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

User:   hao@node039.cluster
Date:   Tue Mar 22 16:43:57 2022
Arch:   x86_64
Pid:    47080
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46
  valence: 16
  core: 30
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Pd.RPBE.gz
  cutoffs: 1.19(comp), 2.38(filt), 2.28(core), lmax=2
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Ir-setup:
  name: Iridium
  id: 73b603359d1d5397a85ae3c2440f9033
  Z: 77
  valence: 15
  core: 62
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ir.RPBE.gz
  cutoffs: 1.26(comp), 2.40(filt), 2.36(core), lmax=2
  valence states:
                energy  radius
    6s(2.00)    -6.219   1.296
    5p(6.00)   -54.684   1.328
    6p(0.00)    -1.215   1.328
    5d(7.00)    -7.118   1.286
    *s          20.992   1.296
    *d          20.093   1.286

  Using partial waves for Ir as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -3746039.479507

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*56*184 grid
  Fine grid: 72*112*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*112*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 102.18 MiB
  Calculator: 911.94 MiB
    Density: 21.87 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.69 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 4.08 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.14 MiB
    Wavefunctions: 885.98 MiB
      Arrays psit_nG: 710.60 MiB
      Eigensolver: 170.74 MiB
      Projections: 2.22 MiB
      Projectors: 2.43 MiB

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

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 420
Bands to converge: occupied states only
Number of valence electrons: 693

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.221248    1.635690   23.929577    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213344    1.829806   25.112342    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242585    1.984142   26.225926    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219518    4.717011   23.023525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:49:37  +0.96   +inf  -619.021739    4      1      
iter:   2  16:53:40  -0.01  -0.96  -536.173359    37     1      
iter:   3  16:57:46  +0.80  -1.01  -1140.300977    35     1      
iter:   4  17:01:52  -0.01  -0.81  -542.065641    38     1      
iter:   5  17:05:59  +0.12  -1.13  -417.282643    39     1      
iter:   6  17:10:07  -0.64  -1.27  -386.681817    37     1      
iter:   7  17:14:11  -0.88  -1.32  -387.858561    37     1      
iter:   8  17:18:17  -1.44  -1.29  -392.584938    4      1      
iter:   9  17:22:22  -1.80  -1.27  -376.272792    3      1      
iter:  10  17:26:28  -1.29  -1.37  -390.355830    3      1      
iter:  11  17:30:31  -1.45  -1.30  -364.576528    35     1      
iter:  12  17:34:37  -1.83  -1.45  -366.688907    3      1      
iter:  13  17:38:45  -2.01  -1.46  -362.410083    4      1      
iter:  14  17:42:52  -2.09  -1.50  -361.374454    4      1      
iter:  15  17:46:53  -2.10  -1.54  -360.265323    4      1      
iter:  16  17:50:59  -2.14  -1.63  -362.651427    4      1      
iter:  17  17:55:05  -2.34  -1.57  -359.102569    4      1      
iter:  18  17:59:10  -2.09  -1.75  -359.334856    4      1      
iter:  19  18:03:11  -2.29  -1.88  -359.304355    4      1      
iter:  20  18:07:17  -2.30  -1.86  -358.334089    3      1      
iter:  21  18:11:24  -2.23  -2.16  -358.326743    4      1      
iter:  22  18:15:31  -2.53  -2.15  -359.672573    3      1      
iter:  23  18:19:40  -2.71  -1.91  -358.026194    4      1      
iter:  24  18:23:41  -3.12  -2.40  -358.165427    3      1      
iter:  25  18:27:48  -3.29  -2.23  -357.959523    3      1      
iter:  26  18:31:57  -3.25  -2.41  -357.983832    4      1      
iter:  27  18:36:05  -3.64  -2.36  -357.921113    3      1      
iter:  28  18:39:57  -3.58  -2.45  -357.875106    4      1      
iter:  29  18:44:05  -3.38  -2.56  -357.850114    4      1      
iter:  30  18:48:13  -3.80  -2.69  -357.880176    3      1      
iter:  31  18:52:22  -3.84  -2.55  -357.829483    4      1      
iter:  32  18:56:29  -4.05  -2.83  -357.831209    3      1      
iter:  33  19:00:20  -3.74  -2.81  -357.821984    4      1      
iter:  34  19:04:28  -4.06  -2.92  -357.837078    3      1      
iter:  35  19:08:35  -4.23  -2.75  -357.817505    3      1      
iter:  36  19:12:46  -4.29  -2.99  -357.815192    3      1      
iter:  37  19:16:53  -4.53  -3.05  -357.817719    3      1      
iter:  38  19:21:00  -5.28  -3.10  -357.816194    3      1      
iter:  39  19:24:58  -5.02  -3.14  -357.816750    3      1      
iter:  40  19:29:05  -5.14  -3.20  -357.818050    3      1      
iter:  41  19:33:12  -5.11  -3.20  -357.816335    3      1      
iter:  42  19:37:20  -4.95  -3.46  -357.818026    3      1      
iter:  43  19:41:27  -5.31  -3.11  -357.816214    3      1      
iter:  44  19:45:35  -5.55  -3.58  -357.815742    3      1      
iter:  45  19:49:36  -5.94  -3.82  -357.815589    3      1      
iter:  46  19:53:42  -6.14  -3.85  -357.815316    2      1      
iter:  47  19:57:47  -6.30  -3.85  -357.815470    2      1      
iter:  48  20:01:55  -6.58  -3.95  -357.815300    2      1      
iter:  49  20:06:01  -7.04  -3.94  -357.815354    2      1      
iter:  50  20:09:58  -7.04  -3.83  -357.815217    2      1      
iter:  51  20:14:01  -7.05  -3.96  -357.815316    2      1      
iter:  52  20:18:05  -7.53  -3.97  -357.815300    2      1      
iter:  53  20:22:10  -7.12  -3.96  -357.815370    3      1      
iter:  54  20:26:04  -6.76  -4.00  -357.815367    2      1      
iter:  55  20:30:07  -6.77  -4.05  -357.815197    2      1      
iter:  56  20:34:09  -6.60  -3.98  -357.815225    3      1      
iter:  57  20:38:11  -6.61  -4.10  -357.815150    2      1      
iter:  58  20:42:13  -6.91  -4.27  -357.814810    3      1      
iter:  59  20:46:07  -7.36  -4.30  -357.814991    2      1      
iter:  60  20:50:07  -7.43  -4.41  -357.814887    2      1      

Converged after 60 iterations.

Dipole moment: (-56.809068, -54.444883, 0.181689) |e|*Ang

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

Kinetic:        +52.317251
Potential:     -255.656267
External:        +0.000000
XC:            -175.583219
Entropy (-ST):   -2.165903
Local:          +22.190299
--------------------------
Free energy:   -358.897839
Extrapolated:  -357.814887

Fermi level: -6.71220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.77471    0.14475
  0   345     -6.76068    0.13753
  0   346     -6.68126    0.09406
  0   347     -6.63464    0.07006

  1   344     -6.73893    0.25175
  1   345     -6.71003    0.21981
  1   346     -6.68490    0.19208
  1   347     -6.64946    0.15472



Forces in eV/Ang:
  0 O    -0.00002   -0.03156    0.91756
  1 Pd    0.00005    0.00410   -0.19194
  2 Pd    0.00003    0.03827    0.34353
  3 O    -1.43853   -0.00077   -0.73309
  4 O     1.43883   -0.00082   -0.73315
  5 O    -0.00112   -0.07003   -1.17366
  6 O     0.00041    0.00450    1.09327
  7 Pd   -0.00431   -0.02766    0.24926
  8 Pd   -0.00201    0.19580    0.64540
  9 O    -1.18714    0.00041    0.10781
 10 O     1.18711    0.00143    0.10727
 11 O    -0.00711    0.01677   -0.35822
 12 O     0.00215    0.02307    0.08272
 13 Pd   -0.00422   -0.00436   -0.09237
 14 Pd   -0.00140   -0.01620   -0.01590
 15 O     0.00038    0.00419   -0.00342
 16 O    -0.01610    0.00780    0.01351
 17 O    -0.00971   -0.03828    0.11869
 18 O     0.02334    0.00484    0.02028
 19 Pd    0.00277    0.03580    0.08523
 20 Ir   -0.04720   -0.03615   -0.84890
 21 O    -0.15618    0.23540    0.19443
 22 O     0.15221    0.23776    0.18420
 23 O    -0.00906    0.00033   -0.12140
 24 O    -0.00000    0.00239    0.89794
 25 Pd    0.00104   -0.00454   -0.19975
 26 Pd   -0.00002   -0.00226    0.34784
 27 O    -1.44499    0.01557   -0.72712
 28 O     1.44522    0.01535   -0.72720
 29 O    -0.00218    0.02987   -1.25860
 30 O     0.00062   -0.00484    1.13581
 31 Pd   -0.00336   -0.00647    0.24070
 32 Pd   -0.00640   -0.08467    0.56542
 33 O    -1.18826   -0.00889    0.07238
 34 O     1.19071   -0.00612    0.07257
 35 O    -0.00239   -0.02771   -0.33297
 36 O    -0.00444    0.06477   -0.04160
 37 Pd    0.00152    0.02575   -0.03221
 38 Pd    0.00209    0.00849    0.00277
 39 O     0.00715   -0.00838    0.00564
 40 O    -0.01103   -0.00490    0.00637
 41 O    -0.01070    0.05791    0.00255
 42 O    -0.00105    0.03344   -0.00377
 43 Pd    0.01562   -0.06349    0.05251
 44 Pd    0.01986    0.04329   -0.18791
 45 O    -0.06289   -0.32195    0.13883
 46 O     0.05002   -0.35532    0.12941
 47 O    -0.00340    0.01521   -0.00711
 48 O    -0.00047    0.02221    0.91828
 49 Pd    0.00087    0.01478   -0.19082
 50 Pd   -0.00013   -0.03724    0.35089
 51 O    -1.44795   -0.01375   -0.73101
 52 O     1.44816   -0.01355   -0.73114
 53 O    -0.00104    0.00949   -1.20326
 54 O     0.00092    0.00767    1.08160
 55 Pd   -0.00396    0.01265    0.27181
 56 Pd   -0.00116   -0.02239    0.45015
 57 O    -1.18857    0.01610    0.08888
 58 O     1.19057    0.01176    0.09012
 59 O    -0.00785    0.05583   -0.34500
 60 O     0.00979   -0.05300   -0.01751
 61 Pd   -0.00103    0.01518   -0.03966
 62 Pd   -0.00099    0.00843    0.00055
 63 O    -0.01427   -0.00951   -0.00246
 64 O     0.01059   -0.01347    0.00277
 65 O    -0.00371   -0.01189    0.02585
 66 O    -0.00625   -0.00818   -0.00910
 67 Pd    0.01241   -0.00252    0.00988
 68 Pd   -0.00230    0.03923    0.04069
 69 O    -0.05019   -0.08786    0.04034
 70 O     0.01739   -0.04173    0.03593
 71 O    -0.00215    0.00943   -0.01690
 72 N    -0.09157    0.79635    4.96549
 73 N     0.18248   -1.79178  -10.98672
 74 O     0.01775    0.87829    5.83690
 75 O     0.03047    0.18091    0.24347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220864    1.639188   23.948664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213933    1.823696   25.072816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242441    1.988076   26.248144    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219584    4.716629   23.024418    ( 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  22:03:33  -1.84   +inf  -359.051322    4      1      
iter:   2  22:07:18  -2.10  -2.24  -368.362427    36     1      
iter:   3  22:11:22  -2.45  -1.59  -359.242785    4      1      
iter:   4  22:15:24  -2.73  -2.08  -358.512637    4      1      
iter:   5  22:19:17  -2.96  -2.48  -358.314651    3      1      
iter:   6  22:23:03  -2.86  -2.56  -358.441875    4      1      
iter:   7  22:27:04  -3.39  -2.32  -358.331672    4      1      
iter:   8  22:31:05  -3.44  -2.54  -358.195998    4      1      
iter:   9  22:35:07  -3.86  -3.00  -358.253437    3      1      
iter:  10  22:39:00  -4.06  -2.52  -358.185957    3      1      
iter:  11  22:42:55  -4.32  -3.11  -358.185331    3      1      
iter:  12  22:46:57  -4.12  -3.02  -358.177429    3      1      
iter:  13  22:50:58  -3.44  -2.92  -358.167646    3      1      
iter:  14  22:54:45  -3.80  -3.04  -358.155480    3      1      
iter:  15  22:58:41  -4.09  -3.38  -358.157221    3      1      
iter:  16  23:02:43  -4.43  -3.44  -358.155583    3      1      
iter:  17  23:06:46  -4.87  -3.70  -358.155326    3      1      
iter:  18  23:10:48  -5.30  -3.95  -358.156501    2      1      
iter:  19  23:14:39  -5.52  -3.63  -358.156076    3      1      
iter:  20  23:18:34  -5.96  -3.97  -358.155615    3      1      
iter:  21  23:22:35  -6.14  -4.05  -358.155860    3      1      
iter:  22  23:26:37  -6.10  -4.05  -358.155935    2      1      
iter:  23  23:30:38  -6.27  -4.14  -358.155507    2      1      
iter:  24  23:34:32  -6.61  -4.16  -358.155834    2      1      
iter:  25  23:38:26  -6.68  -4.08  -358.155731    2      1      
iter:  26  23:42:28  -6.59  -4.21  -358.155695    2      1      
iter:  27  23:46:30  -6.82  -4.20  -358.155509    2      1      
iter:  28  23:50:32  -6.70  -4.23  -358.155769    2      1      
iter:  29  23:54:31  -6.86  -4.57  -358.155631    2      1      
iter:  30  23:58:13  -6.96  -4.65  -358.155521    2      1      
iter:  31  00:02:07  -7.10  -4.46  -358.155716    2      1      
iter:  32  00:06:04  -7.21  -4.54  -358.155694    2      1      
iter:  33  00:10:01  -7.50  -4.42  -358.155643    2      1      

Converged after 33 iterations.

Dipole moment: (-56.810639, -54.415627, -0.013199) |e|*Ang

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

Kinetic:        +53.090131
Potential:     -256.695442
External:        +0.000000
XC:            -175.669831
Entropy (-ST):   -2.165585
Local:          +22.202292
--------------------------
Free energy:   -359.238436
Extrapolated:  -358.155643

Fermi level: -6.87581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.93835    0.14477
  0   345     -6.92410    0.13743
  0   346     -6.84506    0.09416
  0   347     -6.79862    0.07024

  1   344     -6.90252    0.25172
  1   345     -6.87367    0.21984
  1   346     -6.84833    0.19187
  1   347     -6.81274    0.15438



Forces in eV/Ang:
  0 O    -0.00002   -0.03159    0.92198
  1 Pd    0.00005    0.00366   -0.19734
  2 Pd    0.00003    0.03817    0.33984
  3 O    -1.43897   -0.00098   -0.73210
  4 O     1.43927   -0.00103   -0.73216
  5 O    -0.00109   -0.07009   -1.17221
  6 O     0.00042    0.00433    1.08897
  7 Pd   -0.00431   -0.02792    0.24764
  8 Pd   -0.00204    0.19571    0.64320
  9 O    -1.18746    0.00015    0.10740
 10 O     1.18743    0.00117    0.10688
 11 O    -0.00712    0.01667   -0.36072
 12 O     0.00204    0.02331    0.08499
 13 Pd   -0.00424   -0.00477   -0.09097
 14 Pd   -0.00135   -0.01657   -0.01446
 15 O     0.00028    0.00407   -0.00391
 16 O    -0.01600    0.00770    0.01294
 17 O    -0.00981   -0.03596    0.11915
 18 O     0.02309    0.00467    0.01699
 19 Pd    0.00258    0.02946    0.08786
 20 Ir   -0.04495   -0.04772   -0.87819
 21 O    -0.15713    0.23531    0.20020
 22 O     0.15299    0.23773    0.19090
 23 O    -0.00813   -0.00100   -0.10449
 24 O    -0.00000    0.00247    0.90243
 25 Pd    0.00105   -0.00417   -0.20521
 26 Pd   -0.00002   -0.00199    0.34445
 27 O    -1.44535    0.01568   -0.72614
 28 O     1.44559    0.01545   -0.72622
 29 O    -0.00215    0.02980   -1.25711
 30 O     0.00061   -0.00471    1.13119
 31 Pd   -0.00337   -0.00637    0.23901
 32 Pd   -0.00639   -0.08390    0.56414
 33 O    -1.18851   -0.00876    0.07203
 34 O     1.19096   -0.00600    0.07223
 35 O    -0.00240   -0.02743   -0.33557
 36 O    -0.00470    0.06523   -0.04067
 37 Pd    0.00144    0.02337   -0.03067
 38 Pd    0.00206    0.00874    0.00295
 39 O     0.00690   -0.00826    0.00578
 40 O    -0.01080   -0.00477    0.00631
 41 O    -0.01035    0.05810   -0.00078
 42 O    -0.00107    0.03360   -0.00524
 43 Pd    0.01542   -0.05712    0.05575
 44 Pd    0.01964    0.04691   -0.16996
 45 O    -0.06292   -0.32236    0.14582
 46 O     0.05008   -0.35548    0.13763
 47 O    -0.00338    0.01371   -0.01294
 48 O    -0.00047    0.02212    0.92280
 49 Pd    0.00087    0.01495   -0.19616
 50 Pd   -0.00013   -0.03741    0.34753
 51 O    -1.44843   -0.01365   -0.72986
 52 O     1.44864   -0.01345   -0.72999
 53 O    -0.00103    0.00947   -1.20193
 54 O     0.00092    0.00772    1.07681
 55 Pd   -0.00396    0.01278    0.27011
 56 Pd   -0.00118   -0.02255    0.44885
 57 O    -1.18896    0.01625    0.08848
 58 O     1.19096    0.01192    0.08971
 59 O    -0.00789    0.05564   -0.34753
 60 O     0.00976   -0.05255   -0.01647
 61 Pd   -0.00101    0.01523   -0.03997
 62 Pd   -0.00097    0.00878    0.00089
 63 O    -0.01492   -0.00960   -0.00211
 64 O     0.01122   -0.01358    0.00295
 65 O    -0.00380   -0.01068    0.02361
 66 O    -0.00643   -0.00841   -0.01059
 67 Pd    0.01237   -0.00242    0.01705
 68 Pd   -0.00213    0.03246    0.04329
 69 O    -0.05281   -0.08722    0.03769
 70 O     0.02007   -0.04123    0.03345
 71 O    -0.00204    0.01231   -0.02127
 72 N    -0.06381    0.04018    0.05253
 73 N     0.23027   -0.11620   -0.17685
 74 O    -0.11488    0.09050    0.02678
 75 O     0.02870    0.16429    0.22730

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220228    1.640010   23.947817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215930    1.824235   25.078158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241006    1.989551   26.246494    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219773    4.716533   23.026476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:05  -3.70   +inf  -358.158430    3      1      
iter:   2  00:36:45  -4.09  -3.31  -358.274756    3      1      
iter:   3  00:40:45  -4.44  -2.49  -358.156651    3      1      
iter:   4  00:44:44  -4.48  -3.24  -358.168748    3      1      
iter:   5  00:48:42  -4.57  -2.92  -358.153280    3      1      
iter:   6  00:52:25  -5.05  -3.53  -358.151557    3      1      
iter:   7  00:55:59  -5.89  -3.88  -358.152556    3      1      
iter:   8  00:59:56  -6.32  -3.84  -358.151803    2      1      
iter:   9  01:03:56  -5.90  -4.06  -358.151618    2      1      
iter:  10  01:07:37  -5.38  -3.89  -358.151382    2      1      
iter:  11  01:11:28  -5.39  -4.20  -358.151645    2      1      
iter:  12  01:15:27  -6.00  -4.53  -358.151428    2      1      
iter:  13  01:19:26  -6.46  -4.08  -358.151564    2      1      
iter:  14  01:23:26  -6.66  -4.61  -358.151506    2      1      
iter:  15  01:27:26  -6.99  -4.58  -358.151578    2      1      
iter:  16  01:31:18  -7.50  -4.71  -358.151488    2      1      

Converged after 16 iterations.

Dipole moment: (-56.809912, -54.418099, 0.006712) |e|*Ang

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

Kinetic:        +52.822977
Potential:     -256.461988
External:        +0.000000
XC:            -175.629543
Entropy (-ST):   -2.166038
Local:          +22.200085
--------------------------
Free energy:   -359.234507
Extrapolated:  -358.151488

Fermi level: -6.85943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.92191    0.14473
  0   345     -6.90772    0.13743
  0   346     -6.82867    0.09415
  0   347     -6.78235    0.07029

  1   344     -6.88611    0.25169
  1   345     -6.85732    0.21988
  1   346     -6.83188    0.19180
  1   347     -6.79634    0.15435



Forces in eV/Ang:
  0 O    -0.00002   -0.03157    0.92108
  1 Pd    0.00005    0.00369   -0.19697
  2 Pd    0.00002    0.03818    0.33928
  3 O    -1.43894   -0.00094   -0.73231
  4 O     1.43924   -0.00099   -0.73237
  5 O    -0.00109   -0.07006   -1.17177
  6 O     0.00042    0.00433    1.08923
  7 Pd   -0.00431   -0.02783    0.24763
  8 Pd   -0.00204    0.19573    0.64346
  9 O    -1.18754    0.00021    0.10785
 10 O     1.18751    0.00123    0.10734
 11 O    -0.00713    0.01670   -0.36030
 12 O     0.00205    0.02310    0.08454
 13 Pd   -0.00425   -0.00462   -0.09144
 14 Pd   -0.00137   -0.01648   -0.01534
 15 O     0.00040    0.00405   -0.00380
 16 O    -0.01612    0.00768    0.01305
 17 O    -0.00996   -0.03599    0.11780
 18 O     0.02318    0.00450    0.01720
 19 Pd    0.00242    0.03041    0.08720
 20 Ir   -0.04401   -0.04661   -0.87407
 21 O    -0.15734    0.23599    0.19962
 22 O     0.15323    0.23826    0.18998
 23 O    -0.00859   -0.00101   -0.10693
 24 O    -0.00000    0.00245    0.90150
 25 Pd    0.00105   -0.00420   -0.20479
 26 Pd   -0.00002   -0.00205    0.34390
 27 O    -1.44533    0.01564   -0.72635
 28 O     1.44557    0.01542   -0.72643
 29 O    -0.00215    0.02981   -1.25661
 30 O     0.00062   -0.00474    1.13154
 31 Pd   -0.00337   -0.00645    0.23904
 32 Pd   -0.00639   -0.08403    0.56429
 33 O    -1.18862   -0.00884    0.07253
 34 O     1.19107   -0.00608    0.07272
 35 O    -0.00240   -0.02747   -0.33512
 36 O    -0.00466    0.06537   -0.04063
 37 Pd    0.00147    0.02334   -0.03130
 38 Pd    0.00208    0.00862    0.00233
 39 O     0.00699   -0.00825    0.00576
 40 O    -0.01090   -0.00478    0.00631
 41 O    -0.01032    0.05827   -0.00117
 42 O    -0.00106    0.03358   -0.00529
 43 Pd    0.01525   -0.05707    0.05559
 44 Pd    0.01839    0.03966   -0.12795
 45 O    -0.06372   -0.32147    0.14566
 46 O     0.05121   -0.35380    0.13745
 47 O    -0.00345    0.01408   -0.01126
 48 O    -0.00047    0.02215    0.92188
 49 Pd    0.00087    0.01493   -0.19573
 50 Pd   -0.00013   -0.03738    0.34697
 51 O    -1.44840   -0.01364   -0.73008
 52 O     1.44861   -0.01344   -0.73021
 53 O    -0.00102    0.00947   -1.20155
 54 O     0.00093    0.00776    1.07714
 55 Pd   -0.00396    0.01278    0.27012
 56 Pd   -0.00118   -0.02253    0.44900
 57 O    -1.18903    0.01625    0.08895
 58 O     1.19103    0.01192    0.09019
 59 O    -0.00791    0.05566   -0.34716
 60 O     0.00974   -0.05293   -0.01709
 61 Pd   -0.00091    0.01554   -0.04017
 62 Pd   -0.00099    0.00877    0.00026
 63 O    -0.01472   -0.00959   -0.00224
 64 O     0.01101   -0.01354    0.00285
 65 O    -0.00375   -0.01076    0.02176
 66 O    -0.00633   -0.00827   -0.01097
 67 Pd    0.01231   -0.00338    0.01743
 68 Pd   -0.00204    0.03291    0.04382
 69 O    -0.05174   -0.08695    0.04115
 70 O     0.01928   -0.04159    0.03719
 71 O    -0.00209    0.01184   -0.01944
 72 N    -0.04561    0.13057    0.73510
 73 N     0.16825   -0.32339   -1.40966
 74 O    -0.09081    0.15974    0.59320
 75 O     0.02447    0.17690    0.17559

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219334    1.642938   23.956866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218597    1.822065   25.068171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238814    1.993395   26.252989    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220037    4.716333   23.029418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:26:05  -2.82   +inf  -358.584954    4      1      
iter:   2  03:30:05  -2.14  -2.22  -374.206409    37     1      
iter:   3  03:33:54  -2.45  -1.51  -358.945089    35     1      
iter:   4  03:37:28  -3.04  -2.11  -358.287115    4      1      
iter:   5  03:41:27  -3.67  -2.53  -358.222971    3      1      
iter:   6  03:45:26  -3.76  -2.62  -358.178400    3      1      
iter:   7  03:49:25  -4.33  -2.91  -358.160289    2      1      
iter:   8  03:53:23  -4.21  -3.10  -358.152009    3      1      
iter:   9  03:57:10  -4.36  -3.45  -358.160316    3      1      
iter:  10  04:00:56  -4.65  -2.99  -358.148943    3      1      
iter:  11  04:04:55  -5.11  -3.67  -358.148005    3      1      
iter:  12  04:08:54  -5.29  -3.38  -358.149329    3      1      
iter:  13  04:12:53  -5.05  -3.55  -358.146854    3      1      
iter:  14  04:16:40  -4.65  -3.81  -358.145929    3      1      
iter:  15  04:20:17  -4.63  -3.64  -358.146512    3      1      
iter:  16  04:24:16  -5.46  -3.71  -358.146644    3      1      
iter:  17  04:28:15  -5.47  -3.88  -358.145822    3      1      
iter:  18  04:32:14  -5.72  -4.16  -358.145950    2      1      
iter:  19  04:36:06  -5.98  -4.17  -358.146421    2      1      
iter:  20  04:39:39  -6.41  -3.86  -358.146154    2      1      
iter:  21  04:43:38  -6.65  -4.10  -358.146060    2      1      
iter:  22  04:47:38  -6.50  -4.10  -358.146385    2      1      
iter:  23  04:51:38  -6.56  -4.03  -358.146241    2      1      
iter:  24  04:55:37  -6.72  -3.98  -358.145974    2      1      
iter:  25  04:59:35  -7.41  -4.48  -358.145999    2      1      

Converged after 25 iterations.

Dipole moment: (-56.810112, -54.410227, -0.049588) |e|*Ang

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

Kinetic:        +53.683454
Potential:     -257.155938
External:        +0.000000
XC:            -175.782971
Entropy (-ST):   -2.166184
Local:          +22.192548
--------------------------
Free energy:   -359.229091
Extrapolated:  -358.145999

Fermi level: -6.90566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96846    0.14490
  0   345     -6.95391    0.13741
  0   346     -6.87479    0.09409
  0   347     -6.82844    0.07023

  1   344     -6.93252    0.25188
  1   345     -6.90348    0.21980
  1   346     -6.87845    0.19218
  1   347     -6.84300    0.15479



Forces in eV/Ang:
  0 O    -0.00003   -0.03157    0.92282
  1 Pd    0.00005    0.00360   -0.19733
  2 Pd    0.00002    0.03818    0.33993
  3 O    -1.43862   -0.00100   -0.73317
  4 O     1.43892   -0.00105   -0.73324
  5 O    -0.00109   -0.07000   -1.17280
  6 O     0.00044    0.00445    1.09553
  7 Pd   -0.00432   -0.02797    0.24913
  8 Pd   -0.00204    0.19579    0.64445
  9 O    -1.18745    0.00005    0.10762
 10 O     1.18743    0.00107    0.10713
 11 O    -0.00722    0.01676   -0.36026
 12 O     0.00225    0.02235    0.08516
 13 Pd   -0.00428   -0.00439   -0.09097
 14 Pd   -0.00130   -0.01637   -0.01402
 15 O     0.00036    0.00393   -0.00380
 16 O    -0.01604    0.00755    0.01311
 17 O    -0.01014   -0.03572    0.11581
 18 O     0.02378    0.00430    0.01527
 19 Pd    0.00248    0.02936    0.08726
 20 Ir   -0.04322   -0.04889   -0.88428
 21 O    -0.16059    0.23655    0.21126
 22 O     0.15635    0.23913    0.20199
 23 O    -0.00824   -0.00111   -0.10950
 24 O    -0.00001    0.00246    0.90334
 25 Pd    0.00105   -0.00411   -0.20515
 26 Pd   -0.00003   -0.00200    0.34459
 27 O    -1.44501    0.01571   -0.72717
 28 O     1.44525    0.01548   -0.72725
 29 O    -0.00218    0.02979   -1.25799
 30 O     0.00065   -0.00463    1.13778
 31 Pd   -0.00338   -0.00628    0.24049
 32 Pd   -0.00640   -0.08389    0.56553
 33 O    -1.18855   -0.00868    0.07240
 34 O     1.19100   -0.00591    0.07259
 35 O    -0.00242   -0.02736   -0.33517
 36 O    -0.00458    0.06514   -0.03865
 37 Pd    0.00137    0.02317   -0.03019
 38 Pd    0.00208    0.00872    0.00394
 39 O     0.00690   -0.00815    0.00598
 40 O    -0.01077   -0.00471    0.00665
 41 O    -0.01126    0.05730   -0.00079
 42 O    -0.00097    0.03421   -0.00689
 43 Pd    0.01513   -0.05454    0.05600
 44 Pd    0.01712    0.03423   -0.06111
 45 O    -0.06798   -0.31758    0.15494
 46 O     0.05591   -0.34967    0.14833
 47 O    -0.00305    0.01234   -0.01311
 48 O    -0.00047    0.02213    0.92371
 49 Pd    0.00087    0.01494   -0.19614
 50 Pd   -0.00013   -0.03741    0.34759
 51 O    -1.44809   -0.01365   -0.73095
 52 O     1.44830   -0.01345   -0.73108
 53 O    -0.00101    0.00944   -1.20317
 54 O     0.00095    0.00750    1.08331
 55 Pd   -0.00396    0.01274    0.27163
 56 Pd   -0.00118   -0.02272    0.45007
 57 O    -1.18901    0.01623    0.08873
 58 O     1.19101    0.01191    0.08998
 59 O    -0.00802    0.05547   -0.34696
 60 O     0.00985   -0.05314   -0.01847
 61 Pd   -0.00089    0.01511   -0.03830
 62 Pd   -0.00093    0.00863    0.00154
 63 O    -0.01469   -0.00963   -0.00256
 64 O     0.01103   -0.01356    0.00260
 65 O    -0.00403   -0.00981    0.02481
 66 O    -0.00556   -0.00861   -0.01293
 67 Pd    0.01219   -0.00453    0.01789
 68 Pd   -0.00187    0.02752    0.03842
 69 O    -0.05504   -0.09034    0.03733
 70 O     0.02287   -0.04538    0.03332
 71 O    -0.00207    0.01338   -0.02230
 72 N     0.00304   -0.24894   -1.63901
 73 N     0.16775    0.27617    2.15606
 74 O    -0.08246   -0.05948   -0.79329
 75 O     0.01643    0.18656    0.09881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218605    1.644638   23.956708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221492    1.822144   25.070703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236448    1.997109   26.256263    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220268    4.715902   23.032241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:52:27  -3.46   +inf  -358.849225    4      1      
iter:   2  05:56:16  -1.94  -2.11  -388.118176    3      1      
iter:   3  06:00:17  -2.31  -1.38  -358.402905    4      1      
iter:   4  06:04:17  -3.08  -2.38  -358.203496    3      1      
iter:   5  06:08:16  -3.40  -2.76  -358.163196    2      1      
iter:   6  06:12:16  -4.29  -3.01  -358.155312    3      1      
iter:   7  06:16:14  -4.81  -3.32  -358.156155    2      1      
iter:   8  06:20:15  -5.06  -3.19  -358.156165    3      1      
iter:   9  06:23:54  -5.51  -3.20  -358.153778    2      1      
iter:  10  06:27:42  -5.47  -3.28  -358.150169    3      1      
iter:  11  06:31:42  -5.55  -3.62  -358.149681    3      1      
iter:  12  06:35:41  -5.72  -3.67  -358.148572    3      1      
iter:  13  06:39:41  -5.91  -4.18  -358.148449    2      1      
iter:  14  06:43:40  -6.33  -4.40  -358.148640    2      1      
iter:  15  06:47:16  -6.56  -4.29  -358.148383    3      1      
iter:  16  06:50:54  -6.95  -4.25  -358.148467    2      1      
iter:  17  06:54:54  -6.96  -4.49  -358.148405    3      1      
iter:  18  06:58:54  -6.85  -4.23  -358.148526    2      1      
iter:  19  07:02:53  -7.11  -4.70  -358.148423    2      1      
iter:  20  07:06:52  -7.49  -4.74  -358.148480    2      1      

Converged after 20 iterations.

Dipole moment: (-56.808594, -54.409279, -0.050505) |e|*Ang

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

Kinetic:        +53.334821
Potential:     -256.923280
External:        +0.000000
XC:            -175.669748
Entropy (-ST):   -2.166706
Local:          +22.193079
--------------------------
Free energy:   -359.231833
Extrapolated:  -358.148480

Fermi level: -6.90722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96977    0.14477
  0   345     -6.95541    0.13738
  0   346     -6.87653    0.09419
  0   347     -6.83037    0.07040

  1   344     -6.93398    0.25179
  1   345     -6.90512    0.21990
  1   346     -6.87969    0.19183
  1   347     -6.84425    0.15448



Forces in eV/Ang:
  0 O    -0.00002   -0.03147    0.92407
  1 Pd    0.00005    0.00365   -0.19687
  2 Pd    0.00002    0.03826    0.33986
  3 O    -1.43914   -0.00092   -0.73173
  4 O     1.43944   -0.00097   -0.73180
  5 O    -0.00110   -0.06998   -1.17297
  6 O     0.00043    0.00450    1.09073
  7 Pd   -0.00433   -0.02792    0.24824
  8 Pd   -0.00205    0.19587    0.64350
  9 O    -1.18771    0.00020    0.10837
 10 O     1.18768    0.00122    0.10786
 11 O    -0.00716    0.01685   -0.36048
 12 O     0.00213    0.02314    0.08499
 13 Pd   -0.00431   -0.00403   -0.09053
 14 Pd   -0.00133   -0.01630   -0.01415
 15 O     0.00072    0.00410   -0.00345
 16 O    -0.01641    0.00775    0.01340
 17 O    -0.01010   -0.03525    0.11563
 18 O     0.02329    0.00507    0.01701
 19 Pd    0.00247    0.02918    0.08547
 20 Ir   -0.04243   -0.04756   -0.87908
 21 O    -0.15925    0.23703    0.20341
 22 O     0.15494    0.23960    0.19422
 23 O    -0.00818   -0.00086   -0.10781
 24 O    -0.00000    0.00242    0.90459
 25 Pd    0.00105   -0.00415   -0.20462
 26 Pd   -0.00002   -0.00205    0.34449
 27 O    -1.44552    0.01566   -0.72573
 28 O     1.44576    0.01543   -0.72581
 29 O    -0.00216    0.02975   -1.25794
 30 O     0.00063   -0.00471    1.13297
 31 Pd   -0.00338   -0.00634    0.23959
 32 Pd   -0.00639   -0.08393    0.56451
 33 O    -1.18889   -0.00884    0.07306
 34 O     1.19134   -0.00607    0.07324
 35 O    -0.00243   -0.02744   -0.33545
 36 O    -0.00463    0.06558   -0.03912
 37 Pd    0.00141    0.02214   -0.03011
 38 Pd    0.00210    0.00857    0.00385
 39 O     0.00744   -0.00833    0.00630
 40 O    -0.01135   -0.00492    0.00683
 41 O    -0.01087    0.05875   -0.00255
 42 O    -0.00105    0.03394   -0.00509
 43 Pd    0.01506   -0.05355    0.05484
 44 Pd    0.01586    0.02514   -0.02471
 45 O    -0.06674   -0.31756    0.15021
 46 O     0.05503   -0.34880    0.14325
 47 O    -0.00331    0.01340   -0.01596
 48 O    -0.00047    0.02210    0.92488
 49 Pd    0.00087    0.01490   -0.19565
 50 Pd   -0.00013   -0.03744    0.34750
 51 O    -1.44860   -0.01369   -0.72947
 52 O     1.44881   -0.01349   -0.72960
 53 O    -0.00102    0.00944   -1.20300
 54 O     0.00094    0.00754    1.07872
 55 Pd   -0.00397    0.01278    0.27071
 56 Pd   -0.00118   -0.02282    0.44960
 57 O    -1.18921    0.01623    0.08945
 58 O     1.19122    0.01191    0.09068
 59 O    -0.00795    0.05547   -0.34734
 60 O     0.00976   -0.05365   -0.01752
 61 Pd   -0.00076    0.01611   -0.03825
 62 Pd   -0.00093    0.00866    0.00138
 63 O    -0.01412   -0.00952   -0.00176
 64 O     0.01040   -0.01345    0.00327
 65 O    -0.00384   -0.01117    0.02340
 66 O    -0.00620   -0.00922   -0.01106
 67 Pd    0.01213   -0.00541    0.01593
 68 Pd   -0.00187    0.02795    0.03957
 69 O    -0.05356   -0.08965    0.03920
 70 O     0.02173   -0.04539    0.03531
 71 O    -0.00206    0.01204   -0.02390
 72 N     0.02967   -0.19702   -1.18766
 73 N     0.11134    0.22164    1.73869
 74 O    -0.04448   -0.07640   -0.74989
 75 O     0.00965    0.19439    0.05579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218160    1.646759   23.958901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224184    1.822248   25.071675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.234188    2.001172   26.260334    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220427    4.715381   23.034871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:44:36  -3.69   +inf  -358.152958    3      1      
iter:   2  07:48:09  -3.88  -3.11  -358.412728    3      1      
iter:   3  07:51:43  -3.89  -2.34  -358.211153    3      1      
iter:   4  07:55:20  -4.45  -2.59  -358.144834    3      1      
iter:   5  07:59:20  -4.85  -3.68  -358.146742    3      1      
iter:   6  08:03:19  -4.99  -3.41  -358.142902    2      1      
iter:   7  08:07:18  -5.42  -3.88  -358.144290    3      1      
iter:   8  08:11:11  -6.19  -3.76  -358.144303    2      1      
iter:   9  08:14:44  -6.16  -3.72  -358.143746    3      1      
iter:  10  08:18:31  -6.44  -3.70  -358.143562    2      1      
iter:  11  08:22:29  -6.73  -4.13  -358.143457    3      1      
iter:  12  08:26:27  -6.05  -4.43  -358.143193    3      1      
iter:  13  08:30:26  -6.69  -4.40  -358.143377    2      1      
iter:  14  08:34:23  -6.18  -4.26  -358.143378    2      1      
iter:  15  08:37:56  -6.34  -4.40  -358.143127    2      1      
iter:  16  08:41:42  -7.12  -4.23  -358.143142    2      1      
iter:  17  08:45:41  -7.21  -4.52  -358.143251    2      1      
iter:  18  08:49:41  -7.61  -4.77  -358.143212    2      1      

Converged after 18 iterations.

Dipole moment: (-56.807912, -54.407238, -0.059882) |e|*Ang

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

Kinetic:        +52.949575
Potential:     -256.604896
External:        +0.000000
XC:            -175.595728
Entropy (-ST):   -2.167311
Local:          +22.191492
--------------------------
Free energy:   -359.226867
Extrapolated:  -358.143212

Fermi level: -6.91553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.97795    0.14470
  0   345     -6.96365    0.13734
  0   346     -6.88482    0.09418
  0   347     -6.83891    0.07051

  1   344     -6.94225    0.25174
  1   345     -6.91348    0.21994
  1   346     -6.88786    0.19167
  1   347     -6.85246    0.15437



Forces in eV/Ang:
  0 O    -0.00003   -0.03162    0.92273
  1 Pd    0.00005    0.00346   -0.19682
  2 Pd    0.00002    0.03798    0.34012
  3 O    -1.43905   -0.00106   -0.73120
  4 O     1.43935   -0.00111   -0.73126
  5 O    -0.00108   -0.07008   -1.17130
  6 O     0.00043    0.00409    1.08765
  7 Pd   -0.00432   -0.02801    0.24729
  8 Pd   -0.00206    0.19543    0.64303
  9 O    -1.18756    0.00001    0.10770
 10 O     1.18754    0.00103    0.10720
 11 O    -0.00712    0.01653   -0.36021
 12 O     0.00203    0.02254    0.08423
 13 Pd   -0.00431   -0.00417   -0.09192
 14 Pd   -0.00136   -0.01666   -0.01528
 15 O     0.00046    0.00394   -0.00397
 16 O    -0.01617    0.00758    0.01289
 17 O    -0.01014   -0.03559    0.11269
 18 O     0.02317    0.00458    0.01708
 19 Pd    0.00240    0.02953    0.08734
 20 Ir   -0.04161   -0.04770   -0.87812
 21 O    -0.15928    0.23811    0.20476
 22 O     0.15496    0.24074    0.19593
 23 O    -0.00807   -0.00171   -0.10636
 24 O    -0.00000    0.00247    0.90314
 25 Pd    0.00105   -0.00433   -0.20475
 26 Pd   -0.00002   -0.00191    0.34468
 27 O    -1.44539    0.01556   -0.72536
 28 O     1.44563    0.01533   -0.72544
 29 O    -0.00215    0.02979   -1.25616
 30 O     0.00061   -0.00459    1.13016
 31 Pd   -0.00337   -0.00648    0.23873
 32 Pd   -0.00640   -0.08373    0.56395
 33 O    -1.18866   -0.00889    0.07242
 34 O     1.19111   -0.00611    0.07261
 35 O    -0.00241   -0.02730   -0.33496
 36 O    -0.00463    0.06612   -0.03965
 37 Pd    0.00147    0.02173   -0.03119
 38 Pd    0.00209    0.00878    0.00280
 39 O     0.00731   -0.00821    0.00568
 40 O    -0.01126   -0.00483    0.00621
 41 O    -0.01048    0.05930   -0.00376
 42 O    -0.00109    0.03376   -0.00491
 43 Pd    0.01491   -0.05334    0.05706
 44 Pd    0.01477    0.01726    0.01878
 45 O    -0.06815   -0.31661    0.15286
 46 O     0.05675   -0.34728    0.14609
 47 O    -0.00354    0.01332   -0.01456
 48 O    -0.00047    0.02220    0.92359
 49 Pd    0.00087    0.01525   -0.19568
 50 Pd   -0.00013   -0.03728    0.34787
 51 O    -1.44848   -0.01344   -0.72902
 52 O     1.44869   -0.01324   -0.72915
 53 O    -0.00101    0.00947   -1.20120
 54 O     0.00093    0.00785    1.07534
 55 Pd   -0.00396    0.01301    0.26982
 56 Pd   -0.00119   -0.02254    0.44891
 57 O    -1.18904    0.01647    0.08881
 58 O     1.19104    0.01214    0.09006
 59 O    -0.00790    0.05564   -0.34701
 60 O     0.00966   -0.05326   -0.01801
 61 Pd   -0.00060    0.01671   -0.03930
 62 Pd   -0.00098    0.00878    0.00040
 63 O    -0.01455   -0.00943   -0.00218
 64 O     0.01080   -0.01333    0.00284
 65 O    -0.00377   -0.01066    0.02195
 66 O    -0.00636   -0.00867   -0.01114
 67 Pd    0.01195   -0.00601    0.01879
 68 Pd   -0.00172    0.02766    0.04234
 69 O    -0.05417   -0.09034    0.04509
 70 O     0.02270   -0.04667    0.04153
 71 O    -0.00203    0.01299   -0.02186
 72 N     0.05642   -0.24328   -1.35599
 73 N     0.05936    0.30478    2.13316
 74 O    -0.02269   -0.13294   -0.99534
 75 O     0.00575    0.20521    0.00479

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218092    1.648545   23.959973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226253    1.823275   25.075933    ( 0.0000,  0.0000,  0.0000)
  74 O      3.232160    2.004906   26.262744    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220503    4.714769   23.036868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:27:48  -3.79   +inf  -358.200013    3      1      
iter:   2  09:31:48  -3.05  -2.67  -361.167024    3      1      
iter:   3  09:35:48  -3.39  -1.82  -358.161214    3      1      
iter:   4  09:39:47  -4.17  -2.96  -358.152639    3      1      
iter:   5  09:43:44  -4.63  -3.20  -358.147831    2      1      
iter:   6  09:47:16  -4.97  -3.66  -358.148684    3      1      
iter:   7  09:50:59  -5.67  -3.79  -358.148137    2      1      
iter:   8  09:54:59  -5.71  -3.93  -358.147571    3      1      
iter:   9  09:58:58  -5.69  -4.23  -358.147625    3      1      
iter:  10  10:02:57  -5.86  -3.96  -358.147234    3      1      
iter:  11  10:06:51  -6.61  -4.37  -358.147133    2      1      
iter:  12  10:10:23  -6.93  -4.42  -358.147328    2      1      
iter:  13  10:14:18  -6.68  -4.45  -358.147126    3      1      
iter:  14  10:18:17  -6.93  -4.50  -358.147059    2      1      
iter:  15  10:22:16  -7.12  -4.28  -358.147118    2      1      
iter:  16  10:26:15  -7.44  -4.63  -358.147156    2      1      

Converged after 16 iterations.

Dipole moment: (-56.807119, -54.407312, -0.055540) |e|*Ang

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

Kinetic:        +52.518111
Potential:     -256.261833
External:        +0.000000
XC:            -175.514544
Entropy (-ST):   -2.167507
Local:          +22.194862
--------------------------
Free energy:   -359.230910
Extrapolated:  -358.147156

Fermi level: -6.91172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.97421    0.14474
  0   345     -6.95983    0.13734
  0   346     -6.88097    0.09416
  0   347     -6.83510    0.07051

  1   344     -6.93850    0.25180
  1   345     -6.90968    0.21995
  1   346     -6.88414    0.19177
  1   347     -6.84879    0.15452



Forces in eV/Ang:
  0 O    -0.00003   -0.03148    0.92252
  1 Pd    0.00005    0.00359   -0.19716
  2 Pd    0.00002    0.03824    0.33958
  3 O    -1.43861   -0.00096   -0.73131
  4 O     1.43891   -0.00101   -0.73138
  5 O    -0.00109   -0.07003   -1.17168
  6 O     0.00043    0.00438    1.08832
  7 Pd   -0.00433   -0.02786    0.24780
  8 Pd   -0.00205    0.19572    0.64342
  9 O    -1.18764    0.00013    0.10775
 10 O     1.18762    0.00115    0.10724
 11 O    -0.00714    0.01678   -0.35934
 12 O     0.00205    0.02245    0.08426
 13 Pd   -0.00435   -0.00383   -0.09025
 14 Pd   -0.00135   -0.01644   -0.01428
 15 O     0.00032    0.00399   -0.00361
 16 O    -0.01602    0.00763    0.01325
 17 O    -0.01021   -0.03596    0.11416
 18 O     0.02322    0.00466    0.01743
 19 Pd    0.00243    0.02945    0.08733
 20 Ir   -0.04096   -0.04532   -0.88448
 21 O    -0.15933    0.23788    0.20412
 22 O     0.15496    0.24064    0.19559
 23 O    -0.00784   -0.00156   -0.10695
 24 O    -0.00000    0.00243    0.90304
 25 Pd    0.00105   -0.00412   -0.20499
 26 Pd   -0.00002   -0.00202    0.34421
 27 O    -1.44503    0.01571   -0.72537
 28 O     1.44527    0.01548   -0.72545
 29 O    -0.00215    0.02977   -1.25673
 30 O     0.00062   -0.00469    1.13046
 31 Pd   -0.00338   -0.00629    0.23918
 32 Pd   -0.00640   -0.08388    0.56420
 33 O    -1.18879   -0.00875    0.07247
 34 O     1.19124   -0.00598    0.07267
 35 O    -0.00242   -0.02741   -0.33408
 36 O    -0.00461    0.06621   -0.03929
 37 Pd    0.00146    0.02140   -0.02978
 38 Pd    0.00211    0.00870    0.00375
 39 O     0.00725   -0.00798    0.00600
 40 O    -0.01120   -0.00464    0.00649
 41 O    -0.01069    0.05924   -0.00395
 42 O    -0.00108    0.03379   -0.00495
 43 Pd    0.01491   -0.05255    0.05758
 44 Pd    0.01405    0.01139    0.05176
 45 O    -0.06913   -0.31501    0.15250
 46 O     0.05790   -0.34550    0.14608
 47 O    -0.00348    0.01340   -0.01510
 48 O    -0.00047    0.02210    0.92332
 49 Pd    0.00087    0.01491   -0.19598
 50 Pd   -0.00013   -0.03745    0.34724
 51 O    -1.44808   -0.01370   -0.72909
 52 O     1.44829   -0.01349   -0.72922
 53 O    -0.00100    0.00947   -1.20165
 54 O     0.00093    0.00765    1.07618
 55 Pd   -0.00396    0.01271    0.27030
 56 Pd   -0.00119   -0.02279    0.44953
 57 O    -1.18914    0.01621    0.08887
 58 O     1.19114    0.01188    0.09012
 59 O    -0.00792    0.05551   -0.34615
 60 O     0.00966   -0.05350   -0.01842
 61 Pd   -0.00057    0.01683   -0.03787
 62 Pd   -0.00095    0.00864    0.00155
 63 O    -0.01466   -0.00970   -0.00190
 64 O     0.01092   -0.01357    0.00310
 65 O    -0.00387   -0.01040    0.02482
 66 O    -0.00634   -0.00879   -0.01101
 67 Pd    0.01187   -0.00676    0.01845
 68 Pd   -0.00165    0.02682    0.04200
 69 O    -0.05498   -0.09185    0.04496
 70 O     0.02369   -0.04842    0.04144
 71 O    -0.00203    0.01269   -0.02270
 72 N     0.07635   -0.19264   -0.96861
 73 N     0.02942    0.25870    1.69360
 74 O    -0.01161   -0.13226   -0.89493
 75 O     0.00481    0.21138   -0.02879

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O  N                  
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218361    1.650396   23.962349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227909    1.824691   25.080034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230232    2.008430   26.264515    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220539    4.714167   23.038313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:39:19  -3.88   +inf  -358.169782    3      1      
iter:   2  11:42:53  -3.47  -2.89  -359.305797    3      1      
iter:   3  11:46:28  -3.69  -2.01  -358.160038    3      1      
iter:   4  11:50:25  -4.52  -3.04  -358.150750    3      1      
iter:   5  11:54:32  -5.21  -3.66  -358.149497    2      1      
iter:   6  11:58:33  -5.48  -3.81  -358.149807    3      1      
iter:   7  12:02:35  -6.01  -4.13  -358.149566    2      1      
iter:   8  12:06:36  -6.10  -4.29  -358.149376    3      1      
iter:   9  12:10:37  -6.06  -4.49  -358.149414    2      1      
iter:  10  12:14:27  -6.26  -4.26  -358.149308    2      1      
iter:  11  12:18:00  -7.04  -4.52  -358.149303    2      1      
iter:  12  12:21:40  -7.17  -4.85  -358.149299    2      1      
iter:  13  12:25:43  -7.42  -4.85  -358.149295    2      1      

Converged after 13 iterations.

Dipole moment: (-56.806623, -54.405576, -0.052017) |e|*Ang

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

Kinetic:        +52.400427
Potential:     -256.167880
External:        +0.000000
XC:            -175.495401
Entropy (-ST):   -2.167736
Local:          +22.197427
--------------------------
Free energy:   -359.233163
Extrapolated:  -358.149295

Fermi level: -6.90936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.97169    0.14466
  0   345     -6.95746    0.13733
  0   346     -6.87893    0.09433
  0   347     -6.83298    0.07062

  1   344     -6.93618    0.25184
  1   345     -6.90742    0.22007
  1   346     -6.88163    0.19161
  1   347     -6.84628    0.15437



Forces in eV/Ang:
  0 O    -0.00003   -0.03146    0.92236
  1 Pd    0.00005    0.00345   -0.19810
  2 Pd    0.00002    0.03820    0.33858
  3 O    -1.43918   -0.00107   -0.73177
  4 O     1.43948   -0.00112   -0.73183
  5 O    -0.00108   -0.07002   -1.17143
  6 O     0.00043    0.00442    1.08414
  7 Pd   -0.00432   -0.02781    0.24580
  8 Pd   -0.00207    0.19586    0.64188
  9 O    -1.18752    0.00013    0.10738
 10 O     1.18750    0.00115    0.10688
 11 O    -0.00711    0.01691   -0.36017
 12 O     0.00197    0.02260    0.08404
 13 Pd   -0.00434   -0.00367   -0.09188
 14 Pd   -0.00139   -0.01630   -0.01519
 15 O     0.00035    0.00414   -0.00396
 16 O    -0.01606    0.00780    0.01297
 17 O    -0.01023   -0.03564    0.11272
 18 O     0.02308    0.00462    0.01797
 19 Pd    0.00239    0.03047    0.08904
 20 Ir   -0.04027   -0.04459   -0.88178
 21 O    -0.15960    0.23879    0.20528
 22 O     0.15519    0.24165    0.19716
 23 O    -0.00761   -0.00176   -0.10743
 24 O     0.00000    0.00247    0.90289
 25 Pd    0.00105   -0.00400   -0.20584
 26 Pd   -0.00002   -0.00191    0.34321
 27 O    -1.44561    0.01579   -0.72580
 28 O     1.44584    0.01556   -0.72587
 29 O    -0.00214    0.02976   -1.25644
 30 O     0.00062   -0.00466    1.12604
 31 Pd   -0.00337   -0.00627    0.23724
 32 Pd   -0.00641   -0.08386    0.56240
 33 O    -1.18870   -0.00866    0.07213
 34 O     1.19115   -0.00589    0.07232
 35 O    -0.00241   -0.02745   -0.33490
 36 O    -0.00465    0.06677   -0.03975
 37 Pd    0.00148    0.02147   -0.03071
 38 Pd    0.00211    0.00841    0.00308
 39 O     0.00737   -0.00802    0.00563
 40 O    -0.01132   -0.00469    0.00618
 41 O    -0.01069    0.05963   -0.00459
 42 O    -0.00113    0.03380   -0.00379
 43 Pd    0.01488   -0.05236    0.05907
 44 Pd    0.01340    0.00672    0.08256
 45 O    -0.07002   -0.31412    0.15378
 46 O     0.05890   -0.34438    0.14771
 47 O    -0.00343    0.01378   -0.01447
 48 O    -0.00047    0.02205    0.92323
 49 Pd    0.00087    0.01491   -0.19686
 50 Pd   -0.00013   -0.03753    0.34622
 51 O    -1.44868   -0.01366   -0.72949
 52 O     1.44889   -0.01346   -0.72961
 53 O    -0.00100    0.00946   -1.20158
 54 O     0.00093    0.00757    1.07165
 55 Pd   -0.00396    0.01264    0.26817
 56 Pd   -0.00120   -0.02292    0.44772
 57 O    -1.18902    0.01612    0.08845
 58 O     1.19102    0.01179    0.08969
 59 O    -0.00790    0.05540   -0.34704
 60 O     0.00963   -0.05406   -0.01886
 61 Pd   -0.00046    0.01662   -0.03872
 62 Pd   -0.00099    0.00879    0.00061
 63 O    -0.01453   -0.00977   -0.00218
 64 O     0.01076   -0.01365    0.00286
 65 O    -0.00358   -0.01102    0.02205
 66 O    -0.00649   -0.00873   -0.01054
 67 Pd    0.01181   -0.00791    0.02093
 68 Pd   -0.00162    0.02680    0.04390
 69 O    -0.05573   -0.09335    0.04942
 70 O     0.02455   -0.05017    0.04602
 71 O    -0.00200    0.01245   -0.02152
 72 N     0.08704   -0.17322   -0.77210
 73 N     0.01533    0.22553    1.39259
 74 O    -0.00726   -0.12259   -0.75812
 75 O     0.00563    0.21922   -0.06300

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.218844    1.652101   23.965008    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229351    1.826361   25.084077    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228380    2.011767   26.266297    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220557    4.713638   23.039196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:31:59  -3.75   +inf  -358.411450    3      1      
iter:   2  13:35:33  -2.35  -2.32  -371.005691    4      1      
iter:   3  13:39:07  -2.75  -1.55  -358.355923    4      1      
iter:   4  13:43:03  -3.36  -2.42  -358.182188    4      1      
iter:   5  13:47:03  -4.02  -2.84  -358.165751    3      1      
iter:   6  13:51:03  -4.21  -2.92  -358.152209    3      1      
iter:   7  13:55:03  -4.79  -3.71  -358.151553    3      1      
iter:   8  13:58:47  -5.47  -3.88  -358.151067    2      1      
iter:   9  14:02:20  -5.87  -3.77  -358.151124    2      1      
iter:  10  14:05:54  -6.09  -4.19  -358.150953    2      1      
iter:  11  14:09:29  -6.22  -4.30  -358.150808    2      1      
iter:  12  14:13:25  -6.48  -4.27  -358.150907    2      1      
iter:  13  14:17:24  -6.81  -4.48  -358.150719    2      1      
iter:  14  14:21:24  -6.86  -4.40  -358.150775    2      1      
iter:  15  14:25:22  -7.03  -4.23  -358.150720    2      1      
iter:  16  14:28:55  -7.32  -4.59  -358.150789    2      1      
iter:  17  14:32:29  -7.46  -4.87  -358.150714    2      1      

Converged after 17 iterations.

Dipole moment: (-56.805960, -54.404620, -0.048592) |e|*Ang

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

Kinetic:        +52.222774
Potential:     -256.007058
External:        +0.000000
XC:            -175.478473
Entropy (-ST):   -2.168089
Local:          +22.196088
--------------------------
Free energy:   -359.234759
Extrapolated:  -358.150714

Fermi level: -6.90621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96860    0.14469
  0   345     -6.95428    0.13732
  0   346     -6.87550    0.09418
  0   347     -6.82981    0.07062

  1   344     -6.93296    0.25177
  1   345     -6.90423    0.22002
  1   346     -6.87852    0.19165
  1   347     -6.84323    0.15448



Forces in eV/Ang:
  0 O    -0.00003   -0.03151    0.92204
  1 Pd    0.00005    0.00347   -0.19744
  2 Pd    0.00002    0.03811    0.33847
  3 O    -1.43907   -0.00101   -0.73237
  4 O     1.43937   -0.00106   -0.73243
  5 O    -0.00109   -0.06997   -1.17136
  6 O     0.00044    0.00428    1.08859
  7 Pd   -0.00433   -0.02799    0.24687
  8 Pd   -0.00205    0.19559    0.64285
  9 O    -1.18765   -0.00004    0.10762
 10 O     1.18764    0.00099    0.10710
 11 O    -0.00715    0.01669   -0.35977
 12 O     0.00213    0.02191    0.08428
 13 Pd   -0.00441   -0.00323   -0.09167
 14 Pd   -0.00138   -0.01625   -0.01413
 15 O     0.00076    0.00379   -0.00365
 16 O    -0.01645    0.00747    0.01317
 17 O    -0.01042   -0.03559    0.11283
 18 O     0.02326    0.00456    0.01765
 19 Pd    0.00242    0.03040    0.08755
 20 Ir   -0.03970   -0.04424   -0.88410
 21 O    -0.15985    0.23889    0.20565
 22 O     0.15540    0.24189    0.19778
 23 O    -0.00740   -0.00167   -0.10853
 24 O    -0.00000    0.00244    0.90253
 25 Pd    0.00105   -0.00419   -0.20529
 26 Pd   -0.00002   -0.00196    0.34302
 27 O    -1.44545    0.01566   -0.72645
 28 O     1.44569    0.01543   -0.72654
 29 O    -0.00216    0.02975   -1.25625
 30 O     0.00064   -0.00468    1.13102
 31 Pd   -0.00338   -0.00627    0.23840
 32 Pd   -0.00639   -0.08379    0.56360
 33 O    -1.18886   -0.00870    0.07241
 34 O     1.19130   -0.00592    0.07259
 35 O    -0.00242   -0.02734   -0.33440
 36 O    -0.00458    0.06685   -0.03893
 37 Pd    0.00146    0.02150   -0.03038
 38 Pd    0.00214    0.00870    0.00433
 39 O     0.00775   -0.00801    0.00575
 40 O    -0.01171   -0.00471    0.00626
 41 O    -0.01084    0.06035   -0.00380
 42 O    -0.00109    0.03397   -0.00489
 43 Pd    0.01493   -0.05248    0.05749
 44 Pd    0.01305    0.00410    0.09285
 45 O    -0.06938   -0.31474    0.15291
 46 O     0.05823   -0.34502    0.14714
 47 O    -0.00357    0.01403   -0.01432
 48 O    -0.00047    0.02212    0.92288
 49 Pd    0.00086    0.01507   -0.19628
 50 Pd   -0.00013   -0.03738    0.34613
 51 O    -1.44851   -0.01359   -0.73015
 52 O     1.44872   -0.01339   -0.73028
 53 O    -0.00100    0.00942   -1.20141
 54 O     0.00094    0.00772    1.07642
 55 Pd   -0.00395    0.01283    0.26948
 56 Pd   -0.00119   -0.02271    0.44901
 57 O    -1.18918    0.01632    0.08875
 58 O     1.19118    0.01199    0.08999
 59 O    -0.00794    0.05555   -0.34648
 60 O     0.00968   -0.05372   -0.01888
 61 Pd   -0.00049    0.01651   -0.03829
 62 Pd   -0.00096    0.00851    0.00173
 63 O    -0.01412   -0.00949   -0.00229
 64 O     0.01037   -0.01335    0.00272
 65 O    -0.00373   -0.01100    0.02183
 66 O    -0.00625   -0.00895   -0.01146
 67 Pd    0.01184   -0.00783    0.01907
 68 Pd   -0.00162    0.02681    0.04330
 69 O    -0.05491   -0.09274    0.04875
 70 O     0.02389   -0.04971    0.04519
 71 O    -0.00201    0.01215   -0.02146
 72 N     0.08666   -0.15026   -0.61481
 73 N    -0.00114    0.19061    1.10139
 74 O    -0.00567   -0.10662   -0.61298
 75 O     0.00658    0.22481   -0.08581

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219352    1.653708   23.967500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230580    1.828130   25.087868    ( 0.0000,  0.0000,  0.0000)
  74 O      3.226583    2.015011   26.268353    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220565    4.713142   23.039736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:54  -3.85   +inf  -358.313638    3      1      
iter:   2  15:35:38  -2.54  -2.43  -366.297362    4      1      
iter:   3  15:39:12  -2.84  -1.64  -358.349809    4      1      
iter:   4  15:42:50  -3.51  -2.41  -358.176302    4      1      
iter:   5  15:46:55  -4.23  -2.92  -358.163489    3      1      
iter:   6  15:50:55  -4.38  -2.98  -358.153200    3      1      
iter:   7  15:54:56  -4.94  -3.69  -358.151967    3      1      
iter:   8  15:58:56  -5.51  -4.03  -358.151986    2      1      
iter:   9  16:02:56  -5.95  -4.31  -358.151947    2      1      
iter:  10  16:06:56  -6.20  -4.25  -358.151999    3      1      
iter:  11  16:10:57  -6.55  -4.25  -358.151484    2      1      
iter:  12  16:14:52  -6.60  -4.06  -358.151700    3      1      
iter:  13  16:18:24  -6.71  -4.54  -358.151704    2      1      
iter:  14  16:21:59  -6.82  -4.57  -358.151546    2      1      
iter:  15  16:25:54  -7.09  -4.36  -358.151572    2      1      
iter:  16  16:29:53  -7.37  -4.79  -358.151590    2      1      
iter:  17  16:33:53  -7.48  -4.71  -358.151546    2      1      

Converged after 17 iterations.

Dipole moment: (-56.805701, -54.403744, -0.045900) |e|*Ang

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

Kinetic:        +52.186637
Potential:     -255.978791
External:        +0.000000
XC:            -175.470359
Entropy (-ST):   -2.168157
Local:          +22.195045
--------------------------
Free energy:   -359.235625
Extrapolated:  -358.151546

Fermi level: -6.90354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96606    0.14476
  0   345     -6.95162    0.13732
  0   346     -6.87266    0.09409
  0   347     -6.82707    0.07058

  1   344     -6.93031    0.25179
  1   345     -6.90153    0.21998
  1   346     -6.87598    0.19179
  1   347     -6.84072    0.15463



Forces in eV/Ang:
  0 O    -0.00003   -0.03148    0.92182
  1 Pd    0.00005    0.00347   -0.19719
  2 Pd    0.00002    0.03820    0.33873
  3 O    -1.43876   -0.00101   -0.73243
  4 O     1.43906   -0.00107   -0.73250
  5 O    -0.00109   -0.07001   -1.17166
  6 O     0.00044    0.00435    1.09103
  7 Pd   -0.00434   -0.02797    0.24814
  8 Pd   -0.00205    0.19565    0.64370
  9 O    -1.18755    0.00000    0.10792
 10 O     1.18754    0.00102    0.10741
 11 O    -0.00717    0.01677   -0.35980
 12 O     0.00216    0.02186    0.08462
 13 Pd   -0.00444   -0.00333   -0.09116
 14 Pd   -0.00137   -0.01629   -0.01410
 15 O     0.00056    0.00387   -0.00329
 16 O    -0.01624    0.00755    0.01350
 17 O    -0.01055   -0.03607    0.11231
 18 O     0.02338    0.00457    0.01725
 19 Pd    0.00242    0.03043    0.08879
 20 Ir   -0.03902   -0.04313   -0.88570
 21 O    -0.16087    0.23935    0.20727
 22 O     0.15640    0.24241    0.19966
 23 O    -0.00720   -0.00181   -0.10821
 24 O    -0.00000    0.00245    0.90238
 25 Pd    0.00105   -0.00404   -0.20502
 26 Pd   -0.00002   -0.00196    0.34334
 27 O    -1.44517    0.01575   -0.72648
 28 O     1.44541    0.01552   -0.72656
 29 O    -0.00215    0.02976   -1.25664
 30 O     0.00064   -0.00464    1.13313
 31 Pd   -0.00338   -0.00625    0.23956
 32 Pd   -0.00639   -0.08374    0.56447
 33 O    -1.18877   -0.00868    0.07274
 34 O     1.19122   -0.00590    0.07292
 35 O    -0.00243   -0.02735   -0.33461
 36 O    -0.00460    0.06621   -0.03784
 37 Pd    0.00143    0.02115   -0.02993
 38 Pd    0.00214    0.00878    0.00440
 39 O     0.00755   -0.00810    0.00618
 40 O    -0.01150   -0.00481    0.00668
 41 O    -0.01091    0.06028   -0.00446
 42 O    -0.00106    0.03407   -0.00533
 43 Pd    0.01491   -0.05258    0.05865
 44 Pd    0.01287    0.00259    0.10165
 45 O    -0.07038   -0.31476    0.15408
 46 O     0.05924   -0.34509    0.14857
 47 O    -0.00356    0.01396   -0.01395
 48 O    -0.00047    0.02209    0.92267
 49 Pd    0.00086    0.01494   -0.19599
 50 Pd   -0.00013   -0.03747    0.34640
 51 O    -1.44824   -0.01368   -0.73017
 52 O     1.44844   -0.01348   -0.73030
 53 O    -0.00099    0.00947   -1.20176
 54 O     0.00094    0.00761    1.07881
 55 Pd   -0.00396    0.01277    0.27065
 56 Pd   -0.00119   -0.02284    0.44985
 57 O    -1.18911    0.01626    0.08905
 58 O     1.19111    0.01193    0.09029
 59 O    -0.00796    0.05546   -0.34653
 60 O     0.00967   -0.05336   -0.01872
 61 Pd   -0.00048    0.01674   -0.03799
 62 Pd   -0.00093    0.00844    0.00182
 63 O    -0.01432   -0.00950   -0.00199
 64 O     0.01058   -0.01335    0.00299
 65 O    -0.00386   -0.01058    0.02239
 66 O    -0.00613   -0.00907   -0.01174
 67 Pd    0.01183   -0.00778    0.01905
 68 Pd   -0.00155    0.02653    0.04349
 69 O    -0.05583   -0.09351    0.04829
 70 O     0.02485   -0.05055    0.04472
 71 O    -0.00201    0.01232   -0.02121
 72 N     0.09024   -0.13193   -0.47756
 73 N    -0.02353    0.16255    0.85795
 74 O     0.00156   -0.09959   -0.52361
 75 O     0.00710    0.22649   -0.09442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219934    1.655286   23.970091    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231523    1.830045   25.091434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224864    2.018185   26.270362    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220553    4.712570   23.040089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:11:53  -3.96   +inf  -358.187122    3      1      
iter:   2  17:15:31  -3.30  -2.81  -359.613579    4      1      
iter:   3  17:19:09  -3.38  -1.97  -358.312908    3      1      
iter:   4  17:22:49  -3.93  -2.45  -358.157193    3      1      
iter:   5  17:26:27  -4.81  -3.45  -358.154036    3      1      
iter:   6  17:30:08  -5.21  -3.42  -358.152730    3      1      
iter:   7  17:34:26  -5.60  -3.98  -358.152161    3      1      
iter:   8  17:38:40  -6.17  -4.41  -358.152062    2      1      
iter:   9  17:42:54  -6.43  -4.49  -358.152353    2      1      
iter:  10  17:46:39  -6.60  -3.89  -358.152165    2      1      
iter:  11  17:50:18  -6.65  -4.42  -358.151590    2      1      
iter:  12  17:53:57  -6.64  -4.07  -358.151876    2      1      
iter:  13  17:57:55  -6.96  -4.84  -358.151961    2      1      
iter:  14  18:02:13  -7.32  -4.58  -358.151839    2      1      
iter:  15  18:06:27  -7.54  -4.65  -358.151839    2      1      

Converged after 15 iterations.

Dipole moment: (-56.805333, -54.403200, -0.043309) |e|*Ang

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

Kinetic:        +52.242439
Potential:     -256.031423
External:        +0.000000
XC:            -175.474544
Entropy (-ST):   -2.168157
Local:          +22.195767
--------------------------
Free energy:   -359.235918
Extrapolated:  -358.151839

Fermi level: -6.90110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96370    0.14480
  0   345     -6.94917    0.13732
  0   346     -6.87023    0.09409
  0   347     -6.82460    0.07057

  1   344     -6.92792    0.25184
  1   345     -6.89909    0.21999
  1   346     -6.87362    0.19188
  1   347     -6.83837    0.15472



Forces in eV/Ang:
  0 O    -0.00003   -0.03157    0.92177
  1 Pd    0.00005    0.00321   -0.19695
  2 Pd    0.00002    0.03805    0.33907
  3 O    -1.43856   -0.00118   -0.73221
  4 O     1.43886   -0.00123   -0.73228
  5 O    -0.00109   -0.07002   -1.17184
  6 O     0.00043    0.00421    1.09077
  7 Pd   -0.00433   -0.02818    0.24814
  8 Pd   -0.00205    0.19545    0.64365
  9 O    -1.18745   -0.00021    0.10758
 10 O     1.18744    0.00081    0.10707
 11 O    -0.00714    0.01662   -0.36036
 12 O     0.00209    0.02188    0.08438
 13 Pd   -0.00445   -0.00397   -0.09156
 14 Pd   -0.00137   -0.01647   -0.01462
 15 O     0.00039    0.00371   -0.00362
 16 O    -0.01608    0.00737    0.01322
 17 O    -0.01058   -0.03673    0.11137
 18 O     0.02329    0.00466    0.01713
 19 Pd    0.00238    0.03024    0.08935
 20 Ir   -0.03835   -0.04186   -0.88815
 21 O    -0.16136    0.23945    0.20748
 22 O     0.15688    0.24260    0.20026
 23 O    -0.00696   -0.00200   -0.10950
 24 O    -0.00000    0.00253    0.90237
 25 Pd    0.00105   -0.00397   -0.20486
 26 Pd   -0.00002   -0.00176    0.34375
 27 O    -1.44493    0.01578   -0.72634
 28 O     1.44517    0.01555   -0.72642
 29 O    -0.00214    0.02976   -1.25690
 30 O     0.00062   -0.00442    1.13282
 31 Pd   -0.00338   -0.00616    0.23954
 32 Pd   -0.00639   -0.08334    0.56450
 33 O    -1.18861   -0.00859    0.07240
 34 O     1.19106   -0.00581    0.07260
 35 O    -0.00242   -0.02711   -0.33528
 36 O    -0.00462    0.06664   -0.03802
 37 Pd    0.00141    0.02127   -0.03039
 38 Pd    0.00212    0.00908    0.00391
 39 O     0.00744   -0.00792    0.00610
 40 O    -0.01138   -0.00462    0.00661
 41 O    -0.01099    0.06029   -0.00587
 42 O    -0.00108    0.03406   -0.00480
 43 Pd    0.01488   -0.05222    0.05927
 44 Pd    0.01275    0.00205    0.11194
 45 O    -0.07161   -0.31408    0.15429
 46 O     0.06048   -0.34446    0.14897
 47 O    -0.00341    0.01431   -0.01485
 48 O    -0.00047    0.02210    0.92274
 49 Pd    0.00086    0.01513   -0.19573
 50 Pd   -0.00013   -0.03751    0.34688
 51 O    -1.44806   -0.01354   -0.72992
 52 O     1.44827   -0.01334   -0.73005
 53 O    -0.00099    0.00946   -1.20202
 54 O     0.00093    0.00754    1.07810
 55 Pd   -0.00396    0.01289    0.27065
 56 Pd   -0.00119   -0.02302    0.44976
 57 O    -1.18903    0.01637    0.08873
 58 O     1.19103    0.01204    0.08998
 59 O    -0.00792    0.05536   -0.34715
 60 O     0.00965   -0.05334   -0.01897
 61 Pd   -0.00046    0.01692   -0.03798
 62 Pd   -0.00093    0.00832    0.00132
 63 O    -0.01453   -0.00951   -0.00192
 64 O     0.01078   -0.01335    0.00306
 65 O    -0.00392   -0.01062    0.02429
 66 O    -0.00627   -0.00910   -0.01125
 67 Pd    0.01179   -0.00785    0.01946
 68 Pd   -0.00148    0.02555    0.04274
 69 O    -0.05782   -0.09527    0.04837
 70 O     0.02679   -0.05228    0.04488
 71 O    -0.00199    0.01199   -0.02216
 72 N     0.09902   -0.12080   -0.38724
 73 N    -0.05690    0.15038    0.66544
 74 O     0.01214   -0.08599   -0.44279
 75 O     0.00707    0.22755   -0.09982

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220657    1.656790   23.972474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232090    1.832206   25.094959    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223260    2.021406   26.272422    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220516    4.711930   23.040323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:51:52  -4.00   +inf  -358.158209    2      1      
iter:   2  18:56:02  -4.18  -3.24  -358.297997    3      1      
iter:   3  18:59:40  -4.42  -2.46  -358.157789    3      1      
iter:   4  19:03:19  -4.75  -3.04  -358.152462    3      1      
iter:   5  19:07:24  -5.46  -3.48  -358.152403    2      1      
iter:   6  19:11:41  -6.11  -4.24  -358.152146    2      1      
iter:   7  19:15:55  -6.33  -4.19  -358.152054    3      1      
iter:   8  19:20:09  -6.39  -4.42  -358.151939    2      1      
iter:   9  19:24:14  -6.39  -4.57  -358.151975    2      1      
iter:  10  19:27:52  -6.85  -4.43  -358.151937    2      1      
iter:  11  19:31:30  -6.87  -4.89  -358.151851    2      1      
iter:  12  19:35:32  -7.52  -4.57  -358.151878    2      1      

Converged after 12 iterations.

Dipole moment: (-56.805192, -54.402447, -0.040159) |e|*Ang

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

Kinetic:        +52.204315
Potential:     -256.002278
External:        +0.000000
XC:            -175.465033
Entropy (-ST):   -2.168209
Local:          +22.195223
--------------------------
Free energy:   -359.235982
Extrapolated:  -358.151878

Fermi level: -6.89824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.96088    0.14482
  0   345     -6.94636    0.13734
  0   346     -6.86728    0.09405
  0   347     -6.82174    0.07057

  1   344     -6.92505    0.25184
  1   345     -6.89623    0.21999
  1   346     -6.87083    0.19196
  1   347     -6.83560    0.15482



Forces in eV/Ang:
  0 O    -0.00003   -0.03139    0.92169
  1 Pd    0.00005    0.00370   -0.19680
  2 Pd    0.00002    0.03837    0.33936
  3 O    -1.43849   -0.00082   -0.73241
  4 O     1.43879   -0.00088   -0.73247
  5 O    -0.00109   -0.06993   -1.17206
  6 O     0.00043    0.00461    1.09223
  7 Pd   -0.00433   -0.02774    0.24890
  8 Pd   -0.00206    0.19595    0.64426
  9 O    -1.18750    0.00025    0.10779
 10 O     1.18749    0.00127    0.10729
 11 O    -0.00714    0.01704   -0.36010
 12 O     0.00212    0.02228    0.08480
 13 Pd   -0.00447   -0.00339   -0.09159
 14 Pd   -0.00137   -0.01610   -0.01476
 15 O     0.00052    0.00408   -0.00353
 16 O    -0.01620    0.00775    0.01331
 17 O    -0.01073   -0.03680    0.11098
 18 O     0.02334    0.00468    0.01669
 19 Pd    0.00235    0.03071    0.08981
 20 Ir   -0.03772   -0.04080   -0.89069
 21 O    -0.16217    0.24018    0.20878
 22 O     0.15767    0.24342    0.20185
 23 O    -0.00676   -0.00188   -0.10924
 24 O    -0.00000    0.00231    0.90225
 25 Pd    0.00105   -0.00405   -0.20456
 26 Pd   -0.00002   -0.00216    0.34404
 27 O    -1.44493    0.01569   -0.72635
 28 O     1.44517    0.01546   -0.72643
 29 O    -0.00214    0.02969   -1.25704
 30 O     0.00062   -0.00488    1.13446
 31 Pd   -0.00338   -0.00621    0.24027
 32 Pd   -0.00639   -0.08394    0.56528
 33 O    -1.18872   -0.00867    0.07256
 34 O     1.19117   -0.00589    0.07277
 35 O    -0.00243   -0.02764   -0.33503
 36 O    -0.00463    0.06572   -0.03715
 37 Pd    0.00140    0.02109   -0.03042
 38 Pd    0.00211    0.00873    0.00379
 39 O     0.00753   -0.00808    0.00613
 40 O    -0.01147   -0.00477    0.00663
 41 O    -0.01118    0.06028   -0.00652
 42 O    -0.00108    0.03400   -0.00524
 43 Pd    0.01487   -0.05233    0.05947
 44 Pd    0.01268    0.00067    0.11751
 45 O    -0.07201   -0.31463    0.15486
 46 O     0.06086   -0.34506    0.14986
 47 O    -0.00340    0.01400   -0.01463
 48 O    -0.00047    0.02215    0.92243
 49 Pd    0.00086    0.01474   -0.19552
 50 Pd   -0.00013   -0.03743    0.34699
 51 O    -1.44797   -0.01383   -0.73016
 52 O     1.44818   -0.01363   -0.73028
 53 O    -0.00099    0.00948   -1.20223
 54 O     0.00093    0.00761    1.08038
 55 Pd   -0.00396    0.01249    0.27142
 56 Pd   -0.00119   -0.02293    0.45052
 57 O    -1.18910    0.01598    0.08896
 58 O     1.19110    0.01165    0.09020
 59 O    -0.00793    0.05546   -0.34680
 60 O     0.00968   -0.05320   -0.01866
 61 Pd   -0.00045    0.01630   -0.03817
 62 Pd   -0.00093    0.00835    0.00120
 63 O    -0.01442   -0.00976   -0.00199
 64 O     0.01068   -0.01362    0.00301
 65 O    -0.00389   -0.01043    0.02346
 66 O    -0.00620   -0.00900   -0.01187
 67 Pd    0.01179   -0.00816    0.01936
 68 Pd   -0.00145    0.02601    0.04213
 69 O    -0.05833   -0.09599    0.04813
 70 O     0.02731   -0.05296    0.04461
 71 O    -0.00199    0.01218   -0.02179
 72 N     0.10503   -0.10702   -0.26659
 73 N    -0.09470    0.12957    0.45803
 74 O     0.02267   -0.06957   -0.35570
 75 O     0.00702    0.22844   -0.10500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.221517    1.658207   23.974939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232184    1.834562   25.098555    ( 0.0000,  0.0000,  0.0000)
  74 O      3.221790    2.024637   26.274316    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220454    4.711299   23.040392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:13  -3.97   +inf  -358.185124    3      1      
iter:   2  20:39:52  -3.25  -2.77  -360.142089    4      1      
iter:   3  20:44:08  -3.62  -1.90  -358.187099    3      1      
iter:   4  20:48:24  -3.92  -2.76  -358.156404    3      1      
iter:   5  20:52:36  -4.91  -3.21  -358.154077    2      1      
iter:   6  20:56:44  -5.52  -3.74  -358.152394    2      1      
iter:   7  21:00:18  -5.76  -3.99  -358.152346    3      1      
iter:   8  21:03:53  -6.21  -4.01  -358.152087    2      1      
iter:   9  21:07:27  -6.66  -4.35  -358.152065    2      1      
iter:  10  21:11:01  -6.48  -4.25  -358.151942    2      1      
iter:  11  21:14:37  -6.50  -4.36  -358.151820    2      1      
iter:  12  21:18:26  -6.94  -4.66  -358.151743    2      1      
iter:  13  21:22:35  -7.50  -4.61  -358.151920    2      1      

Converged after 13 iterations.

Dipole moment: (-56.805000, -54.401133, -0.036987) |e|*Ang

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

Kinetic:        +52.158177
Potential:     -255.961585
External:        +0.000000
XC:            -175.460493
Entropy (-ST):   -2.167977
Local:          +22.195969
--------------------------
Free energy:   -359.235908
Extrapolated:  -358.151920

Fermi level: -6.89610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95871    0.14480
  0   345     -6.94419    0.13732
  0   346     -6.86547    0.09423
  0   347     -6.81958    0.07056

  1   344     -6.92307    0.25200
  1   345     -6.89416    0.22007
  1   346     -6.86871    0.19198
  1   347     -6.83347    0.15482



Forces in eV/Ang:
  0 O    -0.00003   -0.03148    0.92188
  1 Pd    0.00005    0.00373   -0.19818
  2 Pd    0.00002    0.03821    0.33751
  3 O    -1.43848   -0.00083   -0.73239
  4 O     1.43878   -0.00088   -0.73246
  5 O    -0.00109   -0.07002   -1.17239
  6 O     0.00044    0.00438    1.08850
  7 Pd   -0.00434   -0.02764    0.24700
  8 Pd   -0.00206    0.19571    0.64224
  9 O    -1.18724    0.00030    0.10681
 10 O     1.18723    0.00132    0.10631
 11 O    -0.00715    0.01678   -0.36058
 12 O     0.00208    0.02222    0.08482
 13 Pd   -0.00449   -0.00306   -0.09101
 14 Pd   -0.00137   -0.01631   -0.01342
 15 O     0.00061    0.00412   -0.00378
 16 O    -0.01628    0.00778    0.01311
 17 O    -0.01080   -0.03730    0.11262
 18 O     0.02339    0.00467    0.01673
 19 Pd    0.00230    0.03087    0.09064
 20 Ir   -0.03716   -0.03954   -0.89313
 21 O    -0.16272    0.24052    0.20978
 22 O     0.15822    0.24382    0.20306
 23 O    -0.00659   -0.00185   -0.11077
 24 O    -0.00000    0.00235    0.90230
 25 Pd    0.00105   -0.00429   -0.20593
 26 Pd   -0.00002   -0.00221    0.34203
 27 O    -1.44491    0.01553   -0.72645
 28 O     1.44515    0.01530   -0.72653
 29 O    -0.00215    0.02971   -1.25771
 30 O     0.00062   -0.00490    1.13103
 31 Pd   -0.00338   -0.00657    0.23835
 32 Pd   -0.00639   -0.08397    0.56322
 33 O    -1.18845   -0.00896    0.07160
 34 O     1.19090   -0.00619    0.07180
 35 O    -0.00242   -0.02771   -0.33560
 36 O    -0.00462    0.06632   -0.03792
 37 Pd    0.00140    0.02024   -0.02962
 38 Pd    0.00211    0.00844    0.00525
 39 O     0.00758   -0.00831    0.00599
 40 O    -0.01151   -0.00502    0.00652
 41 O    -0.01113    0.06032   -0.00580
 42 O    -0.00106    0.03418   -0.00546
 43 Pd    0.01486   -0.05276    0.06035
 44 Pd    0.01269    0.00007    0.12378
 45 O    -0.07273   -0.31523    0.15516
 46 O     0.06154   -0.34582    0.15041
 47 O    -0.00323    0.01426   -0.01485
 48 O    -0.00047    0.02219    0.92263
 49 Pd    0.00086    0.01495   -0.19707
 50 Pd   -0.00013   -0.03723    0.34502
 51 O    -1.44792   -0.01365   -0.73029
 52 O     1.44813   -0.01345   -0.73041
 53 O    -0.00099    0.00952   -1.20267
 54 O     0.00094    0.00784    1.07674
 55 Pd   -0.00396    0.01274    0.26944
 56 Pd   -0.00119   -0.02261    0.44857
 57 O    -1.18876    0.01622    0.08783
 58 O     1.19076    0.01190    0.08908
 59 O    -0.00796    0.05579   -0.34734
 60 O     0.00967   -0.05358   -0.01925
 61 Pd   -0.00043    0.01663   -0.03722
 62 Pd   -0.00090    0.00884    0.00264
 63 O    -0.01426   -0.00956   -0.00216
 64 O     0.01052   -0.01340    0.00287
 65 O    -0.00390   -0.01025    0.02583
 66 O    -0.00617   -0.00918   -0.01183
 67 Pd    0.01182   -0.00788    0.01972
 68 Pd   -0.00145    0.02595    0.04256
 69 O    -0.05907   -0.09650    0.04711
 70 O     0.02798   -0.05339    0.04349
 71 O    -0.00198    0.01189   -0.02241
 72 N     0.11244   -0.08995   -0.13935
 73 N    -0.12383    0.10712    0.23447
 74 O     0.03383   -0.05221   -0.25480
 75 O     0.00666    0.23043   -0.10967

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.222483    1.659603   23.977568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231998    1.837015   25.101894    ( 0.0000,  0.0000,  0.0000)
  74 O      3.220416    2.027927   26.276350    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220372    4.710692   23.040356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:42  -3.94   +inf  -358.194396    3      1      
iter:   2  22:23:03  -3.09  -2.69  -361.138113    3      1      
iter:   3  22:27:18  -3.35  -1.83  -358.171104    3      1      
iter:   4  22:31:33  -4.15  -2.98  -358.165773    3      1      
iter:   5  22:35:49  -4.54  -3.02  -358.152912    3      1      
iter:   6  22:40:06  -5.23  -3.98  -358.152335    2      1      
iter:   7  22:43:53  -5.72  -3.93  -358.152151    3      1      
iter:   8  22:47:31  -6.06  -4.04  -358.151680    2      1      
iter:   9  22:51:10  -6.36  -4.34  -358.151658    2      1      
iter:  10  22:55:04  -6.46  -4.33  -358.151455    2      1      
iter:  11  22:59:27  -6.85  -4.62  -358.151494    2      1      
iter:  12  23:03:45  -7.05  -4.57  -358.151503    2      1      
iter:  13  23:08:00  -7.43  -4.91  -358.151453    2      1      

Converged after 13 iterations.

Dipole moment: (-56.804889, -54.399642, -0.034456) |e|*Ang

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

Kinetic:        +52.183942
Potential:     -255.982597
External:        +0.000000
XC:            -175.462986
Entropy (-ST):   -2.168164
Local:          +22.194269
--------------------------
Free energy:   -359.235535
Extrapolated:  -358.151453

Fermi level: -6.89404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95654    0.14474
  0   345     -6.94213    0.13732
  0   346     -6.86343    0.09424
  0   347     -6.81773    0.07066

  1   344     -6.92091    0.25190
  1   345     -6.89213    0.22010
  1   346     -6.86648    0.19179
  1   347     -6.83122    0.15463



Forces in eV/Ang:
  0 O    -0.00003   -0.03152    0.92237
  1 Pd    0.00005    0.00351   -0.19691
  2 Pd    0.00002    0.03817    0.33888
  3 O    -1.43896   -0.00099   -0.73161
  4 O     1.43926   -0.00104   -0.73168
  5 O    -0.00109   -0.06998   -1.17132
  6 O     0.00044    0.00434    1.08684
  7 Pd   -0.00433   -0.02788    0.24635
  8 Pd   -0.00206    0.19564    0.64210
  9 O    -1.18765    0.00008    0.10714
 10 O     1.18764    0.00110    0.10664
 11 O    -0.00714    0.01677   -0.36099
 12 O     0.00204    0.02210    0.08341
 13 Pd   -0.00448   -0.00346   -0.09318
 14 Pd   -0.00140   -0.01643   -0.01552
 15 O     0.00033    0.00395   -0.00436
 16 O    -0.01602    0.00763    0.01254
 17 O    -0.01077   -0.03719    0.10931
 18 O     0.02328    0.00428    0.01655
 19 Pd    0.00224    0.03118    0.08921
 20 Ir   -0.03683   -0.03966   -0.89416
 21 O    -0.16181    0.24073    0.20715
 22 O     0.15729    0.24410    0.20073
 23 O    -0.00641   -0.00189   -0.11160
 24 O     0.00000    0.00244    0.90289
 25 Pd    0.00105   -0.00409   -0.20472
 26 Pd   -0.00002   -0.00200    0.34350
 27 O    -1.44534    0.01568   -0.72567
 28 O     1.44558    0.01545   -0.72574
 29 O    -0.00213    0.02970   -1.25648
 30 O     0.00062   -0.00467    1.12915
 31 Pd   -0.00338   -0.00628    0.23772
 32 Pd   -0.00639   -0.08357    0.56309
 33 O    -1.18883   -0.00870    0.07192
 34 O     1.19128   -0.00592    0.07212
 35 O    -0.00243   -0.02741   -0.33578
 36 O    -0.00465    0.06728   -0.04012
 37 Pd    0.00141    0.02063   -0.03183
 38 Pd    0.00211    0.00887    0.00294
 39 O     0.00738   -0.00805    0.00524
 40 O    -0.01132   -0.00476    0.00580
 41 O    -0.01100    0.06108   -0.00661
 42 O    -0.00109    0.03395   -0.00555
 43 Pd    0.01486   -0.05298    0.05930
 44 Pd    0.01271   -0.00045    0.12082
 45 O    -0.07173   -0.31612    0.15274
 46 O     0.06033   -0.34688    0.14783
 47 O    -0.00330    0.01447   -0.01546
 48 O    -0.00047    0.02212    0.92319
 49 Pd    0.00086    0.01498   -0.19570
 50 Pd   -0.00013   -0.03739    0.34655
 51 O    -1.44840   -0.01364   -0.72939
 52 O     1.44861   -0.01343   -0.72952
 53 O    -0.00099    0.00943   -1.20159
 54 O     0.00094    0.00768    1.07463
 55 Pd   -0.00395    0.01269    0.26893
 56 Pd   -0.00119   -0.02286    0.44856
 57 O    -1.18916    0.01620    0.08817
 58 O     1.19116    0.01187    0.08943
 59 O    -0.00793    0.05550   -0.34771
 60 O     0.00964   -0.05373   -0.02082
 61 Pd   -0.00040    0.01645   -0.03941
 62 Pd   -0.00093    0.00858    0.00056
 63 O    -0.01477   -0.00966   -0.00283
 64 O     0.01102   -0.01351    0.00220
 65 O    -0.00371   -0.01071    0.02239
 66 O    -0.00629   -0.00870   -0.01211
 67 Pd    0.01176   -0.00799    0.01922
 68 Pd   -0.00140    0.02650    0.04171
 69 O    -0.05849   -0.09625    0.04836
 70 O     0.02742   -0.05311    0.04478
 71 O    -0.00198    0.01184   -0.02296
 72 N     0.11951   -0.07998   -0.03091
 73 N    -0.13318    0.07486    0.04278
 74 O     0.04839   -0.04644   -0.16141
 75 O     0.00678    0.23393   -0.11131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223648    1.660905   23.980254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231616    1.839589   25.105312    ( 0.0000,  0.0000,  0.0000)
  74 O      3.219225    2.031209   26.278586    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220256    4.710073   23.040141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:06:50  -3.96   +inf  -358.190270    3      1      
iter:   2  00:11:07  -3.19  -2.74  -360.493716    3      1      
iter:   3  00:15:23  -3.50  -1.87  -358.157091    3      1      
iter:   4  00:19:24  -4.32  -3.14  -358.154953    3      1      
iter:   5  00:23:02  -4.71  -3.25  -358.151172    2      1      
iter:   6  00:26:40  -5.11  -3.72  -358.151525    3      1      
iter:   7  00:30:20  -5.83  -4.23  -358.151125    2      1      
iter:   8  00:34:41  -6.12  -4.47  -358.151128    3      1      
iter:   9  00:39:01  -6.32  -4.55  -358.151061    2      1      
iter:  10  00:43:18  -6.74  -4.56  -358.151030    2      1      
iter:  11  00:47:35  -7.16  -4.71  -358.150974    2      1      
iter:  12  00:51:34  -7.22  -4.88  -358.151175    2      1      
iter:  13  00:55:12  -7.34  -4.34  -358.150984    2      1      
iter:  14  00:58:49  -7.44  -4.88  -358.150957    2      1      

Converged after 14 iterations.

Dipole moment: (-56.804910, -54.398027, -0.032576) |e|*Ang

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

Kinetic:        +52.163206
Potential:     -255.962678
External:        +0.000000
XC:            -175.460302
Entropy (-ST):   -2.168196
Local:          +22.192916
--------------------------
Free energy:   -359.235054
Extrapolated:  -358.150957

Fermi level: -6.89256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95504    0.14473
  0   345     -6.94062    0.13731
  0   346     -6.86190    0.09421
  0   347     -6.81628    0.07068

  1   344     -6.91940    0.25186
  1   345     -6.89067    0.22012
  1   346     -6.86497    0.19177
  1   347     -6.82974    0.15463



Forces in eV/Ang:
  0 O    -0.00003   -0.03151    0.92190
  1 Pd    0.00005    0.00340   -0.19714
  2 Pd    0.00002    0.03822    0.33895
  3 O    -1.43885   -0.00103   -0.73188
  4 O     1.43915   -0.00108   -0.73195
  5 O    -0.00109   -0.07001   -1.17122
  6 O     0.00044    0.00439    1.08791
  7 Pd   -0.00433   -0.02790    0.24742
  8 Pd   -0.00206    0.19569    0.64280
  9 O    -1.18753    0.00005    0.10783
 10 O     1.18751    0.00107    0.10732
 11 O    -0.00713    0.01682   -0.35956
 12 O     0.00204    0.02233    0.08533
 13 Pd   -0.00451   -0.00334   -0.09191
 14 Pd   -0.00140   -0.01627   -0.01484
 15 O     0.00041    0.00399   -0.00365
 16 O    -0.01611    0.00766    0.01322
 17 O    -0.01083   -0.03734    0.10998
 18 O     0.02321    0.00470    0.01759
 19 Pd    0.00228    0.03144    0.09053
 20 Ir   -0.03672   -0.03914   -0.89456
 21 O    -0.16240    0.24141    0.20821
 22 O     0.15782    0.24492    0.20219
 23 O    -0.00609   -0.00184   -0.11097
 24 O     0.00000    0.00248    0.90245
 25 Pd    0.00105   -0.00394   -0.20496
 26 Pd   -0.00002   -0.00194    0.34360
 27 O    -1.44526    0.01578   -0.72593
 28 O     1.44550    0.01555   -0.72600
 29 O    -0.00213    0.02968   -1.25641
 30 O     0.00062   -0.00467    1.12986
 31 Pd   -0.00338   -0.00625    0.23878
 32 Pd   -0.00638   -0.08349    0.56389
 33 O    -1.18870   -0.00864    0.07262
 34 O     1.19115   -0.00586    0.07282
 35 O    -0.00242   -0.02738   -0.33441
 36 O    -0.00466    0.06717   -0.03845
 37 Pd    0.00142    0.02025   -0.03061
 38 Pd    0.00213    0.00884    0.00385
 39 O     0.00755   -0.00809    0.00600
 40 O    -0.01150   -0.00480    0.00649
 41 O    -0.01089    0.06167   -0.00554
 42 O    -0.00112    0.03398   -0.00478
 43 Pd    0.01495   -0.05353    0.05983
 44 Pd    0.01285   -0.00036    0.11583
 45 O    -0.07109   -0.31726    0.15318
 46 O     0.05956   -0.34828    0.14840
 47 O    -0.00347    0.01436   -0.01491
 48 O    -0.00047    0.02206    0.92273
 49 Pd    0.00086    0.01495   -0.19593
 50 Pd   -0.00013   -0.03752    0.34665
 51 O    -1.44836   -0.01369   -0.72960
 52 O     1.44856   -0.01349   -0.72972
 53 O    -0.00099    0.00948   -1.20148
 54 O     0.00093    0.00761    1.07554
 55 Pd   -0.00395    0.01267    0.26985
 56 Pd   -0.00119   -0.02296    0.44940
 57 O    -1.18907    0.01618    0.08891
 58 O     1.19106    0.01185    0.09016
 59 O    -0.00792    0.05542   -0.34632
 60 O     0.00963   -0.05371   -0.01887
 61 Pd   -0.00041    0.01656   -0.03833
 62 Pd   -0.00094    0.00847    0.00131
 63 O    -0.01458   -0.00969   -0.00195
 64 O     0.01081   -0.01354    0.00305
 65 O    -0.00376   -0.01084    0.02361
 66 O    -0.00640   -0.00907   -0.01119
 67 Pd    0.01182   -0.00774    0.01988
 68 Pd   -0.00143    0.02692    0.04335
 69 O    -0.05813   -0.09634    0.04965
 70 O     0.02703   -0.05309    0.04596
 71 O    -0.00195    0.01177   -0.02227
 72 N     0.12416   -0.07137    0.08020
 73 N    -0.12633    0.03803   -0.13831
 74 O     0.05843   -0.04451   -0.07639
 75 O     0.00698    0.23671   -0.10865

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224984    1.662118   23.983224    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231288    1.842199   25.108914    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218150    2.034429   26.280912    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220103    4.709413   23.039791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:49:24  -3.90   +inf  -358.225459    3      1      
iter:   2  01:53:40  -2.89  -2.60  -362.365960    3      1      
iter:   3  01:57:55  -3.16  -1.77  -358.215323    4      1      
iter:   4  02:02:11  -3.93  -2.64  -358.159197    3      1      
iter:   5  02:06:29  -4.62  -3.16  -358.152612    3      1      
iter:   6  02:10:45  -4.86  -3.32  -358.151282    3      1      
iter:   7  02:15:01  -5.41  -3.92  -358.150688    3      1      
iter:   8  02:19:17  -5.82  -4.28  -358.150632    3      1      
iter:   9  02:23:36  -6.17  -4.48  -358.150601    2      1      
iter:  10  02:27:55  -6.54  -4.35  -358.150605    2      1      
iter:  11  02:32:14  -6.86  -4.43  -358.150287    2      1      
iter:  12  02:36:03  -7.07  -4.35  -358.150511    2      1      
iter:  13  02:39:43  -7.34  -4.60  -358.150502    2      1      
iter:  14  02:43:25  -7.14  -4.70  -358.150386    2      1      
iter:  15  02:47:05  -7.23  -4.62  -358.150413    2      1      
iter:  16  02:51:12  -7.61  -4.95  -358.150433    2      1      

Converged after 16 iterations.

Dipole moment: (-56.804882, -54.396372, -0.030677) |e|*Ang

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

Kinetic:        +52.165077
Potential:     -255.960871
External:        +0.000000
XC:            -175.463024
Entropy (-ST):   -2.168088
Local:          +22.192429
--------------------------
Free energy:   -359.234477
Extrapolated:  -358.150433

Fermi level: -6.89094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95346    0.14476
  0   345     -6.93900    0.13731
  0   346     -6.86030    0.09422
  0   347     -6.81461    0.07065

  1   344     -6.91782    0.25191
  1   345     -6.88905    0.22013
  1   346     -6.86342    0.19184
  1   347     -6.82818    0.15470



Forces in eV/Ang:
  0 O    -0.00003   -0.03155    0.92193
  1 Pd    0.00005    0.00351   -0.19750
  2 Pd    0.00002    0.03816    0.33846
  3 O    -1.43887   -0.00094   -0.73213
  4 O     1.43917   -0.00099   -0.73220
  5 O    -0.00110   -0.07002   -1.17175
  6 O     0.00044    0.00432    1.08810
  7 Pd   -0.00434   -0.02783    0.24729
  8 Pd   -0.00206    0.19557    0.64246
  9 O    -1.18751    0.00013    0.10764
 10 O     1.18750    0.00114    0.10713
 11 O    -0.00715    0.01672   -0.35981
 12 O     0.00209    0.02223    0.08530
 13 Pd   -0.00453   -0.00308   -0.09160
 14 Pd   -0.00139   -0.01632   -0.01410
 15 O     0.00045    0.00402   -0.00350
 16 O    -0.01614    0.00770    0.01338
 17 O    -0.01092   -0.03751    0.11044
 18 O     0.02331    0.00465    0.01758
 19 Pd    0.00226    0.03144    0.09076
 20 Ir   -0.03640   -0.03845   -0.89722
 21 O    -0.16294    0.24165    0.20913
 22 O     0.15835    0.24524    0.20335
 23 O    -0.00587   -0.00176   -0.11210
 24 O     0.00000    0.00243    0.90239
 25 Pd    0.00105   -0.00412   -0.20537
 26 Pd   -0.00002   -0.00204    0.34304
 27 O    -1.44526    0.01563   -0.72621
 28 O     1.44550    0.01540   -0.72629
 29 O    -0.00214    0.02966   -1.25703
 30 O     0.00063   -0.00474    1.13041
 31 Pd   -0.00338   -0.00641    0.23867
 32 Pd   -0.00638   -0.08352    0.56379
 33 O    -1.18867   -0.00880    0.07245
 34 O     1.19112   -0.00602    0.07264
 35 O    -0.00243   -0.02746   -0.33462
 36 O    -0.00467    0.06724   -0.03855
 37 Pd    0.00140    0.01999   -0.03021
 38 Pd    0.00214    0.00885    0.00476
 39 O     0.00760   -0.00820    0.00615
 40 O    -0.01154   -0.00492    0.00666
 41 O    -0.01104    0.06176   -0.00492
 42 O    -0.00110    0.03403   -0.00489
 43 Pd    0.01502   -0.05368    0.06005
 44 Pd    0.01304    0.00045    0.11312
 45 O    -0.07111   -0.31783    0.15336
 46 O     0.05939   -0.34920    0.14877
 47 O    -0.00340    0.01440   -0.01498
 48 O    -0.00047    0.02215    0.92270
 49 Pd    0.00086    0.01502   -0.19637
 50 Pd   -0.00013   -0.03735    0.34614
 51 O    -1.44833   -0.01364   -0.72995
 52 O     1.44854   -0.01344   -0.73007
 53 O    -0.00100    0.00950   -1.20204
 54 O     0.00094    0.00775    1.07596
 55 Pd   -0.00396    0.01275    0.26979
 56 Pd   -0.00119   -0.02276    0.44933
 57 O    -1.18903    0.01626    0.08871
 58 O     1.19102    0.01193    0.08995
 59 O    -0.00794    0.05562   -0.34654
 60 O     0.00966   -0.05364   -0.01926
 61 Pd   -0.00045    0.01640   -0.03797
 62 Pd   -0.00092    0.00855    0.00216
 63 O    -0.01456   -0.00967   -0.00191
 64 O     0.01081   -0.01351    0.00311
 65 O    -0.00378   -0.01074    0.02447
 66 O    -0.00629   -0.00910   -0.01124
 67 Pd    0.01188   -0.00758    0.01992
 68 Pd   -0.00143    0.02695    0.04395
 69 O    -0.05866   -0.09697    0.04867
 70 O     0.02748   -0.05350    0.04487
 71 O    -0.00195    0.01163   -0.02276
 72 N     0.12981   -0.05443    0.17251
 73 N    -0.12056    0.01900   -0.31257
 74 O     0.05826   -0.02442    0.01487
 75 O     0.00688    0.23883   -0.10462

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.226430    1.663348   23.986238    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231044    1.844899   25.112348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.217055    2.037792   26.283503    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219930    4.708795   23.039422    ( 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  03:24:06  -3.93   +inf  -358.163252    3      1      
iter:   2  03:28:32  -3.64  -2.97  -358.954346    3      1      
iter:   3  03:32:50  -3.93  -2.07  -358.153774    3      1      
iter:   4  03:37:06  -4.74  -3.54  -358.150476    3      1      
iter:   5  03:41:24  -5.48  -3.81  -358.150245    3      1      
iter:   6  03:45:14  -5.55  -3.93  -358.150393    3      1      
iter:   7  03:48:53  -6.19  -3.82  -358.150216    2      1      
iter:   8  03:52:33  -6.25  -4.41  -358.149940    3      1      
iter:   9  03:56:15  -6.55  -4.58  -358.149958    2      1      
iter:  10  03:59:57  -6.83  -4.59  -358.149947    2      1      
iter:  11  04:04:19  -6.86  -4.69  -358.149719    2      1      
iter:  12  04:08:40  -7.50  -4.37  -358.149868    2      1      

Converged after 12 iterations.

Dipole moment: (-56.804921, -54.395996, -0.028414) |e|*Ang

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

Kinetic:        +52.225399
Potential:     -256.015298
External:        +0.000000
XC:            -175.467423
Entropy (-ST):   -2.168076
Local:          +22.191492
--------------------------
Free energy:   -359.233906
Extrapolated:  -358.149868

Fermi level: -6.88849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.95113    0.14482
  0   345     -6.93661    0.13734
  0   346     -6.85772    0.09415
  0   347     -6.81212    0.07063

  1   344     -6.91537    0.25191
  1   345     -6.88658    0.22010
  1   346     -6.86109    0.19196
  1   347     -6.82587    0.15483



Forces in eV/Ang:
  0 O    -0.00003   -0.03156    0.92188
  1 Pd    0.00005    0.00361   -0.19644
  2 Pd    0.00002    0.03824    0.33949
  3 O    -1.43847   -0.00087   -0.73182
  4 O     1.43877   -0.00093   -0.73189
  5 O    -0.00110   -0.07000   -1.17141
  6 O     0.00044    0.00443    1.09073
  7 Pd   -0.00433   -0.02781    0.24849
  8 Pd   -0.00206    0.19571    0.64344
  9 O    -1.18755    0.00016    0.10812
 10 O     1.18753    0.00118    0.10761
 11 O    -0.00714    0.01686   -0.35961
 12 O     0.00209    0.02232    0.08583
 13 Pd   -0.00455   -0.00318   -0.09202
 14 Pd   -0.00140   -0.01623   -0.01463
 15 O     0.00040    0.00404   -0.00348
 16 O    -0.01609    0.00772    0.01339
 17 O    -0.01111   -0.03781    0.10924
 18 O     0.02329    0.00464    0.01703
 19 Pd    0.00212    0.03132    0.09041
 20 Ir   -0.03541   -0.03733   -0.90242
 21 O    -0.16324    0.24197    0.20989
 22 O     0.15871    0.24553    0.20436
 23 O    -0.00575   -0.00164   -0.11238
 24 O     0.00000    0.00240    0.90239
 25 Pd    0.00105   -0.00411   -0.20424
 26 Pd   -0.00002   -0.00214    0.34413
 27 O    -1.44487    0.01563   -0.72583
 28 O     1.44511    0.01541   -0.72591
 29 O    -0.00214    0.02969   -1.25666
 30 O     0.00062   -0.00477    1.13318
 31 Pd   -0.00338   -0.00634    0.23984
 32 Pd   -0.00638   -0.08355    0.56495
 33 O    -1.18872   -0.00874    0.07296
 34 O     1.19117   -0.00596    0.07316
 35 O    -0.00243   -0.02752   -0.33453
 36 O    -0.00464    0.06714   -0.03798
 37 Pd    0.00138    0.02019   -0.03063
 38 Pd    0.00212    0.00897    0.00430
 39 O     0.00755   -0.00814    0.00627
 40 O    -0.01148   -0.00484    0.00678
 41 O    -0.01123    0.06165   -0.00619
 42 O    -0.00108    0.03401   -0.00516
 43 Pd    0.01498   -0.05335    0.05998
 44 Pd    0.01311    0.00106    0.11377
 45 O    -0.07145   -0.31819    0.15315
 46 O     0.05959   -0.34977    0.14864
 47 O    -0.00317    0.01441   -0.01521
 48 O    -0.00047    0.02218    0.92264
 49 Pd    0.00086    0.01494   -0.19529
 50 Pd   -0.00013   -0.03733    0.34715
 51 O    -1.44791   -0.01371   -0.72963
 52 O     1.44812   -0.01350   -0.72976
 53 O    -0.00100    0.00945   -1.20171
 54 O     0.00093    0.00768    1.07887
 55 Pd   -0.00395    0.01264    0.27104
 56 Pd   -0.00119   -0.02284    0.45041
 57 O    -1.18908    0.01616    0.08923
 58 O     1.19108    0.01183    0.09048
 59 O    -0.00793    0.05553   -0.34634
 60 O     0.00969   -0.05345   -0.01905
 61 Pd   -0.00048    0.01595   -0.03822
 62 Pd   -0.00091    0.00838    0.00171
 63 O    -0.01466   -0.00976   -0.00172
 64 O     0.01092   -0.01361    0.00329
 65 O    -0.00388   -0.01052    0.02460
 66 O    -0.00629   -0.00900   -0.01164
 67 Pd    0.01194   -0.00769    0.01946
 68 Pd   -0.00140    0.02677    0.04222
 69 O    -0.05942   -0.09800    0.04823
 70 O     0.02803   -0.05429    0.04442
 71 O    -0.00196    0.01146   -0.02302
 72 N     0.13677   -0.02437    0.22274
 73 N    -0.12178    0.04016   -0.45059
 74 O     0.04826    0.01758    0.06263
 75 O     0.00585    0.23834   -0.10385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.228278    1.664849   23.989210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230578    1.848594   25.115897    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215820    2.041825   26.286011    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219682    4.708208   23.038711    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:14:58  -3.82   +inf  -358.164160    3      1      
iter:   2  05:19:19  -3.52  -2.92  -359.307573    3      1      
iter:   3  05:23:37  -3.74  -2.01  -358.150993    3      1      
iter:   4  05:27:55  -4.39  -3.28  -358.151970    3      1      
iter:   5  05:32:12  -5.31  -3.34  -358.150741    2      1      
iter:   6  05:36:30  -5.71  -3.76  -358.149398    2      1      
iter:   7  05:40:17  -6.07  -4.15  -358.149601    3      1      
iter:   8  05:43:57  -6.21  -4.28  -358.149522    2      1      
iter:   9  05:47:36  -6.50  -4.28  -358.149282    2      1      
iter:  10  05:51:17  -6.80  -4.61  -358.149321    2      1      
iter:  11  05:55:42  -7.14  -4.64  -358.149415    2      1      
iter:  12  06:00:05  -7.02  -4.11  -358.149206    2      1      
iter:  13  06:04:21  -7.47  -4.60  -358.149226    2      1      

Converged after 13 iterations.

Dipole moment: (-56.804975, -54.394632, -0.025577) |e|*Ang

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

Kinetic:        +52.208267
Potential:     -255.998273
External:        +0.000000
XC:            -175.466471
Entropy (-ST):   -2.168008
Local:          +22.191255
--------------------------
Free energy:   -359.233231
Extrapolated:  -358.149226

Fermi level: -6.88689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94932    0.14471
  0   345     -6.93496    0.13731
  0   346     -6.85641    0.09430
  0   347     -6.81072    0.07073

  1   344     -6.91375    0.25189
  1   345     -6.88506    0.22019
  1   346     -6.85926    0.19172
  1   347     -6.82403    0.15458



Forces in eV/Ang:
  0 O    -0.00003   -0.03153    0.92222
  1 Pd    0.00005    0.00347   -0.19746
  2 Pd    0.00002    0.03820    0.33861
  3 O    -1.43904   -0.00097   -0.73197
  4 O     1.43934   -0.00102   -0.73204
  5 O    -0.00110   -0.06998   -1.17165
  6 O     0.00044    0.00439    1.08488
  7 Pd   -0.00433   -0.02787    0.24570
  8 Pd   -0.00207    0.19568    0.64095
  9 O    -1.18748    0.00014    0.10661
 10 O     1.18746    0.00115    0.10610
 11 O    -0.00713    0.01679   -0.36138
 12 O     0.00203    0.02264    0.08466
 13 Pd   -0.00455   -0.00325   -0.09376
 14 Pd   -0.00142   -0.01626   -0.01567
 15 O     0.00056    0.00403   -0.00433
 16 O    -0.01626    0.00772    0.01258
 17 O    -0.01118   -0.03779    0.10769
 18 O     0.02320    0.00464    0.01726
 19 Pd    0.00208    0.03185    0.09065
 20 Ir   -0.03487   -0.03711   -0.90384
 21 O    -0.16286    0.24248    0.20925
 22 O     0.15829    0.24613    0.20411
 23 O    -0.00543   -0.00170   -0.11177
 24 O     0.00000    0.00245    0.90271
 25 Pd    0.00105   -0.00401   -0.20526
 26 Pd   -0.00002   -0.00203    0.34327
 27 O    -1.44545    0.01567   -0.72603
 28 O     1.44569    0.01545   -0.72611
 29 O    -0.00213    0.02962   -1.25705
 30 O     0.00062   -0.00470    1.12703
 31 Pd   -0.00338   -0.00637    0.23700
 32 Pd   -0.00637   -0.08334    0.56250
 33 O    -1.18863   -0.00874    0.07140
 34 O     1.19108   -0.00597    0.07159
 35 O    -0.00243   -0.02745   -0.33630
 36 O    -0.00467    0.06803   -0.04050
 37 Pd    0.00141    0.01991   -0.03237
 38 Pd    0.00213    0.00888    0.00327
 39 O     0.00774   -0.00826    0.00519
 40 O    -0.01167   -0.00496    0.00575
 41 O    -0.01094    0.06239   -0.00673
 42 O    -0.00110    0.03402   -0.00523
 43 Pd    0.01506   -0.05434    0.05983
 44 Pd    0.01343    0.00218    0.10123
 45 O    -0.07028   -0.32080    0.15171
 46 O     0.05811   -0.35287    0.14706
 47 O    -0.00319    0.01464   -0.01481
 48 O    -0.00047    0.02210    0.92301
 49 Pd    0.00086    0.01499   -0.19627
 50 Pd   -0.00013   -0.03740    0.34633
 51 O    -1.44852   -0.01365   -0.72977
 52 O     1.44873   -0.01345   -0.72989
 53 O    -0.00100    0.00945   -1.20207
 54 O     0.00093    0.00767    1.07266
 55 Pd   -0.00395    0.01271    0.26815
 56 Pd   -0.00119   -0.02291    0.44793
 57 O    -1.18899    0.01619    0.08759
 58 O     1.19099    0.01187    0.08884
 59 O    -0.00793    0.05553   -0.34819
 60 O     0.00966   -0.05410   -0.02045
 61 Pd   -0.00045    0.01606   -0.04011
 62 Pd   -0.00094    0.00851    0.00062
 63 O    -0.01458   -0.00966   -0.00279
 64 O     0.01082   -0.01352    0.00227
 65 O    -0.00367   -0.01096    0.02217
 66 O    -0.00637   -0.00907   -0.01156
 67 Pd    0.01203   -0.00722    0.01993
 68 Pd   -0.00147    0.02765    0.04312
 69 O    -0.05840   -0.09633    0.04951
 70 O     0.02683   -0.05230    0.04546
 71 O    -0.00193    0.01137   -0.02229
 72 N     0.12460   -0.00117    0.29833
 73 N    -0.11923    0.01672   -0.60997
 74 O     0.03637    0.04830    0.11892
 75 O     0.00559    0.24002   -0.09625

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.230574    1.666614   23.992406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229600    1.853478   25.120436    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214341    2.046822   26.288467    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219287    4.707482   23.037341    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:57:39  -3.58   +inf  -358.292886    3      1      
iter:   2  07:01:34  -2.60  -2.45  -365.832308    3      1      
iter:   3  07:06:02  -2.94  -1.65  -358.233749    4      1      
iter:   4  07:10:21  -3.64  -2.61  -358.163546    4      1      
iter:   5  07:14:38  -4.29  -3.01  -358.153418    3      1      
iter:   6  07:18:54  -4.51  -3.12  -358.148860    3      1      
iter:   7  07:22:54  -5.08  -3.76  -358.148109    3      1      
iter:   8  07:26:32  -5.59  -4.09  -358.147993    3      1      
iter:   9  07:30:11  -5.98  -4.32  -358.147853    2      1      
iter:  10  07:33:52  -6.17  -4.37  -358.147699    2      1      
iter:  11  07:37:46  -6.28  -4.45  -358.147663    2      1      
iter:  12  07:42:13  -6.52  -3.93  -358.147821    2      1      
iter:  13  07:46:33  -6.86  -4.34  -358.147531    2      1      
iter:  14  07:50:49  -7.01  -4.45  -358.147581    2      1      
iter:  15  07:55:05  -6.91  -4.51  -358.147613    2      1      
iter:  16  07:59:21  -7.18  -4.83  -358.147601    2      1      
iter:  17  08:03:09  -7.61  -4.78  -358.147598    2      1      

Converged after 17 iterations.

Dipole moment: (-56.805030, -54.390929, -0.021770) |e|*Ang

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

Kinetic:        +52.176246
Potential:     -255.964302
External:        +0.000000
XC:            -175.465769
Entropy (-ST):   -2.167945
Local:          +22.190198
--------------------------
Free energy:   -359.231571
Extrapolated:  -358.147598

Fermi level: -6.88380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94624    0.14471
  0   345     -6.93184    0.13730
  0   346     -6.85324    0.09426
  0   347     -6.80765    0.07074

  1   344     -6.91061    0.25183
  1   345     -6.88197    0.22019
  1   346     -6.85613    0.19168
  1   347     -6.82089    0.15454



Forces in eV/Ang:
  0 O    -0.00003   -0.03154    0.92191
  1 Pd    0.00005    0.00318   -0.19743
  2 Pd    0.00002    0.03819    0.33856
  3 O    -1.43922   -0.00113   -0.73230
  4 O     1.43952   -0.00119   -0.73237
  5 O    -0.00111   -0.07001   -1.17127
  6 O     0.00045    0.00434    1.08742
  7 Pd   -0.00433   -0.02814    0.24655
  8 Pd   -0.00206    0.19561    0.64181
  9 O    -1.18759   -0.00011    0.10764
 10 O     1.18757    0.00090    0.10712
 11 O    -0.00716    0.01673   -0.35978
 12 O     0.00213    0.02246    0.08577
 13 Pd   -0.00460   -0.00307   -0.09292
 14 Pd   -0.00143   -0.01628   -0.01490
 15 O     0.00051    0.00386   -0.00348
 16 O    -0.01622    0.00756    0.01340
 17 O    -0.01119   -0.03768    0.10792
 18 O     0.02324    0.00446    0.01796
 19 Pd    0.00212    0.03190    0.09098
 20 Ir   -0.03534   -0.03692   -0.90220
 21 O    -0.16296    0.24283    0.20876
 22 O     0.15836    0.24664    0.20401
 23 O    -0.00504   -0.00141   -0.11192
 24 O     0.00000    0.00257    0.90248
 25 Pd    0.00105   -0.00372   -0.20528
 26 Pd   -0.00002   -0.00181    0.34331
 27 O    -1.44561    0.01587   -0.72635
 28 O     1.44585    0.01564   -0.72643
 29 O    -0.00213    0.02961   -1.25664
 30 O     0.00064   -0.00445    1.12908
 31 Pd   -0.00338   -0.00613    0.23796
 32 Pd   -0.00636   -0.08292    0.56347
 33 O    -1.18875   -0.00850    0.07244
 34 O     1.19120   -0.00573    0.07262
 35 O    -0.00244   -0.02713   -0.33457
 36 O    -0.00469    0.06837   -0.03985
 37 Pd    0.00142    0.02005   -0.03138
 38 Pd    0.00215    0.00930    0.00407
 39 O     0.00785   -0.00811    0.00590
 40 O    -0.01178   -0.00480    0.00643
 41 O    -0.01102    0.06330   -0.00346
 42 O    -0.00110    0.03405   -0.00493
 43 Pd    0.01528   -0.05499    0.05964
 44 Pd    0.01435    0.00609    0.06946
 45 O    -0.06871   -0.32176    0.15080
 46 O     0.05601   -0.35461    0.14615
 47 O    -0.00357    0.01455   -0.01398
 48 O    -0.00047    0.02196    0.92278
 49 Pd    0.00085    0.01499   -0.19614
 50 Pd   -0.00013   -0.03761    0.34640
 51 O    -1.44875   -0.01367   -0.72995
 52 O     1.44896   -0.01347   -0.73008
 53 O    -0.00101    0.00946   -1.20175
 54 O     0.00094    0.00744    1.07473
 55 Pd   -0.00395    0.01272    0.26904
 56 Pd   -0.00119   -0.02315    0.44907
 57 O    -1.18914    0.01624    0.08863
 58 O     1.19114    0.01191    0.08987
 59 O    -0.00796    0.05528   -0.34652
 60 O     0.00972   -0.05429   -0.01950
 61 Pd   -0.00053    0.01557   -0.03947
 62 Pd   -0.00094    0.00818    0.00144
 63 O    -0.01459   -0.00971   -0.00227
 64 O     0.01084   -0.01359    0.00280
 65 O    -0.00366   -0.01139    0.02156
 66 O    -0.00627   -0.00897   -0.01124
 67 Pd    0.01213   -0.00674    0.01957
 68 Pd   -0.00154    0.02883    0.04514
 69 O    -0.05776   -0.09712    0.04859
 70 O     0.02607   -0.05253    0.04425
 71 O    -0.00194    0.01124   -0.02199
 72 N     0.08972   -0.00125    0.51566
 73 N    -0.09035   -0.12828   -0.95858
 74 O     0.03257    0.03638    0.28238
 75 O     0.00847    0.24205   -0.05732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232993    1.668202   23.997100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.228457    1.858193   25.125392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212618    2.052284   26.291851    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218729    4.706315   23.035671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:37:17  -3.47   +inf  -358.403804    3      1      
iter:   2  08:41:31  -2.33  -2.33  -370.618565    36     1      
iter:   3  08:45:07  -2.65  -1.55  -358.445564    4      1      
iter:   4  08:48:43  -3.34  -2.34  -358.190731    4      1      
iter:   5  08:52:19  -4.03  -2.81  -358.173833    3      1      
iter:   6  08:55:54  -4.20  -2.82  -358.148699    3      1      
iter:   7  09:00:04  -4.73  -3.54  -358.146328    3      1      
iter:   8  09:04:15  -5.33  -3.80  -358.146387    2      1      
iter:   9  09:08:21  -5.67  -4.02  -358.146349    2      1      
iter:  10  09:12:28  -5.88  -4.20  -358.146326    3      1      
iter:  11  09:16:36  -6.25  -4.27  -358.145875    2      1      
iter:  12  09:20:28  -6.51  -4.13  -358.146156    2      1      
iter:  13  09:24:02  -6.55  -4.42  -358.146121    2      1      
iter:  14  09:27:38  -6.61  -4.52  -358.145903    2      1      
iter:  15  09:31:15  -6.93  -4.06  -358.145909    2      1      
iter:  16  09:35:05  -7.21  -4.57  -358.145974    2      1      
iter:  17  09:39:18  -7.48  -4.72  -358.145936    2      1      

Converged after 17 iterations.

Dipole moment: (-56.805041, -54.388592, -0.019124) |e|*Ang

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

Kinetic:        +52.269031
Potential:     -256.034233
External:        +0.000000
XC:            -175.486259
Entropy (-ST):   -2.167736
Local:          +22.189392
--------------------------
Free energy:   -359.229804
Extrapolated:  -358.145936

Fermi level: -6.88114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94370    0.14477
  0   345     -6.92925    0.13733
  0   346     -6.85041    0.09417
  0   347     -6.80490    0.07069

  1   344     -6.90794    0.25182
  1   345     -6.87930    0.22018
  1   346     -6.85360    0.19181
  1   347     -6.81835    0.15466



Forces in eV/Ang:
  0 O    -0.00003   -0.03160    0.92183
  1 Pd    0.00005    0.00339   -0.19671
  2 Pd    0.00002    0.03820    0.33872
  3 O    -1.43886   -0.00098   -0.73251
  4 O     1.43916   -0.00103   -0.73258
  5 O    -0.00113   -0.07001   -1.17145
  6 O     0.00046    0.00436    1.09015
  7 Pd   -0.00433   -0.02794    0.24755
  8 Pd   -0.00205    0.19560    0.64252
  9 O    -1.18767    0.00009    0.10782
 10 O     1.18764    0.00111    0.10729
 11 O    -0.00719    0.01672   -0.35967
 12 O     0.00226    0.02243    0.08635
 13 Pd   -0.00464   -0.00260   -0.09290
 14 Pd   -0.00142   -0.01613   -0.01449
 15 O     0.00062    0.00401   -0.00323
 16 O    -0.01632    0.00771    0.01357
 17 O    -0.01135   -0.03776    0.10780
 18 O     0.02337    0.00448    0.01781
 19 Pd    0.00213    0.03228    0.09113
 20 Ir   -0.03495   -0.03628   -0.90740
 21 O    -0.16356    0.24369    0.21096
 22 O     0.15893    0.24772    0.20667
 23 O    -0.00458   -0.00149   -0.11335
 24 O    -0.00000    0.00249    0.90232
 25 Pd    0.00104   -0.00389   -0.20457
 26 Pd   -0.00002   -0.00199    0.34332
 27 O    -1.44525    0.01571   -0.72656
 28 O     1.44548    0.01548   -0.72665
 29 O    -0.00214    0.02958   -1.25682
 30 O     0.00066   -0.00467    1.13223
 31 Pd   -0.00338   -0.00637    0.23900
 32 Pd   -0.00634   -0.08319    0.56451
 33 O    -1.18883   -0.00870    0.07266
 34 O     1.19128   -0.00593    0.07284
 35 O    -0.00245   -0.02739   -0.33449
 36 O    -0.00468    0.06770   -0.03937
 37 Pd    0.00141    0.01976   -0.03106
 38 Pd    0.00217    0.00915    0.00465
 39 O     0.00791   -0.00832    0.00627
 40 O    -0.01182   -0.00502    0.00673
 41 O    -0.01113    0.06334   -0.00234
 42 O    -0.00107    0.03408   -0.00568
 43 Pd    0.01548   -0.05584    0.05886
 44 Pd    0.01525    0.01056    0.04611
 45 O    -0.06790   -0.32391    0.15012
 46 O     0.05452   -0.35809    0.14543
 47 O    -0.00353    0.01463   -0.01396
 48 O    -0.00047    0.02207    0.92258
 49 Pd    0.00085    0.01499   -0.19553
 50 Pd   -0.00013   -0.03744    0.34640
 51 O    -1.44834   -0.01367   -0.73028
 52 O     1.44855   -0.01347   -0.73041
 53 O    -0.00101    0.00948   -1.20199
 54 O     0.00095    0.00765    1.07793
 55 Pd   -0.00395    0.01275    0.27012
 56 Pd   -0.00118   -0.02279    0.45007
 57 O    -1.18920    0.01625    0.08881
 58 O     1.19120    0.01191    0.09005
 59 O    -0.00798    0.05555   -0.34642
 60 O     0.00977   -0.05357   -0.01962
 61 Pd   -0.00065    0.01500   -0.03943
 62 Pd   -0.00091    0.00827    0.00199
 63 O    -0.01453   -0.00974   -0.00201
 64 O     0.01081   -0.01361    0.00302
 65 O    -0.00379   -0.01110    0.02228
 66 O    -0.00614   -0.00905   -0.01179
 67 Pd    0.01233   -0.00628    0.01901
 68 Pd   -0.00163    0.02961    0.04566
 69 O    -0.05809   -0.09783    0.04764
 70 O     0.02605   -0.05241    0.04283
 71 O    -0.00193    0.01129   -0.02203
 72 N     0.07245    0.00973    0.58659
 73 N    -0.04517   -0.16015   -1.15015
 74 O     0.01887    0.05617    0.36607
 75 O     0.01027    0.24560   -0.03289

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236102    1.669757   24.003456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227043    1.864379   25.131828    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210474    2.058982   26.295778    ( 0.0000,  0.0000,  0.0000)
  75 O      3.217842    4.704553   23.032974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:21:10  -3.30   +inf  -358.257853    3      1      
iter:   2  10:24:55  -2.69  -2.52  -363.469693    3      1      
iter:   3  10:28:24  -2.86  -1.73  -358.564431    4      1      
iter:   4  10:31:44  -3.49  -2.25  -358.173077    4      1      
iter:   5  10:35:11  -4.20  -2.90  -358.151149    3      1      
iter:   6  10:38:34  -4.54  -3.08  -358.145059    3      1      
iter:   7  10:42:08  -4.99  -3.66  -358.143224    3      1      
iter:   8  10:45:55  -5.47  -3.89  -358.143327    2      1      
iter:   9  10:49:35  -5.79  -4.04  -358.143666    2      1      
iter:  10  10:53:20  -6.09  -3.81  -358.143322    2      1      
iter:  11  10:57:04  -6.16  -4.24  -358.142652    2      1      
iter:  12  11:00:41  -6.13  -3.91  -358.142987    2      1      
iter:  13  11:04:02  -6.37  -4.35  -358.143104    2      1      
iter:  14  11:07:22  -6.66  -4.46  -358.143026    2      1      
iter:  15  11:10:43  -6.78  -4.59  -358.142937    2      1      
iter:  16  11:14:06  -6.76  -4.52  -358.143071    2      1      
iter:  17  11:17:28  -7.15  -4.42  -358.143108    2      1      
iter:  18  11:20:59  -7.51  -4.67  -358.142998    2      1      

Converged after 18 iterations.

Dipole moment: (-56.805328, -54.385492, -0.015061) |e|*Ang

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

Kinetic:        +52.593989
Potential:     -256.297464
External:        +0.000000
XC:            -175.547048
Entropy (-ST):   -2.167274
Local:          +22.191162
--------------------------
Free energy:   -359.226635
Extrapolated:  -358.142998

Fermi level: -6.87709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.93984    0.14487
  0   345     -6.92522    0.13734
  0   346     -6.84620    0.09409
  0   347     -6.80072    0.07063

  1   344     -6.90392    0.25185
  1   345     -6.87523    0.22015
  1   346     -6.84973    0.19201
  1   347     -6.81449    0.15485



Forces in eV/Ang:
  0 O    -0.00003   -0.03168    0.92172
  1 Pd    0.00006    0.00319   -0.19618
  2 Pd    0.00002    0.03819    0.33934
  3 O    -1.43855   -0.00111   -0.73253
  4 O     1.43886   -0.00117   -0.73260
  5 O    -0.00113   -0.07003   -1.17173
  6 O     0.00045    0.00435    1.09318
  7 Pd   -0.00433   -0.02816    0.24889
  8 Pd   -0.00205    0.19556    0.64321
  9 O    -1.18760   -0.00011    0.10797
 10 O     1.18757    0.00091    0.10744
 11 O    -0.00720    0.01671   -0.35978
 12 O     0.00228    0.02272    0.08715
 13 Pd   -0.00468   -0.00319   -0.09257
 14 Pd   -0.00140   -0.01617   -0.01432
 15 O     0.00039    0.00390   -0.00311
 16 O    -0.01608    0.00758    0.01370
 17 O    -0.01148   -0.03852    0.10766
 18 O     0.02346    0.00448    0.01733
 19 Pd    0.00206    0.03196    0.09086
 20 Ir   -0.03449   -0.03556   -0.91650
 21 O    -0.16456    0.24368    0.21178
 22 O     0.15997    0.24789    0.20813
 23 O    -0.00404   -0.00166   -0.11622
 24 O    -0.00000    0.00259    0.90233
 25 Pd    0.00104   -0.00367   -0.20410
 26 Pd   -0.00003   -0.00186    0.34404
 27 O    -1.44492    0.01584   -0.72657
 28 O     1.44516    0.01562   -0.72666
 29 O    -0.00213    0.02961   -1.25729
 30 O     0.00066   -0.00446    1.13501
 31 Pd   -0.00338   -0.00615    0.24027
 32 Pd   -0.00633   -0.08271    0.56559
 33 O    -1.18869   -0.00849    0.07283
 34 O     1.19114   -0.00572    0.07301
 35 O    -0.00245   -0.02716   -0.33479
 36 O    -0.00476    0.06763   -0.03888
 37 Pd    0.00141    0.01982   -0.03100
 38 Pd    0.00216    0.00953    0.00470
 39 O     0.00755   -0.00830    0.00655
 40 O    -0.01140   -0.00495    0.00703
 41 O    -0.01133    0.06367   -0.00247
 42 O    -0.00103    0.03424   -0.00604
 43 Pd    0.01575   -0.05666    0.05742
 44 Pd    0.01679    0.01899    0.00599
 45 O    -0.06710   -0.32634    0.14830
 46 O     0.05273   -0.36242    0.14328
 47 O    -0.00339    0.01525   -0.01544
 48 O    -0.00047    0.02202    0.92259
 49 Pd    0.00085    0.01501   -0.19499
 50 Pd   -0.00013   -0.03756    0.34714
 51 O    -1.44807   -0.01366   -0.73019
 52 O     1.44828   -0.01346   -0.73032
 53 O    -0.00102    0.00943   -1.20239
 54 O     0.00095    0.00745    1.08061
 55 Pd   -0.00395    0.01270    0.27146
 56 Pd   -0.00117   -0.02305    0.45101
 57 O    -1.18917    0.01624    0.08895
 58 O     1.19116    0.01192    0.09019
 59 O    -0.00800    0.05533   -0.34654
 60 O     0.00983   -0.05310   -0.01939
 61 Pd   -0.00081    0.01447   -0.03939
 62 Pd   -0.00088    0.00804    0.00218
 63 O    -0.01492   -0.00980   -0.00185
 64 O     0.01123   -0.01369    0.00321
 65 O    -0.00385   -0.01087    0.02344
 66 O    -0.00604   -0.00917   -0.01195
 67 Pd    0.01258   -0.00511    0.01828
 68 Pd   -0.00175    0.02989    0.04402
 69 O    -0.05983   -0.09908    0.04501
 70 O     0.02714   -0.05225    0.03958
 71 O    -0.00193    0.01081   -0.02375
 72 N     0.05999    0.04133    0.64620
 73 N     0.02654   -0.21374   -1.40806
 74 O     0.00354    0.11398    0.55331
 75 O     0.01489    0.25213    0.01209

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239595    1.671480   24.009790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226120    1.871293   25.138342    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208006    2.066981   26.301386    ( 0.0000,  0.0000,  0.0000)
  75 O      3.216786    4.702564   23.029988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:21:17  -3.22   +inf  -358.169322    3      1      
iter:   2  12:24:49  -3.27  -2.79  -359.717126    4      1      
iter:   3  12:28:35  -3.76  -1.95  -358.209650    3      1      
iter:   4  12:32:20  -3.84  -2.64  -358.143709    3      1      
iter:   5  12:36:05  -4.68  -3.56  -358.140651    3      1      
iter:   6  12:39:49  -4.96  -3.84  -358.142338    3      1      
iter:   7  12:43:33  -5.36  -3.46  -358.140130    2      1      
iter:   8  12:47:18  -5.62  -3.96  -358.140439    2      1      
iter:   9  12:50:43  -5.99  -4.22  -358.140655    2      1      
iter:  10  12:54:02  -6.41  -3.98  -358.140337    2      1      
iter:  11  12:57:22  -6.62  -4.29  -358.140452    3      1      
iter:  12  13:00:42  -6.42  -4.14  -358.140213    2      1      
iter:  13  13:04:03  -6.27  -4.53  -358.140257    3      1      
iter:  14  13:07:24  -6.68  -4.61  -358.140131    2      1      
iter:  15  13:10:54  -7.44  -4.67  -358.140335    2      1      

Converged after 15 iterations.

Dipole moment: (-56.805438, -54.383329, -0.012279) |e|*Ang

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

Kinetic:        +52.667842
Potential:     -256.356578
External:        +0.000000
XC:            -175.554080
Entropy (-ST):   -2.166610
Local:          +22.185787
--------------------------
Free energy:   -359.223640
Extrapolated:  -358.140335

Fermi level: -6.87472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.93770    0.14498
  0   345     -6.92293    0.13738
  0   346     -6.84393    0.09414
  0   347     -6.79816    0.07054

  1   344     -6.90171    0.25202
  1   345     -6.87287    0.22017
  1   346     -6.84766    0.19234
  1   347     -6.81238    0.15511



Forces in eV/Ang:
  0 O    -0.00003   -0.03175    0.92039
  1 Pd    0.00006    0.00334   -0.19739
  2 Pd    0.00003    0.03818    0.33791
  3 O    -1.43810   -0.00098   -0.73290
  4 O     1.43841   -0.00104   -0.73297
  5 O    -0.00115   -0.07007   -1.17244
  6 O     0.00045    0.00438    1.09531
  7 Pd   -0.00432   -0.02795    0.24924
  8 Pd   -0.00206    0.19558    0.64317
  9 O    -1.18748    0.00012    0.10745
 10 O     1.18744    0.00113    0.10693
 11 O    -0.00721    0.01673   -0.36010
 12 O     0.00235    0.02304    0.08752
 13 Pd   -0.00472   -0.00288   -0.09271
 14 Pd   -0.00139   -0.01610   -0.01358
 15 O     0.00049    0.00414   -0.00329
 16 O    -0.01618    0.00781    0.01356
 17 O    -0.01166   -0.03913    0.10774
 18 O     0.02348    0.00440    0.01626
 19 Pd    0.00192    0.03195    0.09643
 20 Ir   -0.03356   -0.03411   -0.91666
 21 O    -0.16639    0.24510    0.21772
 22 O     0.16191    0.24942    0.21465
 23 O    -0.00354   -0.00167   -0.11173
 24 O    -0.00000    0.00256    0.90088
 25 Pd    0.00103   -0.00380   -0.20532
 26 Pd   -0.00003   -0.00199    0.34259
 27 O    -1.44446    0.01569   -0.72694
 28 O     1.44470    0.01546   -0.72703
 29 O    -0.00214    0.02954   -1.25825
 30 O     0.00066   -0.00463    1.13739
 31 Pd   -0.00338   -0.00640    0.24058
 32 Pd   -0.00631   -0.08282    0.56605
 33 O    -1.18852   -0.00870    0.07235
 34 O     1.19097   -0.00595    0.07254
 35 O    -0.00245   -0.02743   -0.33521
 36 O    -0.00480    0.06739   -0.03890
 37 Pd    0.00142    0.01940   -0.03083
 38 Pd    0.00215    0.00946    0.00565
 39 O     0.00766   -0.00853    0.00668
 40 O    -0.01146   -0.00512    0.00718
 41 O    -0.01190    0.06344   -0.00340
 42 O    -0.00099    0.03443   -0.00685
 43 Pd    0.01604   -0.05708    0.06159
 44 Pd    0.01845    0.02701   -0.02373
 45 O    -0.06722   -0.32906    0.15062
 46 O     0.05182   -0.36715    0.14564
 47 O    -0.00289    0.01447   -0.01190
 48 O    -0.00047    0.02210    0.92114
 49 Pd    0.00085    0.01506   -0.19619
 50 Pd   -0.00013   -0.03742    0.34568
 51 O    -1.44762   -0.01364   -0.73067
 52 O     1.44782   -0.01344   -0.73080
 53 O    -0.00104    0.00949   -1.20326
 54 O     0.00095    0.00760    1.08297
 55 Pd   -0.00395    0.01268    0.27183
 56 Pd   -0.00117   -0.02276    0.45136
 57 O    -1.18902    0.01623    0.08841
 58 O     1.19101    0.01191    0.08966
 59 O    -0.00802    0.05557   -0.34679
 60 O     0.00994   -0.05263   -0.01992
 61 Pd   -0.00099    0.01324   -0.03923
 62 Pd   -0.00084    0.00818    0.00294
 63 O    -0.01491   -0.00995   -0.00178
 64 O     0.01127   -0.01387    0.00334
 65 O    -0.00393   -0.01070    0.02691
 66 O    -0.00593   -0.00911   -0.01297
 67 Pd    0.01292   -0.00452    0.02052
 68 Pd   -0.00190    0.03141    0.05061
 69 O    -0.06198   -0.10188    0.04283
 70 O     0.02843   -0.05340    0.03684
 71 O    -0.00192    0.01150   -0.02044
 72 N     0.04330    0.09210    0.71457
 73 N     0.04907   -0.28842   -1.60197
 74 O    -0.00656    0.17209    0.63410
 75 O     0.02012    0.25860    0.06533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
       Pd   O  OIrOOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243128    1.673600   24.016579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225170    1.877830   25.144340    ( 0.0000,  0.0000,  0.0000)
  74 O      3.205466    2.075807   26.307369    ( 0.0000,  0.0000,  0.0000)
  75 O      3.215607    4.700368   23.027120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:51  -3.12   +inf  -358.684762    4      1      
iter:   2  13:59:35  -2.02  -2.15  -383.593410    4      1      
iter:   3  14:03:20  -2.41  -1.41  -358.454108    4      1      
iter:   4  14:07:04  -3.04  -2.32  -358.181224    4      1      
iter:   5  14:10:48  -3.52  -2.83  -358.146692    3      1      
iter:   6  14:14:34  -4.03  -3.09  -358.144579    3      1      
iter:   7  14:17:56  -4.80  -3.29  -358.144198    3      1      
iter:   8  14:21:16  -4.93  -3.31  -358.142175    3      1      
iter:   9  14:24:36  -5.34  -3.37  -358.140536    2      1      
iter:  10  14:27:57  -5.52  -3.55  -358.139256    3      1      
iter:  11  14:31:18  -5.86  -3.74  -358.139539    3      1      
iter:  12  14:34:40  -5.70  -3.72  -358.138528    3      1      
iter:  13  14:38:03  -6.00  -3.65  -358.138847    3      1      
iter:  14  14:41:49  -6.48  -3.86  -358.138625    3      1      
iter:  15  14:45:33  -6.33  -4.25  -358.138432    3      1      
iter:  16  14:49:18  -6.37  -4.40  -358.138214    2      1      
iter:  17  14:53:02  -6.86  -4.31  -358.138367    2      1      
iter:  18  14:56:39  -7.15  -4.71  -358.138359    2      1      
iter:  19  14:59:59  -7.18  -4.70  -358.138409    2      1      
iter:  20  15:03:19  -7.34  -4.87  -358.138462    2      1      
iter:  21  15:06:39  -7.81  -4.67  -358.138471    2      1      

Converged after 21 iterations.

Dipole moment: (-56.805272, -54.378855, -0.012725) |e|*Ang

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

Kinetic:        +52.835559
Potential:     -256.506473
External:        +0.000000
XC:            -175.569120
Entropy (-ST):   -2.166273
Local:          +22.184699
--------------------------
Free energy:   -359.221608
Extrapolated:  -358.138471

Fermi level: -6.87558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.93832    0.14487
  0   345     -6.92375    0.13736
  0   346     -6.84498    0.09424
  0   347     -6.79934    0.07070

  1   344     -6.90246    0.25192
  1   345     -6.87384    0.22029
  1   346     -6.84822    0.19201
  1   347     -6.81288    0.15476



Forces in eV/Ang:
  0 O    -0.00003   -0.03174    0.92192
  1 Pd    0.00006    0.00333   -0.19634
  2 Pd    0.00003    0.03822    0.33852
  3 O    -1.43832   -0.00098   -0.73175
  4 O     1.43863   -0.00103   -0.73182
  5 O    -0.00114   -0.07006   -1.17176
  6 O     0.00045    0.00442    1.08925
  7 Pd   -0.00432   -0.02797    0.24750
  8 Pd   -0.00207    0.19564    0.64092
  9 O    -1.18726    0.00016    0.10764
 10 O     1.18721    0.00117    0.10710
 11 O    -0.00718    0.01674   -0.36022
 12 O     0.00222    0.02346    0.08800
 13 Pd   -0.00475   -0.00316   -0.09350
 14 Pd   -0.00144   -0.01616   -0.01452
 15 O     0.00039    0.00417   -0.00328
 16 O    -0.01610    0.00785    0.01360
 17 O    -0.01186   -0.03951    0.10547
 18 O     0.02312    0.00449    0.01690
 19 Pd    0.00141    0.03238    0.09164
 20 Ir   -0.03214   -0.03345   -0.92657
 21 O    -0.16524    0.24595    0.21350
 22 O     0.16105    0.24976    0.21039
 23 O    -0.00370   -0.00067   -0.11588
 24 O     0.00000    0.00258    0.90243
 25 Pd    0.00103   -0.00373   -0.20426
 26 Pd   -0.00003   -0.00198    0.34326
 27 O    -1.44468    0.01572   -0.72577
 28 O     1.44492    0.01549   -0.72586
 29 O    -0.00213    0.02944   -1.25767
 30 O     0.00066   -0.00464    1.13112
 31 Pd   -0.00338   -0.00643    0.23882
 32 Pd   -0.00628   -0.08254    0.56399
 33 O    -1.18827   -0.00869    0.07246
 34 O     1.19072   -0.00595    0.07264
 35 O    -0.00245   -0.02736   -0.33524
 36 O    -0.00480    0.06901   -0.04111
 37 Pd    0.00158    0.01861   -0.03244
 38 Pd    0.00214    0.00951    0.00454
 39 O     0.00761   -0.00871    0.00646
 40 O    -0.01144   -0.00526    0.00696
 41 O    -0.01133    0.06536   -0.00271
 42 O    -0.00094    0.03413   -0.00624
 43 Pd    0.01623   -0.05868    0.05836
 44 Pd    0.01959    0.03331   -0.07492
 45 O    -0.06419   -0.33452    0.14718
 46 O     0.04772   -0.37360    0.14112
 47 O    -0.00276    0.01463   -0.01450
 48 O    -0.00046    0.02203    0.92265
 49 Pd    0.00085    0.01505   -0.19512
 50 Pd   -0.00013   -0.03747    0.34632
 51 O    -1.44786   -0.01367   -0.72949
 52 O     1.44806   -0.01347   -0.72962
 53 O    -0.00106    0.00945   -1.20253
 54 O     0.00094    0.00758    1.07687
 55 Pd   -0.00395    0.01270    0.27002
 56 Pd   -0.00117   -0.02278    0.44956
 57 O    -1.18874    0.01622    0.08852
 58 O     1.19074    0.01190    0.08976
 59 O    -0.00798    0.05550   -0.34690
 60 O     0.00993   -0.05309   -0.02000
 61 Pd   -0.00105    0.01310   -0.04076
 62 Pd   -0.00087    0.00833    0.00222
 63 O    -0.01505   -0.00991   -0.00177
 64 O     0.01137   -0.01388    0.00338
 65 O    -0.00375   -0.01085    0.02470
 66 O    -0.00620   -0.00902   -0.01201
 67 Pd    0.01343   -0.00331    0.01851
 68 Pd   -0.00211    0.03228    0.04730
 69 O    -0.06034   -0.10063    0.04431
 70 O     0.02578   -0.05083    0.03824
 71 O    -0.00200    0.01040   -0.02392
 72 N     0.01867    0.12235    0.73030
 73 N     0.05741   -0.28619   -1.56480
 74 O    -0.02168    0.14137    0.58393
 75 O     0.02406    0.26704    0.11485

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246263    1.675951   24.023693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224218    1.884067   25.149939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.202929    2.083918   26.312779    ( 0.0000,  0.0000,  0.0000)
  75 O      3.214425    4.698256   23.024750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:27:23  -3.25   +inf  -358.140701    3      1      
iter:   2  15:31:07  -3.85  -3.16  -358.401860    3      1      
iter:   3  15:34:52  -4.31  -2.32  -358.147324    3      1      
iter:   4  15:38:25  -4.54  -3.13  -358.137054    3      1      
iter:   5  15:41:45  -4.78  -3.68  -358.141102    3      1      
iter:   6  15:45:04  -4.93  -3.19  -358.137695    2      1      
iter:   7  15:48:24  -5.65  -4.07  -358.136830    2      1      
iter:   8  15:51:46  -5.98  -4.34  -358.136940    2      1      
iter:   9  15:55:07  -6.22  -4.49  -358.137277    2      1      
iter:  10  15:58:28  -6.44  -4.10  -358.137045    2      1      
iter:  11  16:01:50  -6.40  -4.25  -358.136884    2      1      
iter:  12  16:05:11  -6.65  -4.05  -358.136658    2      1      
iter:  13  16:08:57  -6.52  -4.31  -358.136969    2      1      
iter:  14  16:12:41  -6.66  -4.76  -358.136874    2      1      
iter:  15  16:16:25  -7.01  -4.92  -358.136885    2      1      
iter:  16  16:20:11  -7.10  -4.74  -358.136967    2      1      
iter:  17  16:23:56  -7.50  -4.59  -358.136959    2      1      

Converged after 17 iterations.

Dipole moment: (-56.805302, -54.373727, -0.016101) |e|*Ang

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

Kinetic:        +53.040064
Potential:     -256.674382
External:        +0.000000
XC:            -175.606332
Entropy (-ST):   -2.165965
Local:          +22.186673
--------------------------
Free energy:   -359.219942
Extrapolated:  -358.136959

Fermi level: -6.87823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94102    0.14489
  0   345     -6.92639    0.13736
  0   346     -6.84760    0.09422
  0   347     -6.80205    0.07072

  1   344     -6.90512    0.25192
  1   345     -6.87652    0.22032
  1   346     -6.85092    0.19206
  1   347     -6.81559    0.15481



Forces in eV/Ang:
  0 O    -0.00003   -0.03184    0.92185
  1 Pd    0.00006    0.00325   -0.19641
  2 Pd    0.00003    0.03815    0.33938
  3 O    -1.43870   -0.00102   -0.73196
  4 O     1.43902   -0.00108   -0.73203
  5 O    -0.00117   -0.07008   -1.17144
  6 O     0.00045    0.00435    1.09077
  7 Pd   -0.00430   -0.02804    0.24818
  8 Pd   -0.00208    0.19554    0.64165
  9 O    -1.18751    0.00010    0.10783
 10 O     1.18745    0.00110    0.10728
 11 O    -0.00720    0.01667   -0.35990
 12 O     0.00234    0.02370    0.08913
 13 Pd   -0.00480   -0.00294   -0.09378
 14 Pd   -0.00145   -0.01624   -0.01422
 15 O     0.00041    0.00417   -0.00314
 16 O    -0.01612    0.00784    0.01373
 17 O    -0.01189   -0.03973    0.10474
 18 O     0.02318    0.00434    0.01701
 19 Pd    0.00150    0.03236    0.09303
 20 Ir   -0.03241   -0.03394   -0.92930
 21 O    -0.16588    0.24667    0.21576
 22 O     0.16161    0.25092    0.21347
 23 O    -0.00288   -0.00125   -0.11708
 24 O    -0.00000    0.00263    0.90229
 25 Pd    0.00102   -0.00367   -0.20436
 26 Pd   -0.00003   -0.00194    0.34415
 27 O    -1.44503    0.01574   -0.72601
 28 O     1.44527    0.01552   -0.72610
 29 O    -0.00212    0.02939   -1.25736
 30 O     0.00067   -0.00459    1.13264
 31 Pd   -0.00338   -0.00643    0.23947
 32 Pd   -0.00626   -0.08228    0.56509
 33 O    -1.18845   -0.00864    0.07266
 34 O     1.19090   -0.00591    0.07284
 35 O    -0.00246   -0.02730   -0.33494
 36 O    -0.00490    0.06882   -0.04067
 37 Pd    0.00168    0.01809   -0.03226
 38 Pd    0.00214    0.00975    0.00486
 39 O     0.00772   -0.00882    0.00667
 40 O    -0.01150   -0.00532    0.00713
 41 O    -0.01163    0.06630   -0.00061
 42 O    -0.00095    0.03420   -0.00655
 43 Pd    0.01664   -0.05967    0.05787
 44 Pd    0.02168    0.04114   -0.11755
 45 O    -0.06257   -0.33692    0.14660
 46 O     0.04480   -0.37856    0.14027
 47 O    -0.00318    0.01499   -0.01487
 48 O    -0.00046    0.02203    0.92253
 49 Pd    0.00085    0.01514   -0.19520
 50 Pd   -0.00013   -0.03746    0.34727
 51 O    -1.44825   -0.01365   -0.72969
 52 O     1.44845   -0.01344   -0.72983
 53 O    -0.00109    0.00947   -1.20225
 54 O     0.00094    0.00760    1.07825
 55 Pd   -0.00394    0.01271    0.27067
 56 Pd   -0.00117   -0.02269    0.45064
 57 O    -1.18901    0.01626    0.08866
 58 O     1.19100    0.01194    0.08990
 59 O    -0.00799    0.05552   -0.34655
 60 O     0.01003   -0.05263   -0.01935
 61 Pd   -0.00117    0.01216   -0.04107
 62 Pd   -0.00088    0.00832    0.00249
 63 O    -0.01513   -0.00994   -0.00170
 64 O     0.01148   -0.01393    0.00348
 65 O    -0.00370   -0.01086    0.02472
 66 O    -0.00614   -0.00891   -0.01214
 67 Pd    0.01366   -0.00233    0.01973
 68 Pd   -0.00234    0.03388    0.04867
 69 O    -0.06154   -0.10255    0.04337
 70 O     0.02644   -0.05096    0.03649
 71 O    -0.00197    0.01061   -0.02397
 72 N    -0.01534    0.09417    0.67134
 73 N     0.07609   -0.31449   -1.42443
 74 O    -0.02625    0.09731    0.58001
 75 O     0.02330    0.26957    0.16224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.249046    1.678024   24.030634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223406    1.889770   25.155720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200457    2.091491   26.318452    ( 0.0000,  0.0000,  0.0000)
  75 O      3.213215    4.696200   23.022783    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:22  -3.28   +inf  -358.163492    3      1      
iter:   2  17:03:43  -3.22  -2.75  -360.260351    3      1      
iter:   3  17:07:05  -3.64  -1.89  -358.165551    3      1      
iter:   4  17:10:26  -4.06  -2.82  -358.138617    3      1      
iter:   5  17:13:47  -4.64  -3.42  -358.136086    3      1      
iter:   6  17:17:11  -4.99  -3.53  -358.135913    3      1      
iter:   7  17:20:33  -5.19  -4.16  -358.136032    3      1      
iter:   8  17:24:11  -5.67  -3.99  -358.135856    2      1      
iter:   9  17:27:56  -6.14  -4.36  -358.135608    2      1      
iter:  10  17:31:40  -6.48  -4.44  -358.136067    2      1      
iter:  11  17:35:24  -6.61  -4.04  -358.135812    2      1      
iter:  12  17:39:10  -6.28  -4.30  -358.135580    2      1      
iter:  13  17:42:56  -6.70  -4.52  -358.135589    2      1      
iter:  14  17:46:41  -6.72  -4.24  -358.135604    2      1      
iter:  15  17:50:21  -6.96  -4.89  -358.135577    2      1      
iter:  16  17:53:42  -7.14  -4.82  -358.135588    2      1      
iter:  17  17:57:01  -7.36  -4.96  -358.135688    2      1      
iter:  18  18:00:21  -7.62  -4.75  -358.135553    2      1      

Converged after 18 iterations.

Dipole moment: (-56.805265, -54.370216, -0.017908) |e|*Ang

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

Kinetic:        +53.166562
Potential:     -256.780439
External:        +0.000000
XC:            -175.625566
Entropy (-ST):   -2.165965
Local:          +22.186874
--------------------------
Free energy:   -359.218536
Extrapolated:  -358.135553

Fermi level: -6.87979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -6.94251    0.14486
  0   345     -6.92796    0.13736
  0   346     -6.84911    0.09420
  0   347     -6.80386    0.07084

  1   344     -6.90656    0.25179
  1   345     -6.87813    0.22038
  1   346     -6.85233    0.19190
  1   347     -6.81701    0.15467



Forces in eV/Ang:
  0 O    -0.00003   -0.03189    0.92170
  1 Pd    0.00006    0.00310   -0.19566
  2 Pd    0.00003    0.03809    0.34014
  3 O    -1.43881   -0.00111   -0.73179
  4 O     1.43912   -0.00116   -0.73185
  5 O    -0.00118   -0.07005   -1.17098
  6 O     0.00045    0.00428    1.09090
  7 Pd   -0.00429   -0.02821    0.24779
  8 Pd   -0.00209    0.19546    0.64119
  9 O    -1.18759   -0.00002    0.10792
 10 O     1.18753    0.00099    0.10737
 11 O    -0.00719    0.01660   -0.36051
 12 O     0.00234    0.02395    0.08902
 13 Pd   -0.00483   -0.00326   -0.09571
 14 Pd   -0.00148   -0.01620   -0.01587
 15 O     0.00041    0.00409   -0.00326
 16 O    -0.01614    0.00776    0.01357
 17 O    -0.01203   -0.03955    0.10128
 18 O     0.02300    0.00418    0.01716
 19 Pd    0.00128    0.03262    0.09255
 20 Ir   -0.03174   -0.03360   -0.93236
 21 O    -0.16559    0.24750    0.21520
 22 O     0.16139    0.25177    0.21326
 23 O    -0.00263   -0.00115   -0.11616
 24 O     0.00000    0.00269    0.90217
 25 Pd    0.00102   -0.00355   -0.20362
 26 Pd   -0.00004   -0.00182    0.34494
 27 O    -1.44510    0.01578   -0.72587
 28 O     1.44534    0.01555   -0.72596
 29 O    -0.00211    0.02935   -1.25674
 30 O     0.00067   -0.00446    1.13271
 31 Pd   -0.00338   -0.00636    0.23913
 32 Pd   -0.00624   -0.08189    0.56501
 33 O    -1.18847   -0.00855    0.07280
 34 O     1.19093   -0.00582    0.07297
 35 O    -0.00246   -0.02713   -0.33541
 36 O    -0.00497    0.06941   -0.04174
 37 Pd    0.00181    0.01789   -0.03425
 38 Pd    0.00215    0.01007    0.00324
 39 O     0.00780   -0.00882    0.00641
 40 O    -0.01157   -0.00528    0.00681
 41 O    -0.01146    0.06777   -0.00088
 42 O    -0.00096    0.03413   -0.00644
 43 Pd    0.01694   -0.06048    0.05717
 44 Pd    0.02297    0.04611   -0.14989
 45 O    -0.06064   -0.34005    0.14478
 46 O     0.04165   -0.38353    0.13758
 47 O    -0.00333    0.01503   -0.01459
 48 O    -0.00046    0.02199    0.92244
 49 Pd    0.00085    0.01522   -0.19442
 50 Pd   -0.00013   -0.03752    0.34810
 51 O    -1.44836   -0.01359   -0.72946
 52 O     1.44856   -0.01339   -0.72959
 53 O    -0.00110    0.00941   -1.20178
 54 O     0.00094    0.00756    1.07815
 55 Pd   -0.00393    0.01276    0.27039
 56 Pd   -0.00117   -0.02274    0.45061
 57 O    -1.18908    0.01631    0.08879
 58 O     1.19108    0.01198    0.09002
 59 O    -0.00797    0.05541   -0.34715
 60 O     0.01006   -0.05250   -0.01973
 61 Pd   -0.00126    0.01157   -0.04324
 62 Pd   -0.00091    0.00810    0.00089
 63 O    -0.01523   -0.00996   -0.00193
 64 O     0.01157   -0.01398    0.00326
 65 O    -0.00355   -0.01143    0.02124
 66 O    -0.00627   -0.00878   -0.01222
 67 Pd    0.01403   -0.00173    0.01963
 68 Pd   -0.00257    0.03505    0.04935
 69 O    -0.06139   -0.10302    0.04495
 70 O     0.02558   -0.04996    0.03755
 71 O    -0.00198    0.01059   -0.02348
 72 N    -0.02510    0.10204    0.62777
 73 N     0.08983   -0.31735   -1.36251
 74 O    -0.00731    0.14213    0.59010
 75 O     0.01890    0.26707    0.18624

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 O                 
             O   N                 
                  O  Pd            
          O Pd  NO     O           
             O     Pd              
        OPd   O     OO             
           O Pd                    
            O  OIrOOPd   O         
       Pd Pd         O             
             O  O Pd  O            
                   O Pd            
        PdO Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  O Pd  O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252524    1.667505   16.592007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248995   -0.012440   17.808393    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.002924    1.641318   17.841509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.239946    0.001013   17.928756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258769    0.001907   17.933648    ( 0.0000,  0.0000,  0.0000)
  17 O      3.243736    1.634712   19.178329    ( 0.0000,  0.0000,  0.0000)
  18 O      0.013813    1.640923   19.878788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001139    0.033000   21.130670    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.251238    1.646892   21.028327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.458620    0.074687   21.234290    ( 0.0000,  0.0000,  0.0000)
  22 O      2.044600    0.074777   21.239781    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002826    1.652808   22.362755    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.258811    4.903425   16.570695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.248739    3.311841   17.846036    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.002551    4.914510   17.861654    ( 0.0000,  0.0000,  0.0000)
  39 O      1.235616    3.285545   17.909097    ( 0.0000,  0.0000,  0.0000)
  40 O      5.260753    3.285225   17.922957    ( 0.0000,  0.0000,  0.0000)
  41 O      3.234457    4.939761   19.135276    ( 0.0000,  0.0000,  0.0000)
  42 O      0.000497    4.919819   19.898499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.001123    3.257268   21.128941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.251538    4.943218   21.214295    ( 0.0000,  0.0000,  0.0000)
  45 O      4.471144    3.206644   21.131811    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031233    3.205940   21.151624    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000660    4.897237   22.346018    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.250685    8.170048   16.577436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248281    6.533980   17.832296    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002645    8.185753   17.854696    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238343    6.546211   17.866439    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260935    6.545978   17.875204    ( 0.0000,  0.0000,  0.0000)
  65 O      3.266675    8.185028   19.055464    ( 0.0000,  0.0000,  0.0000)
  66 O      0.022226    8.197217   19.894038    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.000647    6.569865   21.135647    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249856    8.204202   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      4.477045    6.608795   21.297005    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026429    6.608359   21.300278    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.001267    8.224307   22.353016    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251682    1.680139   24.037167    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222786    1.895087   25.161052    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198329    2.099460   26.324386    ( 0.0000,  0.0000,  0.0000)
  75 O      3.211961    4.694312   23.021109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:08  -3.29   +inf  -358.162218    3      1      
iter:   2  18:38:34  -3.40  -2.88  -359.176898    4      1      
iter:   3  18:41:54  -3.56  -2.03  -358.221971    3      1      
