:25  -5.42  -4.17  -353.775070    3      1      
iter:  10  23:30:26  -5.48  -3.86  -353.773936    3      1      
iter:  11  23:35:28  -5.46  -4.00  -353.773712    3      1      
iter:  12  23:40:28  -6.27  -3.86  -353.774140    2      1      
iter:  13  23:45:27  -6.46  -4.38  -353.773764    2      1      
iter:  14  23:50:27  -6.64  -4.27  -353.773888    2      1      
iter:  15  23:55:27  -6.54  -4.39  -353.774090    2      1      
iter:  16  00:00:27  -6.93  -4.62  -353.773932    2      1      
iter:  17  00:05:24  -7.36  -4.65  -353.773914    2      1      
iter:  18  00:10:21  -7.46  -4.35  -353.774069    2      1      

Converged after 18 iterations.

Dipole moment: (-53.616439, -53.664751, 0.401119) |e|*Ang

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

Kinetic:        +50.381814
Potential:     -252.893570
External:        +0.000000
XC:            -171.924927
Entropy (-ST):   -2.034114
Local:          +21.679671
--------------------------
Free energy:   -354.791126
Extrapolated:  -353.774069

Fermi level: -6.52074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.58830    0.14728
  0   342     -6.57339    0.13970
  0   343     -6.54541    0.12475
  0   344     -6.48800    0.09308

  1   341     -6.53311    0.23594
  1   342     -6.50672    0.20667
  1   343     -6.50146    0.20086
  1   344     -6.48757    0.18570



Forces in eV/Ang:
  0 O    -0.00007   -0.02257    0.89380
  1 Pd    0.00022    0.00228   -0.14368
  2 Pd   -0.00003    0.03942    0.33983
  3 O    -1.44144   -0.00091   -0.72961
  4 O     1.44151   -0.00101   -0.72963
  5 O    -0.00027   -0.06509   -1.18446
  6 O     0.00041    0.00142    1.09677
  7 Pd   -0.00248   -0.02906    0.25443
  8 Pd   -0.00063    0.17732    0.70940
  9 O    -1.18804    0.00180    0.09386
 10 O     1.18825    0.00185    0.09559
 11 O     0.00385    0.05032   -0.37548
 12 O    -0.00227   -0.20645   -0.05313
 13 Pd   -0.00468    0.00826   -0.22541
 14 Pd    0.00192   -0.01827   -0.00972
 15 O    -0.00232    0.01020    0.02543
 16 O     0.00117    0.01017    0.00114
 17 O    -0.02053    0.02464   -0.04920
 18 O    -0.00978    0.00532    0.01135
 19 Pd    0.00623    0.01273    0.00517
 20 Ir    0.02239   -0.09075   -1.33665
 21 O    -0.23344    0.29808    0.32020
 22 O     0.25967    0.31066    0.34147
 23 O     0.01495   -0.00759    0.05510
 24 O     0.00019    0.00035    0.87639
 25 Pd    0.00016   -0.02408   -0.14802
 26 Pd    0.00026   -0.00225    0.35008
 27 O    -1.44861    0.01591   -0.72922
 28 O     1.44889    0.01593   -0.72907
 29 O     0.00027    0.02612   -1.19508
 30 O    -0.00051   -0.00467    1.13365
 31 Pd    0.00109   -0.00574    0.23215
 32 Pd   -0.00415   -0.08163    0.47851
 33 O    -1.19931   -0.00595    0.07491
 34 O     1.19881   -0.00630    0.07324
 35 O    -0.00036   -0.03215   -0.34973
 36 O     0.00743    0.07387    0.20870
 37 Pd    0.00520    0.05626   -0.14280
 38 Pd   -0.00075   -0.02544    0.00120
 39 O     0.03775    0.00756    0.02230
 40 O    -0.04213    0.01038    0.01197
 41 O    -0.00758   -0.07309   -0.03195
 42 O    -0.00547    0.00412    0.01834
 43 Pd   -0.02284    0.01368   -0.16750
 44 Pd   -0.07250   -0.00758   -1.47850
 45 O    -0.33092    0.00882    0.62021
 46 O     0.35381    0.01892    0.63980
 47 O    -0.01115    0.04187    0.06042
 48 O    -0.00038    0.01572    0.89384
 49 Pd    0.00014    0.03635   -0.13994
 50 Pd   -0.00038   -0.03830    0.34433
 51 O    -1.45046   -0.01418   -0.73219
 52 O     1.45049   -0.01406   -0.73216
 53 O     0.00099    0.00474   -1.21462
 54 O     0.00052    0.00995    1.08837
 55 Pd   -0.00087    0.01405    0.26466
 56 Pd   -0.00215    0.00100    0.51443
 57 O    -1.19652    0.01596    0.08977
 58 O     1.19660    0.01622    0.08969
 59 O    -0.00114    0.02793   -0.36203
 60 O    -0.00531    0.07442   -0.17503
 61 Pd    0.01275   -0.00944   -0.18443
 62 Pd    0.00145    0.00724   -0.00472
 63 O     0.01665    0.01032    0.01191
 64 O    -0.02094    0.00934    0.00720
 65 O     0.01230   -0.01826   -0.00275
 66 O     0.00332    0.00619   -0.02433
 67 Pd   -0.00861   -0.06265   -0.13741
 68 Pd    0.00463    0.05235   -0.09392
 69 O    -0.12427   -0.29039    0.48887
 70 O     0.18008   -0.38449    0.48733
 71 O     0.00575    0.00066    0.04447
 72 N     0.10232   -1.27526    0.73672
 73 N     0.53102    4.02889   -4.18554
 74 O    -0.54419   -2.69636    3.93614

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              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.337323    3.735218   25.887985    ( 0.0000,  0.0000,  0.0000)
  73 N      2.804216    3.745258   24.855576    ( 0.0000,  0.0000,  0.0000)
  74 O      3.150994    4.290654   23.715828    ( 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  01:00:18  -2.96   +inf  -353.862430    4      1      
iter:   2  01:05:21  -2.58  -2.44  -360.387209    3      1      
iter:   3  01:10:26  -3.04  -1.69  -353.816416    4      1      
iter:   4  01:15:29  -3.46  -2.60  -353.720916    3      1      
iter:   5  01:20:31  -4.06  -3.28  -353.718038    3      1      
iter:   6  01:25:35  -4.50  -3.19  -353.713929    3      1      
iter:   7  01:30:38  -4.82  -3.57  -353.714193    3      1      
iter:   8  01:35:43  -5.24  -3.44  -353.712386    3      1      
iter:   9  01:40:45  -5.07  -3.75  -353.710314    3      1      
iter:  10  01:45:49  -5.66  -3.70  -353.712009    3      1      
iter:  11  01:50:49  -5.39  -3.68  -353.710324    3      1      
iter:  12  01:55:50  -5.96  -3.89  -353.710895    3      1      
iter:  13  02:00:50  -5.72  -3.96  -353.710269    3      1      
iter:  14  02:05:52  -5.74  -4.22  -353.710240    3      1      
iter:  15  02:10:54  -6.45  -4.15  -353.710252    2      1      
iter:  16  02:15:54  -6.48  -4.26  -353.710750    3      1      
iter:  17  02:20:57  -6.76  -4.13  -353.710329    2      1      
iter:  18  02:26:01  -6.95  -4.38  -353.710498    2      1      
iter:  19  02:31:03  -6.77  -4.43  -353.710707    2      1      
iter:  20  02:36:03  -6.96  -4.42  -353.710429    2      1      
iter:  21  02:41:01  -7.38  -4.90  -353.710499    2      1      
iter:  22  02:45:59  -7.46  -4.83  -353.710468    2      1      

Converged after 22 iterations.

Dipole moment: (-53.619784, -53.668116, 0.409924) |e|*Ang

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

Kinetic:        +49.913925
Potential:     -252.519794
External:        +0.000000
XC:            -171.768441
Entropy (-ST):   -2.034389
Local:          +21.681036
--------------------------
Free energy:   -354.727663
Extrapolated:  -353.710468

Fermi level: -6.51336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.58110    0.14737
  0   342     -6.56600    0.13970
  0   343     -6.53799    0.12473
  0   344     -6.48067    0.09311

  1   341     -6.52574    0.23596
  1   342     -6.49942    0.20677
  1   343     -6.49406    0.20085
  1   344     -6.48013    0.18564



Forces in eV/Ang:
  0 O    -0.00008   -0.02276    0.89428
  1 Pd    0.00023    0.00222   -0.14377
  2 Pd   -0.00003    0.03905    0.33990
  3 O    -1.44195   -0.00097   -0.72964
  4 O     1.44202   -0.00108   -0.72966
  5 O    -0.00028   -0.06512   -1.18446
  6 O     0.00041    0.00103    1.09552
  7 Pd   -0.00247   -0.02919    0.25400
  8 Pd   -0.00064    0.17677    0.70904
  9 O    -1.18813    0.00173    0.09399
 10 O     1.18835    0.00178    0.09571
 11 O     0.00385    0.04995   -0.37585
 12 O    -0.00226   -0.20694   -0.05291
 13 Pd   -0.00470    0.00821   -0.22560
 14 Pd    0.00192   -0.01858   -0.00978
 15 O    -0.00228    0.01008    0.02514
 16 O     0.00112    0.01005    0.00084
 17 O    -0.02067    0.02414   -0.05035
 18 O    -0.00975    0.00525    0.01168
 19 Pd    0.00623    0.01276    0.00517
 20 Ir    0.02330   -0.08823   -1.33744
 21 O    -0.23323    0.29805    0.32093
 22 O     0.25943    0.31071    0.34232
 23 O     0.01515   -0.00835    0.05350
 24 O     0.00019    0.00039    0.87663
 25 Pd    0.00016   -0.02442   -0.14829
 26 Pd    0.00026   -0.00218    0.35001
 27 O    -1.44900    0.01565   -0.72947
 28 O     1.44929    0.01567   -0.72933
 29 O     0.00027    0.02611   -1.19496
 30 O    -0.00051   -0.00462    1.13309
 31 Pd    0.00110   -0.00601    0.23189
 32 Pd   -0.00415   -0.08150    0.47844
 33 O    -1.19930   -0.00620    0.07506
 34 O     1.19880   -0.00655    0.07339
 35 O    -0.00036   -0.03211   -0.35002
 36 O     0.00741    0.07394    0.20879
 37 Pd    0.00526    0.05666   -0.14270
 38 Pd   -0.00072   -0.02539    0.00116
 39 O     0.03779    0.00749    0.02201
 40 O    -0.04217    0.01027    0.01169
 41 O    -0.00761   -0.07121   -0.03569
 42 O    -0.00544    0.00396    0.01877
 43 Pd   -0.02368    0.01366   -0.16862
 44 Pd   -0.07519   -0.01274   -1.47691
 45 O    -0.32935    0.00658    0.61622
 46 O     0.35225    0.01697    0.63676
 47 O    -0.01109    0.04241    0.05713
 48 O    -0.00038    0.01588    0.89434
 49 Pd    0.00014    0.03675   -0.14016
 50 Pd   -0.00038   -0.03800    0.34439
 51 O    -1.45088   -0.01385   -0.73240
 52 O     1.45091   -0.01373   -0.73237
 53 O     0.00099    0.00475   -1.21449
 54 O     0.00052    0.01031    1.08700
 55 Pd   -0.00087    0.01444    0.26440
 56 Pd   -0.00215    0.00145    0.51389
 57 O    -1.19652    0.01627    0.08991
 58 O     1.19659    0.01652    0.08984
 59 O    -0.00113    0.02827   -0.36231
 60 O    -0.00528    0.07488   -0.17479
 61 Pd    0.01282   -0.00990   -0.18401
 62 Pd    0.00145    0.00749   -0.00503
 63 O     0.01660    0.01050    0.01171
 64 O    -0.02089    0.00956    0.00698
 65 O     0.01233   -0.01837   -0.00348
 66 O     0.00328    0.00641   -0.02392
 67 Pd   -0.00859   -0.06299   -0.13698
 68 Pd    0.00466    0.05182   -0.09467
 69 O    -0.12408   -0.28986    0.48854
 70 O     0.18007   -0.38389    0.48663
 71 O     0.00574    0.00110    0.04337
 72 N     0.11743   -1.27361    0.60853
 73 N     0.54164    4.12615   -4.18919
 74 O    -0.61362   -2.78338    4.02826

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              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.326099    3.748035   25.881957    ( 0.0000,  0.0000,  0.0000)
  73 N      2.801600    3.740495   24.851964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157578    4.295196   23.711033    ( 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  -2.96   +inf  -353.747514    4      1      
iter:   2  03:13:12  -2.75  -2.53  -358.158732    3      1      
iter:   3  03:18:18  -3.18  -1.76  -353.703245    3      1      
iter:   4  03:23:21  -3.78  -2.84  -353.654754    3      1      
iter:   5  03:28:23  -4.22  -3.35  -353.654276    3      1      
iter:   6  03:33:26  -4.58  -3.26  -353.649484    3      1      
iter:   7  03:38:30  -4.78  -3.49  -353.649233    3      1      
iter:   8  03:43:36  -5.19  -3.48  -353.647512    3      1      
iter:   9  03:48:38  -5.12  -3.94  -353.646301    3      1      
iter:  10  03:53:40  -5.52  -3.93  -353.648420    3      1      
iter:  11  03:58:41  -5.53  -3.62  -353.646398    3      1      
iter:  12  04:03:41  -5.61  -4.21  -353.646671    3      1      
iter:  13  04:08:43  -5.95  -4.10  -353.646166    2      1      
iter:  14  04:13:45  -6.43  -4.08  -353.646274    3      1      
iter:  15  04:18:45  -6.65  -4.09  -353.646202    2      1      
iter:  16  04:23:42  -6.70  -4.17  -353.647265    2      1      
iter:  17  04:28:39  -6.48  -3.87  -353.646268    3      1      
iter:  18  04:33:39  -6.68  -4.27  -353.646401    2      1      
iter:  19  04:38:39  -7.03  -4.41  -353.646344    2      1      
iter:  20  04:43:38  -7.27  -4.56  -353.646432    2      1      
iter:  21  04:48:39  -7.18  -4.46  -353.646443    2      1      
iter:  22  04:53:36  -7.10  -4.87  -353.646635    2      1      
iter:  23  04:58:35  -7.44  -4.60  -353.646419    2      1      

Converged after 23 iterations.

Dipole moment: (-53.622866, -53.670950, 0.415751) |e|*Ang

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

Kinetic:        +49.450592
Potential:     -252.147916
External:        +0.000000
XC:            -171.613203
Entropy (-ST):   -2.034878
Local:          +21.681547
--------------------------
Free energy:   -354.663857
Extrapolated:  -353.646419

Fermi level: -6.50868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.57658    0.14745
  0   342     -6.56132    0.13970
  0   343     -6.53330    0.12472
  0   344     -6.47605    0.09314

  1   341     -6.52099    0.23588
  1   342     -6.49479    0.20680
  1   343     -6.48929    0.20074
  1   344     -6.47547    0.18565



Forces in eV/Ang:
  0 O    -0.00008   -0.02275    0.89430
  1 Pd    0.00023    0.00201   -0.14353
  2 Pd   -0.00003    0.03908    0.34059
  3 O    -1.44200   -0.00112   -0.72946
  4 O     1.44207   -0.00122   -0.72948
  5 O    -0.00029   -0.06512   -1.18399
  6 O     0.00041    0.00107    1.09396
  7 Pd   -0.00248   -0.02937    0.25304
  8 Pd   -0.00065    0.17681    0.70829
  9 O    -1.18819    0.00156    0.09370
 10 O     1.18841    0.00162    0.09541
 11 O     0.00382    0.04997   -0.37627
 12 O    -0.00225   -0.20695   -0.05307
 13 Pd   -0.00474    0.00796   -0.22652
 14 Pd    0.00196   -0.01854   -0.01094
 15 O    -0.00229    0.00994    0.02483
 16 O     0.00112    0.00992    0.00052
 17 O    -0.02095    0.02393   -0.05233
 18 O    -0.00955    0.00528    0.01199
 19 Pd    0.00623    0.01303    0.00363
 20 Ir    0.02411   -0.08517   -1.33643
 21 O    -0.23233    0.29816    0.31896
 22 O     0.25853    0.31097    0.34038
 23 O     0.01543   -0.00868    0.05362
 24 O     0.00019    0.00046    0.87681
 25 Pd    0.00016   -0.02408   -0.14802
 26 Pd    0.00026   -0.00202    0.35084
 27 O    -1.44906    0.01584   -0.72927
 28 O     1.44934    0.01586   -0.72913
 29 O     0.00027    0.02613   -1.19464
 30 O    -0.00051   -0.00446    1.13107
 31 Pd    0.00110   -0.00577    0.23091
 32 Pd   -0.00413   -0.08125    0.47790
 33 O    -1.19932   -0.00600    0.07476
 34 O     1.19881   -0.00635    0.07309
 35 O    -0.00036   -0.03190   -0.35049
 36 O     0.00742    0.07434    0.20821
 37 Pd    0.00535    0.05768   -0.14362
 38 Pd   -0.00072   -0.02528   -0.00003
 39 O     0.03774    0.00763    0.02149
 40 O    -0.04213    0.01039    0.01118
 41 O    -0.00751   -0.06891   -0.04133
 42 O    -0.00544    0.00379    0.01903
 43 Pd   -0.02409    0.01368   -0.16929
 44 Pd   -0.07908   -0.02107   -1.46637
 45 O    -0.32771    0.00421    0.60955
 46 O     0.35072    0.01512    0.63211
 47 O    -0.01055    0.04298    0.05617
 48 O    -0.00038    0.01580    0.89447
 49 Pd    0.00014    0.03662   -0.13982
 50 Pd   -0.00038   -0.03821    0.34518
 51 O    -1.45097   -0.01389   -0.73210
 52 O     1.45100   -0.01377   -0.73207
 53 O     0.00098    0.00471   -1.21400
 54 O     0.00052    0.01011    1.08510
 55 Pd   -0.00086    0.01441    0.26341
 56 Pd   -0.00216    0.00116    0.51308
 57 O    -1.19652    0.01624    0.08959
 58 O     1.19659    0.01648    0.08952
 59 O    -0.00111    0.02802   -0.36282
 60 O    -0.00526    0.07452   -0.17479
 61 Pd    0.01295   -0.01071   -0.18493
 62 Pd    0.00142    0.00735   -0.00625
 63 O     0.01649    0.01050    0.01131
 64 O    -0.02081    0.00956    0.00657
 65 O     0.01250   -0.01903   -0.00661
 66 O     0.00305    0.00650   -0.02371
 67 Pd   -0.00838   -0.06345   -0.13663
 68 Pd    0.00470    0.05175   -0.09587
 69 O    -0.12289   -0.28868    0.48954
 70 O     0.17907   -0.38280    0.48752
 71 O     0.00578    0.00108    0.04327
 72 N     0.15888   -1.29670    0.50198
 73 N     0.54269    4.26096   -4.12196
 74 O    -0.66108   -2.87944    4.09930

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              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.314842    3.762185   25.875055    ( 0.0000,  0.0000,  0.0000)
  73 N      2.798557    3.735296   24.846981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164815    4.297807   23.705085    ( 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  05:11:41  -2.91   +inf  -353.594750    4      1      
iter:   2  05:16:43  -3.50  -2.94  -353.658736    4      1      
iter:   3  05:21:44  -3.93  -2.65  -353.588255    3      1      
iter:   4  05:26:45  -4.25  -3.18  -353.603757    2      1      
iter:   5  05:31:45  -4.45  -2.93  -353.586757    3      1      
iter:   6  05:36:45  -4.62  -3.44  -353.584340    3      1      
iter:   7  05:41:48  -4.89  -3.64  -353.584538    3      1      
iter:   8  05:46:49  -5.01  -3.59  -353.581831    3      1      
iter:   9  05:51:52  -5.50  -3.96  -353.582964    3      1      
iter:  10  05:56:54  -5.55  -3.92  -353.582463    3      1      
iter:  11  06:01:58  -5.65  -3.87  -353.581963    3      1      
iter:  12  06:07:01  -6.08  -4.27  -353.581882    2      1      
iter:  13  06:12:04  -6.39  -4.14  -353.582109    2      1      
iter:  14  06:17:06  -6.59  -4.27  -353.581828    2      1      
iter:  15  06:22:04  -6.64  -4.28  -353.582392    2      1      
iter:  16  06:27:02  -6.84  -4.22  -353.581970    2      1      
iter:  17  06:32:01  -7.22  -4.58  -353.582006    2      1      
iter:  18  06:37:00  -7.28  -4.68  -353.581977    2      1      
iter:  19  06:41:58  -7.31  -4.49  -353.582145    2      1      
iter:  20  06:46:58  -7.76  -4.58  -353.582056    2      1      

Converged after 20 iterations.

Dipole moment: (-53.625903, -53.673072, 0.418689) |e|*Ang

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

Kinetic:        +48.960692
Potential:     -251.756472
External:        +0.000000
XC:            -171.450681
Entropy (-ST):   -2.035093
Local:          +21.681952
--------------------------
Free energy:   -354.599602
Extrapolated:  -353.582056

Fermi level: -6.50591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.57400    0.14754
  0   342     -6.55858    0.13971
  0   343     -6.53044    0.12467
  0   344     -6.47315    0.09307

  1   341     -6.51818    0.23584
  1   342     -6.49219    0.20700
  1   343     -6.48660    0.20084
  1   344     -6.47271    0.18567



Forces in eV/Ang:
  0 O    -0.00008   -0.02280    0.89425
  1 Pd    0.00024    0.00212   -0.14322
  2 Pd   -0.00003    0.03898    0.34076
  3 O    -1.44162   -0.00106   -0.72947
  4 O     1.44169   -0.00116   -0.72949
  5 O    -0.00029   -0.06515   -1.18424
  6 O     0.00041    0.00098    1.09610
  7 Pd   -0.00248   -0.02928    0.25374
  8 Pd   -0.00066    0.17673    0.70877
  9 O    -1.18810    0.00163    0.09365
 10 O     1.18832    0.00168    0.09536
 11 O     0.00382    0.04988   -0.37603
 12 O    -0.00224   -0.20686   -0.05265
 13 Pd   -0.00477    0.00825   -0.22541
 14 Pd    0.00194   -0.01850   -0.01004
 15 O    -0.00228    0.01001    0.02523
 16 O     0.00112    0.00998    0.00093
 17 O    -0.02094    0.02330   -0.05071
 18 O    -0.00964    0.00541    0.01186
 19 Pd    0.00623    0.01304    0.00263
 20 Ir    0.02500   -0.08082   -1.33787
 21 O    -0.23273    0.29791    0.31844
 22 O     0.25896    0.31078    0.33981
 23 O     0.01569   -0.00906    0.05221
 24 O     0.00019    0.00045    0.87671
 25 Pd    0.00016   -0.02422   -0.14774
 26 Pd    0.00026   -0.00208    0.35099
 27 O    -1.44865    0.01569   -0.72932
 28 O     1.44893    0.01571   -0.72918
 29 O     0.00027    0.02611   -1.19514
 30 O    -0.00051   -0.00452    1.13346
 31 Pd    0.00111   -0.00597    0.23165
 32 Pd   -0.00412   -0.08130    0.47856
 33 O    -1.19920   -0.00617    0.07473
 34 O     1.19868   -0.00652    0.07305
 35 O    -0.00037   -0.03197   -0.35023
 36 O     0.00743    0.07409    0.20815
 37 Pd    0.00553    0.05812   -0.14204
 38 Pd   -0.00075   -0.02539    0.00105
 39 O     0.03764    0.00748    0.02195
 40 O    -0.04206    0.01023    0.01164
 41 O    -0.00718   -0.06717   -0.04121
 42 O    -0.00550    0.00375    0.01882
 43 Pd   -0.02451    0.01393   -0.16945
 44 Pd   -0.08409   -0.02984   -1.45270
 45 O    -0.32718    0.00248    0.60407
 46 O     0.35019    0.01401    0.62839
 47 O    -0.01000    0.04345    0.05449
 48 O    -0.00039    0.01588    0.89441
 49 Pd    0.00014    0.03665   -0.13961
 50 Pd   -0.00038   -0.03805    0.34530
 51 O    -1.45055   -0.01379   -0.73219
 52 O     1.45058   -0.01367   -0.73216
 53 O     0.00097    0.00475   -1.21424
 54 O     0.00052    0.01026    1.08736
 55 Pd   -0.00086    0.01453    0.26417
 56 Pd   -0.00217    0.00132    0.51343
 57 O    -1.19638    0.01632    0.08956
 58 O     1.19645    0.01657    0.08948
 59 O    -0.00112    0.02819   -0.36253
 60 O    -0.00529    0.07458   -0.17432
 61 Pd    0.01310   -0.01152   -0.18344
 62 Pd    0.00145    0.00741   -0.00540
 63 O     0.01640    0.01057    0.01171
 64 O    -0.02073    0.00963    0.00698
 65 O     0.01241   -0.01864   -0.00533
 66 O     0.00307    0.00639   -0.02392
 67 Pd   -0.00813   -0.06396   -0.13693
 68 Pd    0.00475    0.05121   -0.09664
 69 O    -0.12289   -0.28828    0.48702
 70 O     0.17923   -0.38244    0.48471
 71 O     0.00578    0.00119    0.04215
 72 N     0.25019   -1.36994    0.35314
 73 N     0.50551    4.38203   -4.01004
 74 O    -0.70258   -2.94913    4.14770

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              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.304543    3.773766   25.868713    ( 0.0000,  0.0000,  0.0000)
  73 N      2.794512    3.730000   24.842585    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172320    4.301964   23.701514    ( 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  07:09:52  -3.00   +inf  -353.563717    4      1      
iter:   2  07:14:54  -3.05  -2.70  -355.678442    3      1      
iter:   3  07:19:58  -3.45  -1.90  -353.543756    2      1      
iter:   4  07:24:59  -4.06  -3.06  -353.528713    3      1      
iter:   5  07:30:01  -4.42  -3.33  -353.525173    3      1      
iter:   6  07:35:01  -4.70  -3.47  -353.524775    3      1      
iter:   7  07:40:03  -4.79  -3.43  -353.522794    3      1      
iter:   8  07:45:07  -5.19  -3.67  -353.522511    3      1      
iter:   9  07:50:13  -5.22  -3.93  -353.522046    3      1      
iter:  10  07:55:18  -5.40  -4.07  -353.521623    3      1      
iter:  11  08:00:21  -5.68  -4.20  -353.522120    3      1      
iter:  12  08:05:22  -5.87  -4.15  -353.521374    2      1      
iter:  13  08:10:24  -6.36  -4.06  -353.521449    3      1      
iter:  14  08:15:28  -6.94  -3.93  -353.521683    2      1      
iter:  15  08:20:30  -6.92  -4.36  -353.521499    2      1      
iter:  16  08:25:28  -6.70  -4.26  -353.521550    2      1      
iter:  17  08:30:28  -6.71  -4.33  -353.521683    2      1      
iter:  18  08:35:26  -7.28  -4.59  -353.521594    2      1      
iter:  19  08:40:25  -7.44  -4.59  -353.521653    2      1      

Converged after 19 iterations.

Dipole moment: (-53.629224, -53.675482, 0.423846) |e|*Ang

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

Kinetic:        +48.495675
Potential:     -251.373521
External:        +0.000000
XC:            -171.305907
Entropy (-ST):   -2.035582
Local:          +21.679891
--------------------------
Free energy:   -354.539444
Extrapolated:  -353.521653

Fermi level: -6.50291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.57081    0.14745
  0   342     -6.55550    0.13967
  0   343     -6.52757    0.12474
  0   344     -6.47066    0.09334

  1   341     -6.51539    0.23607
  1   342     -6.48914    0.20694
  1   343     -6.48336    0.20057
  1   344     -6.46948    0.18542



Forces in eV/Ang:
  0 O    -0.00008   -0.02275    0.89405
  1 Pd    0.00025    0.00219   -0.14451
  2 Pd   -0.00003    0.03907    0.34030
  3 O    -1.44254   -0.00101   -0.72931
  4 O     1.44261   -0.00111   -0.72933
  5 O    -0.00028   -0.06513   -1.18350
  6 O     0.00042    0.00109    1.08822
  7 Pd   -0.00247   -0.02921    0.25048
  8 Pd   -0.00067    0.17683    0.70615
  9 O    -1.18824    0.00170    0.09325
 10 O     1.18846    0.00176    0.09497
 11 O     0.00378    0.05000   -0.37651
 12 O    -0.00230   -0.20671   -0.05288
 13 Pd   -0.00482    0.00823   -0.22700
 14 Pd    0.00201   -0.01847   -0.01172
 15 O    -0.00223    0.01000    0.02484
 16 O     0.00107    0.01001    0.00051
 17 O    -0.02136    0.02316   -0.05312
 18 O    -0.00931    0.00542    0.01296
 19 Pd    0.00630    0.01357    0.00403
 20 Ir    0.02584   -0.07791   -1.32897
 21 O    -0.23145    0.29858    0.31735
 22 O     0.25764    0.31173    0.33877
 23 O     0.01615   -0.00842    0.05558
 24 O     0.00020    0.00043    0.87650
 25 Pd    0.00016   -0.02411   -0.14900
 26 Pd    0.00026   -0.00213    0.35055
 27 O    -1.44960    0.01574   -0.72911
 28 O     1.44988    0.01576   -0.72896
 29 O     0.00027    0.02607   -1.19456
 30 O    -0.00050   -0.00458    1.12543
 31 Pd    0.00111   -0.00594    0.22838
 32 Pd   -0.00411   -0.08125    0.47615
 33 O    -1.19927   -0.00612    0.07427
 34 O     1.19876   -0.00647    0.07259
 35 O    -0.00038   -0.03202   -0.35060
 36 O     0.00738    0.07521    0.20654
 37 Pd    0.00566    0.05902   -0.14373
 38 Pd   -0.00073   -0.02556   -0.00058
 39 O     0.03758    0.00761    0.02097
 40 O    -0.04202    0.01030    0.01068
 41 O    -0.00673   -0.06417   -0.04669
 42 O    -0.00546    0.00336    0.01995
 43 Pd   -0.02463    0.01376   -0.16518
 44 Pd   -0.08966   -0.04030   -1.43270
 45 O    -0.32576   -0.00053    0.59870
 46 O     0.34885    0.01188    0.62629
 47 O    -0.00901    0.04316    0.05741
 48 O    -0.00039    0.01586    0.89416
 49 Pd    0.00014    0.03645   -0.14087
 50 Pd   -0.00038   -0.03810    0.34482
 51 O    -1.45146   -0.01389   -0.73199
 52 O     1.45149   -0.01378   -0.73196
 53 O     0.00098    0.00473   -1.21334
 54 O     0.00052    0.01023    1.07964
 55 Pd   -0.00085    0.01445    0.26088
 56 Pd   -0.00218    0.00121    0.51069
 57 O    -1.19640    0.01619    0.08910
 58 O     1.19646    0.01643    0.08903
 59 O    -0.00110    0.02812   -0.36306
 60 O    -0.00527    0.07348   -0.17458
 61 Pd    0.01334   -0.01240   -0.18504
 62 Pd    0.00137    0.00756   -0.00696
 63 O     0.01621    0.01046    0.01111
 64 O    -0.02062    0.00952    0.00633
 65 O     0.01287   -0.01983   -0.00933
 66 O     0.00274    0.00669   -0.02294
 67 Pd   -0.00768   -0.06445   -0.13231
 68 Pd    0.00474    0.05188   -0.09327
 69 O    -0.12096   -0.28645    0.49137
 70 O     0.17754   -0.38107    0.48923
 71 O     0.00590    0.00105    0.04470
 72 N     0.29254   -1.34265    0.27838
 73 N     0.49764    4.48139   -3.94846
 74 O    -0.75413   -3.02934    4.14995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                  O                
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.295235    3.786735   25.861653    ( 0.0000,  0.0000,  0.0000)
  73 N      2.789455    3.723820   24.835815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180186    4.303495   23.697743    ( 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  08:59:21  -2.90   +inf  -353.830756    4      1      
iter:   2  09:04:23  -2.26  -2.27  -367.168704    3      1      
iter:   3  09:09:28  -2.75  -1.53  -353.702792    4      1      
iter:   4  09:14:31  -3.10  -2.35  -353.503822    3      1      
iter:   5  09:19:32  -3.74  -2.95  -353.476576    3      1      
iter:   6  09:24:32  -4.36  -3.35  -353.472743    3      1      
iter:   7  09:29:34  -4.71  -3.62  -353.473192    3      1      
iter:   8  09:34:35  -4.97  -3.66  -353.471493    3      1      
iter:   9  09:39:36  -4.92  -3.77  -353.471091    3      1      
iter:  10  09:44:38  -5.46  -3.40  -353.470247    2      1      
iter:  11  09:49:40  -5.64  -3.98  -353.470155    3      1      
iter:  12  09:54:43  -5.61  -4.00  -353.469080    3      1      
iter:  13  09:59:45  -6.27  -3.83  -353.470072    3      1      
iter:  14  10:04:49  -6.11  -4.12  -353.469420    3      1      
iter:  15  10:09:47  -6.24  -3.98  -353.469470    2      1      
iter:  16  10:14:46  -6.28  -4.01  -353.470408    3      1      
iter:  17  10:19:46  -6.29  -3.66  -353.469587    3      1      
iter:  18  10:24:44  -6.65  -4.29  -353.469565    2      1      
iter:  19  10:29:43  -6.60  -4.52  -353.469985    2      1      
iter:  20  10:34:44  -7.11  -4.39  -353.469599    2      1      
iter:  21  10:39:45  -7.51  -4.70  -353.469705    2      1      

Converged after 21 iterations.

Dipole moment: (-53.631879, -53.677252, 0.425527) |e|*Ang

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

Kinetic:        +48.086579
Potential:     -251.045235
External:        +0.000000
XC:            -171.170942
Entropy (-ST):   -2.035577
Local:          +21.677681
--------------------------
Free energy:   -354.487494
Extrapolated:  -353.469705

Fermi level: -6.50021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.56846    0.14762
  0   342     -6.55290    0.13973
  0   343     -6.52469    0.12465
  0   344     -6.46747    0.09308

  1   341     -6.51255    0.23592
  1   342     -6.48674    0.20728
  1   343     -6.48094    0.20087
  1   344     -6.46691    0.18556



Forces in eV/Ang:
  0 O    -0.00008   -0.02276    0.89463
  1 Pd    0.00025    0.00239   -0.14336
  2 Pd   -0.00003    0.03911    0.34030
  3 O    -1.44179   -0.00090   -0.72978
  4 O     1.44186   -0.00100   -0.72980
  5 O    -0.00030   -0.06514   -1.18445
  6 O     0.00042    0.00112    1.09588
  7 Pd   -0.00248   -0.02903    0.25341
  8 Pd   -0.00069    0.17689    0.70848
  9 O    -1.18823    0.00182    0.09352
 10 O     1.18846    0.00187    0.09522
 11 O     0.00385    0.05004   -0.37532
 12 O    -0.00225   -0.20642   -0.05249
 13 Pd   -0.00486    0.00909   -0.22420
 14 Pd    0.00195   -0.01827   -0.00904
 15 O    -0.00220    0.01005    0.02502
 16 O     0.00109    0.01002    0.00071
 17 O    -0.02097    0.02265   -0.04974
 18 O    -0.00977    0.00538    0.01204
 19 Pd    0.00633    0.01300    0.00355
 20 Ir    0.02710   -0.07547   -1.33656
 21 O    -0.23287    0.29768    0.32033
 22 O     0.25910    0.31080    0.34152
 23 O     0.01637   -0.00883    0.05197
 24 O     0.00020    0.00036    0.87702
 25 Pd    0.00016   -0.02422   -0.14789
 26 Pd    0.00026   -0.00229    0.35047
 27 O    -1.44886    0.01562   -0.72955
 28 O     1.44915    0.01565   -0.72941
 29 O     0.00029    0.02605   -1.19582
 30 O    -0.00052   -0.00475    1.13352
 31 Pd    0.00113   -0.00605    0.23127
 32 Pd   -0.00411   -0.08155    0.47885
 33 O    -1.19929   -0.00622    0.07454
 34 O     1.19876   -0.00656    0.07287
 35 O    -0.00037   -0.03226   -0.34953
 36 O     0.00739    0.07420    0.20676
 37 Pd    0.00587    0.05824   -0.14054
 38 Pd   -0.00073   -0.02569    0.00228
 39 O     0.03742    0.00750    0.02155
 40 O    -0.04191    0.01017    0.01125
 41 O    -0.00651   -0.06312   -0.04275
 42 O    -0.00551    0.00371    0.01893
 43 Pd   -0.02570    0.01454   -0.16771
 44 Pd   -0.09362   -0.04713   -1.42905
 45 O    -0.32563   -0.00081    0.59758
 46 O     0.34852    0.01227    0.62590
 47 O    -0.00907    0.04348    0.05347
 48 O    -0.00039    0.01594    0.89465
 49 Pd    0.00013    0.03636   -0.13983
 50 Pd   -0.00038   -0.03795    0.34471
 51 O    -1.45068   -0.01390   -0.73257
 52 O     1.45071   -0.01378   -0.73255
 53 O     0.00097    0.00478   -1.21433
 54 O     0.00052    0.01034    1.08774
 55 Pd   -0.00085    0.01442    0.26384
 56 Pd   -0.00219    0.00148    0.51305
 57 O    -1.19641    0.01615    0.08934
 58 O     1.19647    0.01639    0.08926
 59 O    -0.00116    0.02834   -0.36183
 60 O    -0.00532    0.07376   -0.17422
 61 Pd    0.01349   -0.01270   -0.18165
 62 Pd    0.00144    0.00747   -0.00424
 63 O     0.01624    0.01047    0.01118
 64 O    -0.02062    0.00961    0.00642
 65 O     0.01249   -0.01845   -0.00450
 66 O     0.00316    0.00641   -0.02407
 67 Pd   -0.00758   -0.06512   -0.13453
 68 Pd    0.00474    0.05066   -0.09460
 69 O    -0.12226   -0.28748    0.48594
 70 O     0.17903   -0.38208    0.48288
 71 O     0.00583    0.00141    0.04220
 72 N     0.38361   -1.41878    0.03059
 73 N     0.46836    4.53881   -3.71225
 74 O    -0.78525   -3.06795    4.07055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                  O                
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.288127    3.797774   25.852336    ( 0.0000,  0.0000,  0.0000)
  73 N      2.783413    3.716850   24.827488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188658    4.302981   23.694824    ( 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  10:58:25  -2.95   +inf  -353.444836    3      1      
iter:   2  11:03:26  -3.27  -2.86  -354.504767    3      1      
iter:   3  11:08:27  -3.63  -2.04  -353.441043    3      1      
iter:   4  11:13:31  -4.17  -3.18  -353.432483    3      1      
iter:   5  11:18:34  -4.52  -3.53  -353.429898    3      1      
iter:   6  11:23:37  -4.72  -3.64  -353.429802    3      1      
iter:   7  11:28:39  -5.10  -3.78  -353.429701    3      1      
iter:   8  11:33:41  -5.48  -3.99  -353.429521    2      1      
iter:   9  11:38:42  -5.59  -4.16  -353.429701    3      1      
iter:  10  11:43:46  -5.67  -4.16  -353.429269    3      1      
iter:  11  11:48:49  -5.74  -4.00  -353.429489    3      1      
iter:  12  11:53:49  -6.42  -4.59  -353.429349    2      1      
iter:  13  11:58:49  -6.80  -4.36  -353.429627    2      1      
iter:  14  12:03:48  -6.79  -4.62  -353.429376    2      1      
iter:  15  12:08:46  -7.00  -4.66  -353.429500    2      1      
iter:  16  12:13:44  -7.37  -4.67  -353.429506    2      1      
iter:  17  12:18:44  -7.73  -5.00  -353.429549    2      1      

Converged after 17 iterations.

Dipole moment: (-53.634861, -53.679222, 0.426918) |e|*Ang

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

Kinetic:        +47.933003
Potential:     -250.900542
External:        +0.000000
XC:            -171.120950
Entropy (-ST):   -2.035735
Local:          +21.676807
--------------------------
Free energy:   -354.447417
Extrapolated:  -353.429549

Fermi level: -6.49888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.56723    0.14767
  0   342     -6.55155    0.13971
  0   343     -6.52332    0.12462
  0   344     -6.46606    0.09304

  1   341     -6.51122    0.23592
  1   342     -6.48552    0.20740
  1   343     -6.47964    0.20091
  1   344     -6.46558    0.18556



Forces in eV/Ang:
  0 O    -0.00008   -0.02285    0.89391
  1 Pd    0.00027    0.00185   -0.14409
  2 Pd   -0.00004    0.03902    0.33982
  3 O    -1.44151   -0.00129   -0.72999
  4 O     1.44158   -0.00139   -0.73001
  5 O    -0.00030   -0.06515   -1.18431
  6 O     0.00042    0.00106    1.09765
  7 Pd   -0.00248   -0.02951    0.25426
  8 Pd   -0.00071    0.17683    0.70896
  9 O    -1.18815    0.00133    0.09403
 10 O     1.18838    0.00138    0.09573
 11 O     0.00385    0.04996   -0.37558
 12 O    -0.00225   -0.20620   -0.05204
 13 Pd   -0.00488    0.00837   -0.22393
 14 Pd    0.00191   -0.01837   -0.00919
 15 O    -0.00233    0.00976    0.02520
 16 O     0.00122    0.00974    0.00090
 17 O    -0.02114    0.02203   -0.05045
 18 O    -0.00979    0.00525    0.01143
 19 Pd    0.00641    0.01265    0.00568
 20 Ir    0.02825   -0.07303   -1.33481
 21 O    -0.23320    0.29730    0.32211
 22 O     0.25940    0.31055    0.34337
 23 O     0.01691   -0.00840    0.05366
 24 O     0.00020    0.00058    0.87648
 25 Pd    0.00016   -0.02369   -0.14862
 26 Pd    0.00026   -0.00183    0.35024
 27 O    -1.44855    0.01597   -0.72979
 28 O     1.44883    0.01599   -0.72965
 29 O     0.00029    0.02611   -1.19595
 30 O    -0.00052   -0.00426    1.13446
 31 Pd    0.00113   -0.00571    0.23215
 32 Pd   -0.00410   -0.08074    0.47970
 33 O    -1.19918   -0.00580    0.07505
 34 O     1.19864   -0.00614    0.07337
 35 O    -0.00037   -0.03173   -0.34988
 36 O     0.00738    0.07457    0.20649
 37 Pd    0.00612    0.05850   -0.14008
 38 Pd   -0.00074   -0.02530    0.00199
 39 O     0.03726    0.00777    0.02178
 40 O    -0.04181    0.01036    0.01145
 41 O    -0.00600   -0.06050   -0.04069
 42 O    -0.00557    0.00388    0.01885
 43 Pd   -0.02657    0.01493   -0.16566
 44 Pd   -0.09851   -0.05448   -1.42082
 45 O    -0.32529   -0.00207    0.59593
 46 O     0.34803    0.01170    0.62669
 47 O    -0.00864    0.04355    0.05457
 48 O    -0.00039    0.01582    0.89416
 49 Pd    0.00013    0.03636   -0.14038
 50 Pd   -0.00039   -0.03835    0.34450
 51 O    -1.45051   -0.01384   -0.73257
 52 O     1.45053   -0.01372   -0.73254
 53 O     0.00097    0.00469   -1.21422
 54 O     0.00052    0.00991    1.08845
 55 Pd   -0.00085    0.01454    0.26467
 56 Pd   -0.00221    0.00076    0.51327
 57 O    -1.19638    0.01622    0.08979
 58 O     1.19644    0.01646    0.08971
 59 O    -0.00116    0.02785   -0.36214
 60 O    -0.00533    0.07309   -0.17376
 61 Pd    0.01375   -0.01267   -0.18126
 62 Pd    0.00147    0.00714   -0.00470
 63 O     0.01602    0.01051    0.01154
 64 O    -0.02042    0.00970    0.00674
 65 O     0.01233   -0.01860   -0.00308
 66 O     0.00317    0.00633   -0.02428
 67 Pd   -0.00743   -0.06536   -0.13205
 68 Pd    0.00477    0.04974   -0.09291
 69 O    -0.12239   -0.28709    0.48661
 70 O     0.17954   -0.38185    0.48322
 71 O     0.00586    0.00111    0.04319
 72 N     0.30914   -1.47789    0.02062
 73 N     0.54628    4.64288   -3.60274
 74 O    -0.83331   -3.12736    3.96892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                  O                
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.281596    3.807879   25.841875    ( 0.0000,  0.0000,  0.0000)
  73 N      2.777168    3.710229   24.816397    ( 0.0000,  0.0000,  0.0000)
  74 O      3.197265    4.298312   23.693200    ( 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  13:00:29  -2.92   +inf  -353.455543    3      1      
iter:   2  13:05:31  -3.00  -2.69  -355.854773    3      1      
iter:   3  13:10:33  -3.42  -1.88  -353.434009    3      1      
iter:   4  13:15:35  -3.97  -3.05  -353.420469    3      1      
iter:   5  13:20:37  -4.48  -3.65  -353.418431    3      1      
iter:   6  13:25:39  -4.91  -3.75  -353.418175    3      1      
iter:   7  13:30:43  -5.16  -4.02  -353.417316    2      1      
iter:   8  13:35:47  -5.46  -4.01  -353.417621    2      1      
iter:   9  13:40:52  -5.51  -4.05  -353.420858    3      1      
iter:  10  13:45:57  -5.44  -3.39  -353.417460    2      1      
iter:  11  13:51:00  -5.86  -4.33  -353.417448    2      1      
iter:  12  13:56:02  -6.30  -4.50  -353.417243    2      1      
iter:  13  14:01:06  -6.79  -4.36  -353.417478    2      1      
iter:  14  14:06:13  -7.05  -4.62  -353.417355    2      1      
iter:  15  14:11:17  -7.09  -4.69  -353.417703    2      1      
iter:  16  14:16:20  -7.07  -4.17  -353.417296    2      1      
iter:  17  14:21:18  -7.39  -4.56  -353.417410    2      1      
iter:  18  14:26:19  -7.28  -4.95  -353.417355    2      1      
iter:  19  14:31:19  -7.64  -4.96  -353.417452    2      1      

Converged after 19 iterations.

Dipole moment: (-53.636051, -53.679130, 0.423700) |e|*Ang

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

Kinetic:        +47.837634
Potential:     -250.803206
External:        +0.000000
XC:            -171.110065
Entropy (-ST):   -2.035702
Local:          +21.676037
--------------------------
Free energy:   -354.435303
Extrapolated:  -353.417452

Fermi level: -6.50230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.57044    0.14756
  0   342     -6.55494    0.13970
  0   343     -6.52685    0.12468
  0   344     -6.46972    0.09317

  1   341     -6.51478    0.23606
  1   342     -6.48882    0.20726
  1   343     -6.48293    0.20077
  1   344     -6.46893    0.18548



Forces in eV/Ang:
  0 O    -0.00009   -0.02283    0.89376
  1 Pd    0.00028    0.00198   -0.14527
  2 Pd   -0.00004    0.03905    0.33852
  3 O    -1.44168   -0.00116   -0.73028
  4 O     1.44174   -0.00126   -0.73031
  5 O    -0.00029   -0.06517   -1.18436
  6 O     0.00042    0.00108    1.09371
  7 Pd   -0.00248   -0.02936    0.25241
  8 Pd   -0.00073    0.17689    0.70752
  9 O    -1.18820    0.00148    0.09364
 10 O     1.18843    0.00153    0.09535
 11 O     0.00384    0.04997   -0.37580
 12 O    -0.00229   -0.20596   -0.05260
 13 Pd   -0.00493    0.00856   -0.22457
 14 Pd    0.00194   -0.01835   -0.01018
 15 O    -0.00221    0.00982    0.02479
 16 O     0.00112    0.00981    0.00051
 17 O    -0.02140    0.02200   -0.05243
 18 O    -0.00968    0.00514    0.01210
 19 Pd    0.00653    0.01294    0.00816
 20 Ir    0.02946   -0.07299   -1.32888
 21 O    -0.23267    0.29780    0.32366
 22 O     0.25886    0.31132    0.34501
 23 O     0.01754   -0.00694    0.05656
 24 O     0.00020    0.00053    0.87633
 25 Pd    0.00016   -0.02374   -0.14982
 26 Pd    0.00026   -0.00196    0.34883
 27 O    -1.44871    0.01586   -0.73008
 28 O     1.44900    0.01588   -0.72993
 29 O     0.00030    0.02598   -1.19626
 30 O    -0.00052   -0.00435    1.13046
 31 Pd    0.00114   -0.00584    0.23033
 32 Pd   -0.00411   -0.08077    0.47878
 33 O    -1.19920   -0.00595    0.07461
 34 O     1.19866   -0.00629    0.07293
 35 O    -0.00038   -0.03184   -0.34994
 36 O     0.00734    0.07522    0.20490
 37 Pd    0.00629    0.05724   -0.14084
 38 Pd   -0.00074   -0.02545    0.00103
 39 O     0.03734    0.00772    0.02100
 40 O    -0.04190    0.01024    0.01074
 41 O    -0.00552   -0.05848   -0.03820
 42 O    -0.00565    0.00378    0.01944
 43 Pd   -0.02720    0.01427   -0.16273
 44 Pd   -0.10281   -0.05986   -1.41511
 45 O    -0.32364   -0.00441    0.59417
 46 O     0.34637    0.01027    0.62849
 47 O    -0.00772    0.04242    0.05854
 48 O    -0.00039    0.01586    0.89402
 49 Pd    0.00013    0.03627   -0.14167
 50 Pd   -0.00039   -0.03824    0.34309
 51 O    -1.45067   -0.01387   -0.73286
 52 O     1.45070   -0.01375   -0.73283
 53 O     0.00098    0.00479   -1.21428
 54 O     0.00052    0.01000    1.08454
 55 Pd   -0.00085    0.01453    0.26284
 56 Pd   -0.00222    0.00081    0.51176
 57 O    -1.19641    0.01620    0.08930
 58 O     1.19646    0.01644    0.08923
 59 O    -0.00117    0.02795   -0.36235
 60 O    -0.00535    0.07241   -0.17427
 61 Pd    0.01400   -0.01195   -0.18197
 62 Pd    0.00144    0.00726   -0.00548
 63 O     0.01585    0.01052    0.01103
 64 O    -0.02030    0.00973    0.00623
 65 O     0.01247   -0.01873   -0.00450
 66 O     0.00308    0.00645   -0.02373
 67 Pd   -0.00723   -0.06501   -0.12927
 68 Pd    0.00482    0.05048   -0.08886
 69 O    -0.12057   -0.28557    0.49028
 70 O     0.17807   -0.38064    0.48690
 71 O     0.00591    0.00085    0.04514
 72 N     0.34159   -1.54902   -0.16349
 73 N     0.55735    4.79063   -3.30990
 74 O    -0.89598   -3.13897    3.82211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                  O                
           OPd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   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      2.276924    3.817325   25.828385    ( 0.0000,  0.0000,  0.0000)
  73 N      2.770015    3.704291   24.803403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206106    4.290526   23.692540    ( 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  15:02:58  -2.85   +inf  -353.507707    3      1      
iter:   2  15:07:59  -2.86  -2.61  -356.894136    3      1      
iter:   3  15:13:02  -3.25  -1.80  -353.448412    3      1      
