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

User:   hao@node420.cluster
Date:   Fri Mar 18 08:02:02 2022
Arch:   x86_64
Pid:    10244
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Ir as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3743996.500324

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 93.40 MiB
  Calculator: 905.34 MiB
    Density: 21.81 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.62 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 4.08 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.14 MiB
    Wavefunctions: 879.46 MiB
      Arrays psit_nG: 705.52 MiB
      Eigensolver: 169.34 MiB
      Projections: 2.18 MiB
      Projectors: 2.42 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   PdO             
        OPd   O     O              
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  PdO       O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
       Pd   O  O   OPd  O          
        O  Pd        O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.260413    3.846804   25.959373    ( 0.0000,  0.0000,  0.0000)
  73 N      2.893886    3.110520   25.453116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.147913    4.729076   22.984883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:18  +0.96   +inf  -616.019774    4      1      
iter:   2  08:13:11  +0.02  -0.94  -559.839092    39     1      
iter:   3  08:18:07  +0.48  -0.98  -983.294202    39     1      
iter:   4  08:23:05  -0.03  -0.84  -465.415758    37     1      
iter:   5  08:28:00  -0.01  -1.14  -396.025307    38     1      
iter:   6  08:32:54  -0.84  -1.21  -380.262916    36     1      
iter:   7  08:37:51  -1.21  -1.28  -377.814953    4      1      
iter:   8  08:42:48  -1.22  -1.31  -391.418762    34     1      
iter:   9  08:47:46  -1.41  -1.28  -365.494998    3      1      
iter:  10  08:52:45  -1.92  -1.42  -359.784079    36     1      
iter:  11  08:57:46  -2.66  -1.44  -359.580317    3      1      
iter:  12  09:02:48  -2.57  -1.45  -358.205132    4      1      
iter:  13  09:07:50  -2.15  -1.48  -356.578480    37     1      
iter:  14  09:12:51  -1.90  -1.55  -359.260691    3      1      
iter:  15  09:17:52  -1.98  -1.52  -357.772934    5      1      
iter:  16  09:22:54  -2.26  -1.58  -357.891941    4      1      
iter:  17  09:27:56  -1.98  -1.63  -358.635472    34     1      
iter:  18  09:32:58  -2.30  -1.64  -354.580742    3      1      
iter:  19  09:37:58  -2.45  -1.82  -354.049845    37     1      
iter:  20  09:42:58  -2.72  -1.84  -353.751049    4      1      
iter:  21  09:47:58  -2.47  -1.93  -353.631512    4      1      
iter:  22  09:52:59  -2.51  -2.11  -353.518458    4      1      
iter:  23  09:57:58  -2.72  -2.16  -353.299459    2      1      
iter:  24  10:02:57  -3.02  -2.39  -353.360885    3      1      
iter:  25  10:07:56  -3.31  -2.37  -353.283691    3      1      
iter:  26  10:12:54  -3.62  -2.46  -353.243049    3      1      
iter:  27  10:17:54  -3.64  -2.57  -353.245892    3      1      
iter:  28  10:22:53  -3.33  -2.57  -353.244287    4      1      
iter:  29  10:27:52  -3.57  -2.60  -353.207194    3      1      
iter:  30  10:32:52  -3.72  -2.77  -353.201569    3      1      
iter:  31  10:37:49  -3.84  -2.83  -353.193851    3      1      
iter:  32  10:42:48  -4.07  -2.93  -353.195234    3      1      
iter:  33  10:47:48  -4.51  -2.90  -353.189322    3      1      
iter:  34  10:52:47  -4.69  -3.01  -353.195318    3      1      
iter:  35  10:57:44  -4.41  -2.97  -353.187412    4      1      
iter:  36  11:02:40  -4.48  -3.09  -353.186089    3      1      
iter:  37  11:07:38  -4.78  -3.23  -353.186634    2      1      
iter:  38  11:12:35  -4.98  -3.29  -353.185800    3      1      
iter:  39  11:17:33  -5.32  -3.49  -353.185532    3      1      
iter:  40  11:22:30  -5.17  -3.49  -353.187165    3      1      
iter:  41  11:27:28  -5.46  -3.55  -353.185443    3      1      
iter:  42  11:32:26  -5.70  -3.83  -353.186291    3      1      
iter:  43  11:37:25  -6.06  -3.76  -353.185939    3      1      
iter:  44  11:42:23  -6.20  -3.97  -353.185538    2      1      
iter:  45  11:47:21  -6.50  -4.19  -353.185508    3      1      
iter:  46  11:52:19  -6.88  -4.28  -353.185540    2      1      
iter:  47  11:57:16  -6.95  -4.23  -353.185423    2      1      
iter:  48  12:02:14  -7.12  -4.20  -353.185474    2      1      
iter:  49  12:07:13  -7.20  -4.46  -353.185535    2      1      
iter:  50  12:12:12  -7.40  -4.48  -353.185406    2      1      

Converged after 50 iterations.

Dipole moment: (-53.555636, -53.558584, -0.292600) |e|*Ang

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

Kinetic:        +51.326540
Potential:     -255.769906
External:        +0.000000
XC:            -169.375259
Entropy (-ST):   -2.158396
Local:          +21.712416
--------------------------
Free energy:   -354.264604
Extrapolated:  -353.185406

Fermi level: -7.10998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17287    0.14494
  0   342     -7.15763    0.13709
  0   343     -7.07708    0.09299
  0   344     -7.02969    0.06875

  1   341     -7.13564    0.25058
  1   342     -7.10638    0.21822
  1   343     -7.08218    0.19153
  1   344     -7.04691    0.15438



Forces in eV/Ang:
  0 O     0.00015   -0.03224    0.92381
  1 Pd    0.00021    0.00311   -0.19532
  2 Pd    0.00020    0.03859    0.33821
  3 O    -1.43682   -0.00084   -0.72926
  4 O     1.43717   -0.00107   -0.72912
  5 O    -0.00151   -0.07877   -1.16499
  6 O     0.00041    0.00436    1.08841
  7 Pd   -0.00212   -0.02916    0.25744
  8 Pd    0.00006    0.22136    0.63125
  9 O    -1.18688    0.00207    0.10736
 10 O     1.18629    0.00214    0.10841
 11 O     0.00315    0.04481   -0.37677
 12 O     0.00108   -0.00305    0.10798
 13 Pd   -0.00508   -0.00339   -0.11473
 14 Pd    0.00142   -0.00832   -0.00572
 15 O     0.01428    0.00853    0.01523
 16 O    -0.01734    0.00784   -0.00940
 17 O    -0.01435    0.03534    0.07938
 18 O    -0.01161    0.01025    0.01344
 19 Pd   -0.00185    0.03325    0.08433
 20 Ir   -0.00179   -0.09681   -1.27024
 21 O    -0.17774    0.32212    0.25233
 22 O     0.21637    0.33270    0.27373
 23 O     0.00992   -0.01325   -0.08217
 24 O     0.00016    0.00125    0.90480
 25 Pd   -0.00108    0.00094   -0.20398
 26 Pd   -0.00004   -0.00186    0.34481
 27 O    -1.44311    0.01562   -0.72351
 28 O     1.44337    0.01571   -0.72352
 29 O     0.00153    0.02580   -1.25839
 30 O     0.00040   -0.00430    1.12792
 31 Pd    0.00089   -0.01007    0.23991
 32 Pd    0.00033   -0.07353    0.58212
 33 O    -1.18781   -0.00356    0.07310
 34 O     1.18723   -0.00483    0.07166
 35 O    -0.00029   -0.03116   -0.32732
 36 O    -0.00132    0.07126   -0.06867
 37 Pd    0.00098   -0.00154   -0.07307
 38 Pd   -0.00130   -0.01765   -0.00551
 39 O     0.01078   -0.00711    0.01112
 40 O    -0.01113    0.00203    0.00014
 41 O    -0.00679    0.05439    0.00832
 42 O    -0.00142    0.01267   -0.02296
 43 Pd    0.01088   -0.06928    0.04903
 44 Pd    0.04773    0.08108   -0.63013
 45 O    -0.12315   -0.34817    0.23435
 46 O     0.10854   -0.42180    0.22494
 47 O     0.00622    0.02541   -0.02639
 48 O    -0.00018    0.02196    0.92465
 49 Pd   -0.00074    0.01480   -0.19569
 50 Pd   -0.00018   -0.03805    0.34558
 51 O    -1.44617   -0.01338   -0.72692
 52 O     1.44611   -0.01340   -0.72703
 53 O    -0.00076    0.01156   -1.20000
 54 O     0.00043    0.00730    1.07638
 55 Pd   -0.00080    0.01615    0.27346
 56 Pd   -0.00145   -0.02973    0.45772
 57 O    -1.18749    0.01459    0.08772
 58 O     1.18744    0.01516    0.08767
 59 O    -0.00164    0.03135   -0.36289
 60 O     0.00202   -0.05714   -0.04845
 61 Pd   -0.00313   -0.04043   -0.07377
 62 Pd    0.00192    0.00490    0.00069
 63 O    -0.00982    0.00973    0.00276
 64 O     0.00801    0.00393    0.00075
 65 O     0.01681   -0.00494    0.01213
 66 O     0.00151   -0.00882   -0.01726
 67 Pd    0.02638    0.01023    0.03991
 68 Pd   -0.01803    0.02362    0.08343
 69 O    -0.03457   -0.05244   -0.01045
 70 O     0.01748   -0.01273   -0.01728
 71 O     0.00349   -0.00599   -0.04762
 72 N    -0.84104    0.95488    0.69843
 73 N     0.80390   -1.04368   -0.61659
 74 O     0.02118    0.12448    0.65485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.252492    3.859704   25.969049    ( 0.0000,  0.0000,  0.0000)
  73 N      2.904968    3.090246   25.446261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148702    4.733332   22.990378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:46:42  -2.15   +inf  -357.078583    38     1      
iter:   2  12:51:46  -1.40  -1.83  -437.052914    3      1      
iter:   3  12:56:45  -1.79  -1.14  -353.589773    37     1      
iter:   4  13:01:43  -2.58  -2.36  -353.340176    2      1      
iter:   5  13:06:41  -3.02  -2.59  -353.348273    4      1      
iter:   6  13:11:38  -3.63  -2.49  -353.308200    3      1      
iter:   7  13:16:33  -4.08  -2.57  -353.268918    3      1      
iter:   8  13:21:29  -4.40  -2.72  -353.277968    3      1      
iter:   9  13:26:27  -4.57  -2.61  -353.238226    3      1      
iter:  10  13:31:26  -4.02  -2.79  -353.181317    4      1      
iter:  11  13:36:23  -3.56  -3.12  -353.155118    4      1      
iter:  12  13:41:20  -3.52  -3.28  -353.144871    4      1      
iter:  13  13:46:16  -4.33  -3.03  -353.147663    3      1      
iter:  14  13:51:12  -4.50  -3.26  -353.175949    3      1      
iter:  15  13:56:07  -4.35  -2.76  -353.139434    4      1      
iter:  16  14:01:02  -5.07  -3.19  -353.138728    3      1      
iter:  17  14:05:58  -5.23  -3.28  -353.138469    3      1      
iter:  18  14:10:54  -5.18  -3.58  -353.136689    3      1      
iter:  19  14:15:50  -4.98  -3.57  -353.135866    3      1      
iter:  20  14:20:49  -4.85  -3.70  -353.135528    3      1      
iter:  21  14:25:46  -5.57  -3.60  -353.134793    2      1      
iter:  22  14:30:40  -5.79  -3.98  -353.134379    3      1      
iter:  23  14:35:35  -5.98  -3.99  -353.134660    3      1      
iter:  24  14:40:31  -6.33  -3.91  -353.134383    3      1      
iter:  25  14:45:29  -6.33  -3.92  -353.134192    3      1      
iter:  26  14:50:25  -6.50  -4.12  -353.134191    3      1      
iter:  27  14:55:21  -6.46  -4.01  -353.134551    3      1      
iter:  28  15:00:14  -6.63  -3.93  -353.133824    2      1      
iter:  29  15:05:10  -6.99  -4.14  -353.133889    3      1      
iter:  30  15:10:06  -6.71  -4.25  -353.134168    3      1      
iter:  31  15:15:04  -6.89  -4.10  -353.134105    3      1      
iter:  32  15:20:02  -7.43  -4.34  -353.134096    2      1      

Converged after 32 iterations.

Dipole moment: (-53.555883, -53.554515, -0.307477) |e|*Ang

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

Kinetic:        +44.975243
Potential:     -250.684245
External:        +0.000000
XC:            -168.045556
Entropy (-ST):   -2.159052
Local:          +21.699988
--------------------------
Free energy:   -354.213622
Extrapolated:  -353.134096

Fermi level: -7.12247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18543    0.14498
  0   342     -7.17006    0.13706
  0   343     -7.08939    0.09290
  0   344     -7.04186    0.06861

  1   341     -7.14821    0.25068
  1   342     -7.11872    0.21807
  1   343     -7.09483    0.19171
  1   344     -7.05966    0.15464



Forces in eV/Ang:
  0 O     0.00014   -0.03214    0.93012
  1 Pd    0.00021    0.00326   -0.19402
  2 Pd    0.00019    0.03856    0.33889
  3 O    -1.43719   -0.00072   -0.73052
  4 O     1.43753   -0.00095   -0.73038
  5 O    -0.00148   -0.07884   -1.16768
  6 O     0.00040    0.00431    1.09289
  7 Pd   -0.00212   -0.02891    0.25852
  8 Pd    0.00006    0.22127    0.63058
  9 O    -1.18854    0.00208    0.10612
 10 O     1.18795    0.00214    0.10720
 11 O     0.00323    0.04490   -0.37959
 12 O     0.00119   -0.00463    0.10935
 13 Pd   -0.00517   -0.00180   -0.11062
 14 Pd    0.00143   -0.00837   -0.00347
 15 O     0.01426    0.00899    0.01686
 16 O    -0.01727    0.00827   -0.00766
 17 O    -0.01377    0.03489    0.08036
 18 O    -0.01204    0.01059    0.01361
 19 Pd   -0.00205    0.03260    0.07488
 20 Ir   -0.00173   -0.09787   -1.28665
 21 O    -0.18048    0.31777    0.25081
 22 O     0.21895    0.32813    0.27146
 23 O     0.00901   -0.01572   -0.09722
 24 O     0.00015    0.00104    0.91115
 25 Pd   -0.00107    0.00068   -0.20281
 26 Pd   -0.00003   -0.00205    0.34522
 27 O    -1.44346    0.01558   -0.72471
 28 O     1.44373    0.01566   -0.72471
 29 O     0.00156    0.02581   -1.26134
 30 O     0.00040   -0.00447    1.13282
 31 Pd    0.00090   -0.01030    0.24100
 32 Pd    0.00027   -0.07401    0.58126
 33 O    -1.18954   -0.00341    0.07203
 34 O     1.18895   -0.00465    0.07061
 35 O    -0.00025   -0.03152   -0.33015
 36 O    -0.00122    0.07030   -0.06597
 37 Pd    0.00097   -0.00129   -0.06835
 38 Pd   -0.00137   -0.01833   -0.00361
 39 O     0.00980   -0.00752    0.01301
 40 O    -0.01018    0.00155    0.00223
 41 O    -0.00725    0.05075    0.00678
 42 O    -0.00163    0.01208   -0.02276
 43 Pd    0.01037   -0.06789    0.03801
 44 Pd    0.03977    0.06350   -0.53134
 45 O    -0.12909   -0.33753    0.23255
 46 O     0.11617   -0.40883    0.22296
 47 O     0.00587    0.02782   -0.04349
 48 O    -0.00019    0.02215    0.93099
 49 Pd   -0.00073    0.01478   -0.19465
 50 Pd   -0.00018   -0.03782    0.34604
 51 O    -1.44646   -0.01347   -0.72827
 52 O     1.44640   -0.01349   -0.72838
 53 O    -0.00071    0.01183   -1.20271
 54 O     0.00042    0.00751    1.08140
 55 Pd   -0.00079    0.01623    0.27448
 56 Pd   -0.00148   -0.02972    0.45624
 57 O    -1.18917    0.01435    0.08662
 58 O     1.18911    0.01493    0.08660
 59 O    -0.00167    0.03162   -0.36544
 60 O     0.00202   -0.05746   -0.04780
 61 Pd   -0.00281   -0.03981   -0.07045
 62 Pd    0.00190    0.00531    0.00225
 63 O    -0.01080    0.00991    0.00330
 64 O     0.00908    0.00416    0.00137
 65 O     0.01618   -0.00221    0.01632
 66 O     0.00156   -0.00831   -0.01734
 67 Pd    0.02563    0.00934    0.02924
 68 Pd   -0.01742    0.02062    0.06789
 69 O    -0.03832   -0.05174   -0.02619
 70 O     0.02232   -0.01360   -0.03354
 71 O     0.00348   -0.00594   -0.06222
 72 N     2.24519   -2.68174   -1.74657
 73 N    -2.34432    2.66524    1.91413
 74 O     0.02774    0.12201    0.53504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.253379    3.852468   25.962704    ( 0.0000,  0.0000,  0.0000)
  73 N      2.897107    3.102934   25.455919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148503    4.733849   22.994760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:48:26  -2.64   +inf  -353.975757    34     1      
iter:   2  15:53:26  -1.95  -2.13  -367.915214    34     1      
iter:   3  15:58:27  -2.03  -1.54  -360.871859    3      1      
iter:   4  16:03:29  -2.67  -1.66  -353.549880    36     1      
iter:   5  16:08:30  -3.24  -2.47  -353.359514    3      1      
iter:   6  16:13:31  -3.46  -2.53  -353.267909    3      1      
iter:   7  16:18:31  -3.66  -2.83  -353.240112    3      1      
iter:   8  16:23:29  -4.25  -2.92  -353.229741    3      1      
iter:   9  16:28:28  -4.25  -3.08  -353.273953    3      1      
iter:  10  16:33:27  -4.44  -2.64  -353.221911    3      1      
iter:  11  16:38:24  -4.40  -3.03  -353.223142    3      1      
iter:  12  16:43:19  -4.47  -3.04  -353.212787    3      1      
iter:  13  16:48:14  -4.22  -3.04  -353.200447    4      1      
iter:  14  16:53:11  -4.51  -3.65  -353.198357    3      1      
iter:  15  16:58:10  -4.52  -3.47  -353.198630    3      1      
iter:  16  17:03:10  -5.54  -3.72  -353.198942    3      1      
iter:  17  17:08:11  -5.40  -3.69  -353.198463    3      1      
iter:  18  17:13:12  -5.51  -3.76  -353.198062    3      1      
iter:  19  17:18:14  -5.71  -3.74  -353.197699    3      1      
iter:  20  17:23:13  -5.49  -4.07  -353.197470    3      1      
iter:  21  17:28:08  -5.70  -3.93  -353.196763    3      1      
iter:  22  17:33:05  -5.99  -3.81  -353.197169    3      1      
iter:  23  17:38:03  -6.34  -4.21  -353.196865    3      1      
iter:  24  17:43:01  -6.89  -4.35  -353.196782    2      1      
iter:  25  17:47:55  -7.08  -4.35  -353.196865    2      1      
iter:  26  17:52:49  -7.19  -4.51  -353.196754    3      1      
iter:  27  17:57:44  -7.22  -4.50  -353.196873    2      1      
iter:  28  18:02:40  -7.02  -4.62  -353.196834    2      1      
iter:  29  18:07:33  -7.67  -4.90  -353.196794    2      1      

Converged after 29 iterations.

Dipole moment: (-53.556034, -53.557665, -0.296732) |e|*Ang

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

Kinetic:        +48.332619
Potential:     -253.347039
External:        +0.000000
XC:            -168.806303
Entropy (-ST):   -2.159910
Local:          +21.703884
--------------------------
Free energy:   -354.276749
Extrapolated:  -353.196794

Fermi level: -7.11353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17615    0.14481
  0   342     -7.16104    0.13702
  0   343     -7.08081    0.09310
  0   344     -7.03325    0.06876

  1   341     -7.13927    0.25067
  1   342     -7.10986    0.21815
  1   343     -7.08552    0.19130
  1   344     -7.05043    0.15435



Forces in eV/Ang:
  0 O     0.00014   -0.03206    0.92348
  1 Pd    0.00023    0.00323   -0.19726
  2 Pd    0.00019    0.03853    0.33878
  3 O    -1.43937   -0.00069   -0.73018
  4 O     1.43971   -0.00091   -0.73003
  5 O    -0.00150   -0.07879   -1.16627
  6 O     0.00041    0.00417    1.08411
  7 Pd   -0.00212   -0.02880    0.25547
  8 Pd    0.00003    0.22127    0.62941
  9 O    -1.18889    0.00218    0.10647
 10 O     1.18831    0.00225    0.10755
 11 O     0.00314    0.04481   -0.37946
 12 O     0.00089   -0.00461    0.10905
 13 Pd   -0.00519   -0.00202   -0.11269
 14 Pd    0.00141   -0.00841   -0.00388
 15 O     0.01385    0.00917    0.01672
 16 O    -0.01687    0.00862   -0.00783
 17 O    -0.01473    0.03520    0.07906
 18 O    -0.01128    0.01037    0.01325
 19 Pd   -0.00157    0.03399    0.09000
 20 Ir   -0.00194   -0.09601   -1.26713
 21 O    -0.18014    0.32049    0.25359
 22 O     0.21827    0.33124    0.27545
 23 O     0.01060   -0.01202   -0.07038
 24 O     0.00017    0.00103    0.90441
 25 Pd   -0.00107    0.00064   -0.20600
 26 Pd   -0.00003   -0.00204    0.34514
 27 O    -1.44567    0.01551   -0.72447
 28 O     1.44593    0.01560   -0.72447
 29 O     0.00154    0.02577   -1.25947
 30 O     0.00039   -0.00452    1.12402
 31 Pd    0.00090   -0.01032    0.23797
 32 Pd    0.00027   -0.07396    0.57961
 33 O    -1.18983   -0.00358    0.07220
 34 O     1.18925   -0.00483    0.07079
 35 O    -0.00028   -0.03145   -0.32950
 36 O    -0.00135    0.07248   -0.06795
 37 Pd    0.00119   -0.00127   -0.07034
 38 Pd   -0.00135   -0.01841   -0.00372
 39 O     0.00987   -0.00741    0.01248
 40 O    -0.01038    0.00150    0.00156
 41 O    -0.00635    0.05234    0.00607
 42 O    -0.00153    0.01159   -0.02241
 43 Pd    0.01137   -0.06705    0.05832
 44 Pd    0.03315    0.04845   -0.43554
 45 O    -0.13086   -0.33743    0.24243
 46 O     0.11772   -0.40780    0.23572
 47 O     0.00675    0.02361   -0.01606
 48 O    -0.00019    0.02211    0.92429
 49 Pd   -0.00073    0.01479   -0.19780
 50 Pd   -0.00018   -0.03781    0.34597
 51 O    -1.44864   -0.01343   -0.72794
 52 O     1.44858   -0.01346   -0.72804
 53 O    -0.00073    0.01178   -1.20085
 54 O     0.00044    0.00774    1.07260
 55 Pd   -0.00078    0.01619    0.27151
 56 Pd   -0.00152   -0.02989    0.45519
 57 O    -1.18937    0.01443    0.08689
 58 O     1.18932    0.01500    0.08688
 59 O    -0.00162    0.03164   -0.36534
 60 O     0.00190   -0.05889   -0.04760
 61 Pd   -0.00245   -0.03858   -0.07125
 62 Pd    0.00191    0.00538    0.00193
 63 O    -0.01104    0.00979    0.00351
 64 O     0.00914    0.00402    0.00143
 65 O     0.01706   -0.00374    0.01360
 66 O     0.00126   -0.00786   -0.01709
 67 Pd    0.02603    0.00705    0.04449
 68 Pd   -0.01739    0.02050    0.08180
 69 O    -0.03568   -0.05048   -0.00524
 70 O     0.02030   -0.01383   -0.00980
 71 O     0.00363   -0.00572   -0.04039
 72 N     0.36774   -0.48199   -0.26327
 73 N    -0.43150    0.38775    0.38469
 74 O     0.03661    0.13174    0.47808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.259959    3.846955   25.960551    ( 0.0000,  0.0000,  0.0000)
  73 N      2.892421    3.102777   25.460446    ( 0.0000,  0.0000,  0.0000)
  74 O      3.149449    4.737406   23.001592    ( 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  18:43:51  -3.07   +inf  -353.769022    35     1      
iter:   2  18:48:49  -1.98  -2.16  -375.102629    33     1      
iter:   3  18:53:50  -2.27  -1.44  -354.531851    37     1      
iter:   4  18:58:52  -2.85  -2.02  -353.451947    33     1      
iter:   5  19:03:52  -3.48  -2.39  -353.302971    3      1      
iter:   6  19:08:51  -3.73  -2.56  -353.218662    3      1      
iter:   7  19:13:50  -4.15  -3.09  -353.208973    3      1      
iter:   8  19:18:47  -4.69  -3.07  -353.205920    3      1      
iter:   9  19:23:44  -5.02  -3.28  -353.203004    3      1      
iter:  10  19:28:41  -4.87  -3.46  -353.202084    3      1      
iter:  11  19:33:37  -4.69  -3.39  -353.199093    3      1      
iter:  12  19:38:35  -4.91  -3.66  -353.198227    3      1      
iter:  13  19:43:33  -5.10  -3.57  -353.197959    3      1      
iter:  14  19:48:32  -5.73  -3.93  -353.197433    3      1      
iter:  15  19:53:30  -5.55  -3.63  -353.197954    3      1      
iter:  16  19:58:29  -5.85  -3.88  -353.197738    3      1      
iter:  17  20:03:30  -6.10  -3.99  -353.197593    3      1      
iter:  18  20:08:30  -6.55  -4.02  -353.197826    2      1      
iter:  19  20:13:31  -6.32  -4.09  -353.197532    3      1      
iter:  20  20:18:31  -6.07  -4.31  -353.197248    3      1      
iter:  21  20:23:30  -6.44  -4.20  -353.197591    2      1      
iter:  22  20:28:26  -6.77  -4.24  -353.197368    3      1      
iter:  23  20:33:21  -7.02  -4.45  -353.197355    2      1      
iter:  24  20:38:20  -7.22  -4.60  -353.197555    2      1      
iter:  25  20:43:21  -7.44  -4.44  -353.197310    3      1      

Converged after 25 iterations.

Dipole moment: (-53.555649, -53.557845, -0.302000) |e|*Ang

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

Kinetic:        +50.155874
Potential:     -254.807508
External:        +0.000000
XC:            -169.176070
Entropy (-ST):   -2.160924
Local:          +21.710857
--------------------------
Free energy:   -354.277772
Extrapolated:  -353.197310

Fermi level: -7.11810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18074    0.14482
  0   342     -7.16559    0.13701
  0   343     -7.08526    0.09303
  0   344     -7.03770    0.06870

  1   341     -7.14386    0.25068
  1   342     -7.11436    0.21806
  1   343     -7.09015    0.19136
  1   344     -7.05509    0.15443



Forces in eV/Ang:
  0 O     0.00014   -0.03198    0.92285
  1 Pd    0.00023    0.00321   -0.19914
  2 Pd    0.00019    0.03859    0.33572
  3 O    -1.43914   -0.00072   -0.73164
  4 O     1.43947   -0.00094   -0.73149
  5 O    -0.00151   -0.07875   -1.16630
  6 O     0.00041    0.00426    1.08514
  7 Pd   -0.00212   -0.02881    0.25642
  8 Pd    0.00003    0.22132    0.63087
  9 O    -1.18880    0.00207    0.10686
 10 O     1.18823    0.00214    0.10794
 11 O     0.00312    0.04491   -0.37956
 12 O     0.00083   -0.00475    0.10841
 13 Pd   -0.00522   -0.00181   -0.11390
 14 Pd    0.00146   -0.00829   -0.00539
 15 O     0.01364    0.00916    0.01523
 16 O    -0.01665    0.00855   -0.00933
 17 O    -0.01502    0.03496    0.07383
 18 O    -0.01092    0.01061    0.01332
 19 Pd   -0.00128    0.03407    0.09622
 20 Ir   -0.00195   -0.09554   -1.25375
 21 O    -0.18169    0.32133    0.25987
 22 O     0.21940    0.33218    0.28173
 23 O     0.01060   -0.01231   -0.07038
 24 O     0.00018    0.00098    0.90386
 25 Pd   -0.00106    0.00065   -0.20780
 26 Pd   -0.00003   -0.00204    0.34210
 27 O    -1.44548    0.01558   -0.72591
 28 O     1.44574    0.01566   -0.72590
 29 O     0.00151    0.02590   -1.25932
 30 O     0.00038   -0.00454    1.12505
 31 Pd    0.00090   -0.01020    0.23896
 32 Pd    0.00024   -0.07420    0.58081
 33 O    -1.18975   -0.00356    0.07265
 34 O     1.18918   -0.00479    0.07124
 35 O    -0.00028   -0.03146   -0.32974
 36 O    -0.00114    0.07152   -0.06621
 37 Pd    0.00122   -0.00066   -0.07194
 38 Pd   -0.00141   -0.01858   -0.00492
 39 O     0.00950   -0.00732    0.01111
 40 O    -0.01008    0.00156    0.00018
 41 O    -0.00685    0.05077    0.00039
 42 O    -0.00163    0.01168   -0.02167
 43 Pd    0.01105   -0.06510    0.06444
 44 Pd    0.02347    0.02846   -0.30052
 45 O    -0.13560   -0.33161    0.25193
 46 O     0.12420   -0.39879    0.24696
 47 O     0.00669    0.02361   -0.01623
 48 O    -0.00019    0.02216    0.92373
 49 Pd   -0.00073    0.01469   -0.19964
 50 Pd   -0.00018   -0.03786    0.34286
 51 O    -1.44843   -0.01347   -0.72935
 52 O     1.44836   -0.01350   -0.72945
 53 O    -0.00076    0.01176   -1.20072
 54 O     0.00044    0.00766    1.07372
 55 Pd   -0.00078    0.01617    0.27251
 56 Pd   -0.00155   -0.03021    0.45602
 57 O    -1.18929    0.01447    0.08736
 58 O     1.18924    0.01504    0.08735
 59 O    -0.00157    0.03153   -0.36547
 60 O     0.00204   -0.05962   -0.04696
 61 Pd   -0.00193   -0.03705   -0.07172
 62 Pd    0.00187    0.00513    0.00035
 63 O    -0.01108    0.01007    0.00230
 64 O     0.00915    0.00435    0.00021
 65 O     0.01680   -0.00346    0.01180
 66 O     0.00112   -0.00814   -0.01648
 67 Pd    0.02568    0.00486    0.04916
 68 Pd   -0.01696    0.01779    0.08733
 69 O    -0.03579   -0.04985    0.00210
 70 O     0.02151   -0.01541   -0.00176
 71 O     0.00373   -0.00561   -0.03960
 72 N    -0.68178    0.77526    0.57806
 73 N     0.66450   -0.88557   -0.51463
 74 O     0.04697    0.14060    0.34585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.261611    3.846150   25.961109    ( 0.0000,  0.0000,  0.0000)
  73 N      2.891977    3.100545   25.460847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.150078    4.739439   23.006076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:19:54  -4.18   +inf  -353.203167    3      1      
iter:   2  21:24:48  -4.49  -3.39  -353.206496    3      1      
iter:   3  21:29:47  -4.82  -3.29  -353.200268    3      1      
iter:   4  21:34:45  -5.42  -3.22  -353.200487    3      1      
iter:   5  21:39:45  -5.95  -3.45  -353.199006    3      1      
iter:   6  21:44:47  -6.43  -4.24  -353.198694    2      1      
iter:   7  21:49:47  -6.56  -4.55  -353.198844    2      1      
iter:   8  21:54:49  -6.46  -4.40  -353.198730    2      1      
iter:   9  21:59:50  -6.57  -4.70  -353.198675    2      1      
iter:  10  22:04:52  -7.16  -4.59  -353.198679    2      1      
iter:  11  22:09:53  -7.15  -4.74  -353.198820    2      1      
iter:  12  22:14:52  -7.18  -4.71  -353.198718    2      1      
iter:  13  22:19:51  -7.47  -4.68  -353.198716    2      1      

Converged after 13 iterations.

Dipole moment: (-53.556049, -53.558163, -0.302441) |e|*Ang

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

Kinetic:        +50.125317
Potential:     -254.806793
External:        +0.000000
XC:            -169.147599
Entropy (-ST):   -2.161598
Local:          +21.711158
--------------------------
Free energy:   -354.279516
Extrapolated:  -353.198716

Fermi level: -7.11838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18101    0.14481
  0   342     -7.16584    0.13699
  0   343     -7.08548    0.09300
  0   344     -7.03792    0.06867

  1   341     -7.14416    0.25070
  1   342     -7.11461    0.21803
  1   343     -7.09043    0.19136
  1   344     -7.05543    0.15450



Forces in eV/Ang:
  0 O     0.00014   -0.03190    0.92510
  1 Pd    0.00024    0.00327   -0.19692
  2 Pd    0.00019    0.03854    0.33852
  3 O    -1.43914   -0.00068   -0.73076
  4 O     1.43946   -0.00090   -0.73061
  5 O    -0.00147   -0.07868   -1.16679
  6 O     0.00041    0.00426    1.08680
  7 Pd   -0.00212   -0.02874    0.25656
  8 Pd    0.00002    0.22129    0.63107
  9 O    -1.18883    0.00209    0.10672
 10 O     1.18828    0.00216    0.10780
 11 O     0.00318    0.04491   -0.37937
 12 O     0.00079   -0.00564    0.10767
 13 Pd   -0.00527   -0.00124   -0.11250
 14 Pd    0.00141   -0.00831   -0.00487
 15 O     0.01395    0.00910    0.01600
 16 O    -0.01691    0.00855   -0.00858
 17 O    -0.01460    0.03473    0.07569
 18 O    -0.01134    0.01065    0.01326
 19 Pd   -0.00137    0.03387    0.08741
 20 Ir   -0.00160   -0.09369   -1.26127
 21 O    -0.18217    0.32107    0.25459
 22 O     0.21991    0.33159    0.27611
 23 O     0.01022   -0.01289   -0.07631
 24 O     0.00017    0.00091    0.90610
 25 Pd   -0.00105    0.00051   -0.20556
 26 Pd   -0.00003   -0.00208    0.34484
 27 O    -1.44548    0.01549   -0.72503
 28 O     1.44574    0.01557   -0.72502
 29 O     0.00153    0.02590   -1.25986
 30 O     0.00037   -0.00458    1.12693
 31 Pd    0.00091   -0.01029    0.23903
 32 Pd    0.00022   -0.07449    0.58071
 33 O    -1.18992   -0.00367    0.07252
 34 O     1.18934   -0.00489    0.07110
 35 O    -0.00028   -0.03154   -0.32953
 36 O    -0.00113    0.07155   -0.06561
 37 Pd    0.00132   -0.00114   -0.07091
 38 Pd   -0.00142   -0.01880   -0.00446
 39 O     0.00974   -0.00729    0.01163
 40 O    -0.01039    0.00151    0.00070
 41 O    -0.00679    0.05026    0.00036
 42 O    -0.00144    0.01187   -0.02192
 43 Pd    0.01110   -0.06289    0.05816
 44 Pd    0.01608    0.01398   -0.22319
 45 O    -0.14045   -0.32586    0.25252
 46 O     0.13030   -0.38984    0.24871
 47 O     0.00679    0.02394   -0.02309
 48 O    -0.00019    0.02220    0.92597
 49 Pd   -0.00073    0.01471   -0.19746
 50 Pd   -0.00018   -0.03776    0.34560
 51 O    -1.44838   -0.01343   -0.72852
 52 O     1.44832   -0.01346   -0.72862
 53 O    -0.00071    0.01182   -1.20140
 54 O     0.00043    0.00767    1.07551
 55 Pd   -0.00078    0.01626    0.27258
 56 Pd   -0.00157   -0.03020    0.45604
 57 O    -1.18935    0.01453    0.08721
 58 O     1.18930    0.01510    0.08719
 59 O    -0.00163    0.03162   -0.36528
 60 O     0.00189   -0.06051   -0.04800
 61 Pd   -0.00158   -0.03627   -0.07025
 62 Pd    0.00188    0.00522    0.00085
 63 O    -0.01070    0.01025    0.00258
 64 O     0.00875    0.00454    0.00041
 65 O     0.01690   -0.00285    0.01319
 66 O     0.00146   -0.00842   -0.01728
 67 Pd    0.02565    0.00292    0.04182
 68 Pd   -0.01652    0.01538    0.07650
 69 O    -0.03606   -0.05027   -0.00113
 70 O     0.02278   -0.01859   -0.00343
 71 O     0.00367   -0.00562   -0.04611
 72 N    -0.68133    0.78877    0.57275
 73 N     0.65915   -0.87651   -0.51234
 74 O     0.04892    0.14343    0.25385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.253235    3.852594   25.965093    ( 0.0000,  0.0000,  0.0000)
  73 N      2.896396    3.095725   25.459609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.150658    4.741767   23.010498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:22  -2.89   +inf  -354.004231    37     1      
iter:   2  23:49:21  -1.99  -2.12  -378.760692    2      1      
iter:   3  23:54:22  -2.29  -1.41  -353.429086    4      1      
iter:   4  23:59:24  -3.18  -2.39  -353.403125    4      1      
iter:   5  00:04:24  -3.49  -2.42  -353.260231    4      1      
iter:   6  00:09:23  -4.01  -2.79  -353.227980    2      1      
iter:   7  00:14:21  -4.45  -3.07  -353.235680    3      1      
iter:   8  00:19:18  -4.72  -2.92  -353.236892    3      1      
iter:   9  00:24:15  -5.22  -2.85  -353.225968    3      1      
iter:  10  00:29:13  -4.79  -2.99  -353.215331    3      1      
iter:  11  00:34:12  -4.35  -3.05  -353.202916    3      1      
iter:  12  00:39:10  -4.30  -3.55  -353.199527    3      1      
iter:  13  00:44:07  -5.25  -3.58  -353.201265    3      1      
iter:  14  00:49:06  -5.21  -3.68  -353.200427    3      1      
iter:  15  00:54:06  -5.03  -3.79  -353.199226    3      1      
iter:  16  00:59:06  -5.90  -3.55  -353.199074    2      1      
iter:  17  01:04:06  -6.13  -3.69  -353.199221    3      1      
iter:  18  01:09:06  -6.07  -3.75  -353.198833    3      1      
iter:  19  01:14:08  -5.81  -3.83  -353.198985    3      1      
iter:  20  01:19:10  -5.92  -3.89  -353.199436    3      1      
iter:  21  01:24:11  -6.71  -3.98  -353.199192    2      1      
iter:  22  01:29:14  -6.55  -4.29  -353.199061    3      1      
iter:  23  01:34:17  -6.56  -4.24  -353.199172    3      1      
iter:  24  01:39:10  -7.18  -4.22  -353.199064    2      1      
iter:  25  01:43:57  -7.43  -4.26  -353.198922    2      1      

Converged after 25 iterations.

Dipole moment: (-53.557957, -53.560616, -0.295100) |e|*Ang

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

Kinetic:        +47.250610
Potential:     -252.514511
External:        +0.000000
XC:            -168.553555
Entropy (-ST):   -2.162087
Local:          +21.699578
--------------------------
Free energy:   -354.279965
Extrapolated:  -353.198922

Fermi level: -7.11281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17544    0.14481
  0   342     -7.16024    0.13698
  0   343     -7.07999    0.09304
  0   344     -7.03230    0.06865

  1   341     -7.13869    0.25082
  1   342     -7.10900    0.21799
  1   343     -7.08488    0.19139
  1   344     -7.04994    0.15458



Forces in eV/Ang:
  0 O     0.00013   -0.03186    0.92896
  1 Pd    0.00024    0.00313   -0.19561
  2 Pd    0.00019    0.03852    0.33874
  3 O    -1.44151   -0.00074   -0.72946
  4 O     1.44183   -0.00096   -0.72931
  5 O    -0.00149   -0.07865   -1.16842
  6 O     0.00040    0.00425    1.08879
  7 Pd   -0.00212   -0.02876    0.25712
  8 Pd    0.00002    0.22119    0.63032
  9 O    -1.19047    0.00201    0.10652
 10 O     1.18992    0.00210    0.10762
 11 O     0.00331    0.04486   -0.38149
 12 O     0.00092   -0.00601    0.10753
 13 Pd   -0.00527   -0.00050   -0.11104
 14 Pd    0.00134   -0.00839   -0.00355
 15 O     0.01475    0.00896    0.01632
 16 O    -0.01767    0.00842   -0.00820
 17 O    -0.01415    0.03499    0.07969
 18 O    -0.01186    0.01079    0.01212
 19 Pd   -0.00142    0.03258    0.08392
 20 Ir   -0.00141   -0.09350   -1.26094
 21 O    -0.18128    0.31971    0.25182
 22 O     0.21889    0.33017    0.27265
 23 O     0.01003   -0.01350   -0.07875
 24 O     0.00017    0.00089    0.91008
 25 Pd   -0.00104    0.00052   -0.20425
 26 Pd   -0.00002   -0.00205    0.34494
 27 O    -1.44786    0.01551   -0.72376
 28 O     1.44812    0.01558   -0.72375
 29 O     0.00156    0.02586   -1.26166
 30 O     0.00036   -0.00447    1.12893
 31 Pd    0.00092   -0.01017    0.23961
 32 Pd    0.00019   -0.07456    0.57965
 33 O    -1.19165   -0.00354    0.07233
 34 O     1.19105   -0.00475    0.07091
 35 O    -0.00027   -0.03153   -0.33202
 36 O    -0.00111    0.07101   -0.06533
 37 Pd    0.00128   -0.00134   -0.06858
 38 Pd   -0.00144   -0.01893   -0.00299
 39 O     0.01061   -0.00686    0.01257
 40 O    -0.01121    0.00187    0.00177
 41 O    -0.00789    0.04906   -0.00139
 42 O    -0.00177    0.01214   -0.02415
 43 Pd    0.01049   -0.06181    0.05420
 44 Pd    0.01180    0.00660   -0.15998
 45 O    -0.14115   -0.32197    0.24600
 46 O     0.13224   -0.38523    0.24179
 47 O     0.00719    0.02443   -0.03023
 48 O    -0.00020    0.02223    0.92990
 49 Pd   -0.00073    0.01475   -0.19623
 50 Pd   -0.00018   -0.03777    0.34575
 51 O    -1.45073   -0.01340   -0.72729
 52 O     1.45068   -0.01342   -0.72738
 53 O    -0.00069    0.01193   -1.20317
 54 O     0.00041    0.00758    1.07745
 55 Pd   -0.00078    0.01622    0.27316
 56 Pd   -0.00159   -0.03035    0.45515
 57 O    -1.19109    0.01441    0.08702
 58 O     1.19103    0.01499    0.08701
 59 O    -0.00166    0.03167   -0.36762
 60 O     0.00183   -0.06072   -0.04800
 61 Pd   -0.00139   -0.03507   -0.06783
 62 Pd    0.00186    0.00524    0.00187
 63 O    -0.00982    0.01010    0.00332
 64 O     0.00792    0.00442    0.00116
 65 O     0.01687   -0.00305    0.01797
 66 O     0.00145   -0.00876   -0.01919
 67 Pd    0.02499    0.00296    0.03633
 68 Pd   -0.01624    0.01143    0.07001
 69 O    -0.03688   -0.05042   -0.01663
 70 O     0.02457   -0.01978   -0.02134
 71 O     0.00359   -0.00533   -0.05292
 72 N     0.70118   -0.88885   -0.49409
 73 N    -0.73662    0.80786    0.65135
 74 O     0.04660    0.14292    0.18552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.257347    3.848483   25.963813    ( 0.0000,  0.0000,  0.0000)
  73 N      2.893348    3.097258   25.461992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.151324    4.743701   23.014051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:32  -3.43   +inf  -353.374576    4      1      
iter:   2  02:15:32  -2.55  -2.43  -359.760455    37     1      
iter:   3  02:20:34  -2.75  -1.69  -353.815511    4      1      
iter:   4  02:25:36  -3.31  -2.17  -353.253739    4      1      
iter:   5  02:30:35  -4.05  -2.78  -353.227942    3      1      
iter:   6  02:35:31  -4.29  -2.88  -353.212681    3      1      
iter:   7  02:40:29  -4.78  -3.47  -353.210555    3      1      
iter:   8  02:45:29  -5.06  -3.28  -353.208796    3      1      
iter:   9  02:50:32  -5.10  -3.50  -353.207145    3      1      
iter:  10  02:55:35  -5.26  -3.60  -353.207049    2      1      
iter:  11  03:00:36  -5.09  -3.56  -353.205198    3      1      
iter:  12  03:05:34  -4.86  -3.86  -353.205496    3      1      
iter:  13  03:10:32  -6.03  -4.06  -353.205306    2      1      
iter:  14  03:15:30  -5.84  -4.09  -353.205284    3      1      
iter:  15  03:20:29  -5.91  -4.15  -353.205761    3      1      
iter:  16  03:25:28  -6.53  -3.86  -353.205577    2      1      
iter:  17  03:30:29  -6.54  -4.15  -353.205372    3      1      
iter:  18  03:35:30  -6.45  -4.33  -353.205513    3      1      
iter:  19  03:40:30  -6.52  -4.34  -353.205476    3      1      
iter:  20  03:45:28  -6.76  -4.27  -353.205260    2      1      
iter:  21  03:50:27  -7.12  -4.36  -353.205264    3      1      
iter:  22  03:55:21  -7.30  -4.64  -353.205389    2      1      
iter:  23  04:00:08  -7.45  -4.58  -353.205230    3      1      

Converged after 23 iterations.

Dipole moment: (-53.555675, -53.557126, -0.310877) |e|*Ang

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

Kinetic:        +48.305418
Potential:     -253.328664
External:        +0.000000
XC:            -168.811519
Entropy (-ST):   -2.162857
Local:          +21.710963
--------------------------
Free energy:   -354.286659
Extrapolated:  -353.205230

Fermi level: -7.12561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18817    0.14478
  0   342     -7.17300    0.13696
  0   343     -7.09264    0.09295
  0   344     -7.04503    0.06862

  1   341     -7.15140    0.25071
  1   342     -7.12177    0.21795
  1   343     -7.09761    0.19131
  1   344     -7.06265    0.15449



Forces in eV/Ang:
  0 O     0.00013   -0.03178    0.92342
  1 Pd    0.00024    0.00315   -0.19900
  2 Pd    0.00019    0.03860    0.33585
  3 O    -1.43892   -0.00073   -0.73134
  4 O     1.43924   -0.00095   -0.73120
  5 O    -0.00147   -0.07864   -1.16644
  6 O     0.00040    0.00426    1.08522
  7 Pd   -0.00213   -0.02873    0.25666
  8 Pd    0.00003    0.22130    0.63174
  9 O    -1.18868    0.00202    0.10697
 10 O     1.18815    0.00210    0.10805
 11 O     0.00311    0.04498   -0.37941
 12 O     0.00072   -0.00629    0.10671
 13 Pd   -0.00529   -0.00084   -0.11271
 14 Pd    0.00144   -0.00833   -0.00518
 15 O     0.01410    0.00918    0.01547
 16 O    -0.01706    0.00860   -0.00908
 17 O    -0.01528    0.03481    0.07203
 18 O    -0.01071    0.01089    0.01296
 19 Pd   -0.00106    0.03427    0.09556
 20 Ir   -0.00156   -0.09385   -1.25124
 21 O    -0.18298    0.32218    0.25898
 22 O     0.22021    0.33295    0.28075
 23 O     0.01037   -0.01299   -0.07312
 24 O     0.00018    0.00086    0.90450
 25 Pd   -0.00104    0.00058   -0.20758
 26 Pd   -0.00002   -0.00204    0.34222
 27 O    -1.44531    0.01559   -0.72563
 28 O     1.44558    0.01567   -0.72562
 29 O     0.00148    0.02598   -1.25935
 30 O     0.00035   -0.00456    1.12521
 31 Pd    0.00091   -0.01014    0.23911
 32 Pd    0.00017   -0.07472    0.58087
 33 O    -1.18985   -0.00356    0.07275
 34 O     1.18927   -0.00476    0.07134
 35 O    -0.00027   -0.03154   -0.32947
 36 O    -0.00092    0.07124   -0.06458
 37 Pd    0.00129   -0.00038   -0.07050
 38 Pd   -0.00144   -0.01897   -0.00447
 39 O     0.00983   -0.00701    0.01136
 40 O    -0.01056    0.00165    0.00034
 41 O    -0.00632    0.04809   -0.00460
 42 O    -0.00169    0.01164   -0.02153
 43 Pd    0.01041   -0.06166    0.06557
 44 Pd    0.00735   -0.00344   -0.08995
 45 O    -0.14545   -0.31905    0.25887
 46 O     0.13700   -0.38063    0.25653
 47 O     0.00594    0.02405   -0.02013
 48 O    -0.00019    0.02223    0.92434
 49 Pd   -0.00073    0.01461   -0.19953
 50 Pd   -0.00017   -0.03786    0.34294
 51 O    -1.44819   -0.01349   -0.72905
 52 O     1.44813   -0.01352   -0.72915
 53 O    -0.00069    0.01186   -1.20087
 54 O     0.00045    0.00766    1.07392
 55 Pd   -0.00078    0.01621    0.27268
 56 Pd   -0.00160   -0.03057    0.45615
 57 O    -1.18923    0.01441    0.08754
 58 O     1.18918    0.01498    0.08754
 59 O    -0.00156    0.03153   -0.36535
 60 O     0.00182   -0.06087   -0.04769
 61 Pd   -0.00109   -0.03411   -0.06961
 62 Pd    0.00186    0.00503    0.00051
 63 O    -0.01063    0.01027    0.00270
 64 O     0.00860    0.00466    0.00042
 65 O     0.01641   -0.00308    0.01564
 66 O     0.00104   -0.00849   -0.01659
 67 Pd    0.02491    0.00088    0.04787
 68 Pd   -0.01603    0.01168    0.08255
 69 O    -0.03765   -0.05015    0.00564
 70 O     0.02608   -0.02103    0.00352
 71 O     0.00381   -0.00557   -0.04241
 72 N    -0.03902    0.00703    0.08530
 73 N     0.02217   -0.09554    0.01565
 74 O     0.04994    0.15712    0.09131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.256128    3.848679   25.965827    ( 0.0000,  0.0000,  0.0000)
  73 N      2.893728    3.095204   25.462379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.152487    4.747341   23.019406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:41  -3.94   +inf  -353.226114    3      1      
iter:   2  04:30:40  -3.48  -2.92  -354.343173    3      1      
iter:   3  04:35:41  -3.49  -2.02  -353.281875    3      1      
iter:   4  04:40:42  -4.24  -2.56  -353.208494    3      1      
iter:   5  04:45:40  -5.06  -3.43  -353.208905    3      1      
iter:   6  04:50:38  -5.70  -3.64  -353.206988    3      1      
iter:   7  04:55:35  -5.88  -3.81  -353.207821    3      1      
iter:   8  05:00:34  -6.37  -3.56  -353.208248    2      1      
iter:   9  05:05:36  -6.56  -3.50  -353.207175    3      1      
iter:  10  05:10:38  -6.55  -3.80  -353.206742    3      1      
iter:  11  05:15:39  -6.18  -3.88  -353.206815    3      1      
iter:  12  05:20:41  -5.83  -3.65  -353.206219    3      1      
iter:  13  05:25:42  -5.51  -3.94  -353.205401    3      1      
iter:  14  05:30:43  -6.41  -4.44  -353.205438    2      1      
iter:  15  05:35:43  -6.97  -4.45  -353.205600    2      1      
iter:  16  05:40:43  -6.60  -4.36  -353.205397    3      1      
iter:  17  05:45:44  -6.83  -4.48  -353.205385    2      1      
iter:  18  05:50:44  -7.10  -4.44  -353.205362    2      1      
iter:  19  05:55:39  -7.19  -4.39  -353.205438    2      1      
iter:  20  06:00:32  -7.34  -4.70  -353.205338    2      1      
iter:  21  06:05:25  -7.39  -4.69  -353.205362    2      1      
iter:  22  06:10:18  -7.78  -4.66  -353.205430    2      1      

Converged after 22 iterations.

Dipole moment: (-53.557117, -53.559046, -0.305986) |e|*Ang

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

Kinetic:        +47.607084
Potential:     -252.772284
External:        +0.000000
XC:            -168.664954
Entropy (-ST):   -2.163578
Local:          +21.706512
--------------------------
Free energy:   -354.287219
Extrapolated:  -353.205430

Fermi level: -7.12134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18398    0.14481
  0   342     -7.16868    0.13693
  0   343     -7.08833    0.09294
  0   344     -7.04059    0.06853

  1   341     -7.14723    0.25082
  1   342     -7.11742    0.21786
  1   343     -7.09344    0.19142
  1   344     -7.05859    0.15470



Forces in eV/Ang:
  0 O     0.00013   -0.03175    0.92500
  1 Pd    0.00024    0.00295   -0.19611
  2 Pd    0.00018    0.03847    0.33926
  3 O    -1.43895   -0.00085   -0.73009
  4 O     1.43927   -0.00107   -0.72995
  5 O    -0.00145   -0.07865   -1.16689
  6 O     0.00041    0.00411    1.08815
  7 Pd   -0.00213   -0.02884    0.25707
  8 Pd    0.00003    0.22105    0.63218
  9 O    -1.18880    0.00183    0.10690
 10 O     1.18827    0.00192    0.10800
 11 O     0.00323    0.04484   -0.37895
 12 O     0.00084   -0.00757    0.10616
 13 Pd   -0.00531   -0.00008   -0.11009
 14 Pd    0.00135   -0.00839   -0.00334
 15 O     0.01424    0.00895    0.01693
 16 O    -0.01716    0.00844   -0.00760
 17 O    -0.01454    0.03501    0.07666
 18 O    -0.01137    0.01108    0.01267
 19 Pd   -0.00116    0.03384    0.08660
 20 Ir   -0.00102   -0.09375   -1.26471
 21 O    -0.18426    0.32124    0.25337
 22 O     0.22133    0.33186    0.27458
 23 O     0.01001   -0.01353   -0.07600
 24 O     0.00017    0.00088    0.90616
 25 Pd   -0.00103    0.00054   -0.20475
 26 Pd   -0.00002   -0.00190    0.34556
 27 O    -1.44533    0.01557   -0.72442
 28 O     1.44559    0.01564   -0.72441
 29 O     0.00154    0.02605   -1.26021
 30 O     0.00035   -0.00434    1.12804
 31 Pd    0.00092   -0.01013    0.23953
 32 Pd    0.00013   -0.07477    0.58107
 33 O    -1.19009   -0.00357    0.07270
 34 O     1.18949   -0.00475    0.07130
 35 O    -0.00027   -0.03139   -0.32914
 36 O    -0.00099    0.07140   -0.06371
 37 Pd    0.00122   -0.00035   -0.06765
 38 Pd   -0.00140   -0.01910   -0.00249
 39 O     0.00980   -0.00689    0.01284
 40 O    -0.01049    0.00159    0.00194
 41 O    -0.00715    0.04602   -0.00357
 42 O    -0.00173    0.01180   -0.02250
 43 Pd    0.00988   -0.05981    0.05777
 44 Pd    0.00057   -0.01607   -0.00729
 45 O    -0.14953   -0.31220    0.25523
 46 O     0.14272   -0.37099    0.25354
 47 O     0.00609    0.02445   -0.02370
 48 O    -0.00020    0.02223    0.92615
 49 Pd   -0.00073    0.01476   -0.19671
 50 Pd   -0.00017   -0.03786    0.34635
 51 O    -1.44819   -0.01335   -0.72782
 52 O     1.44813   -0.01338   -0.72791
 53 O    -0.00064    0.01195   -1.20179
 54 O     0.00042    0.00754    1.07650
 55 Pd   -0.00079    0.01640    0.27301
 56 Pd   -0.00163   -0.03075    0.45627
 57 O    -1.18935    0.01458    0.08744
 58 O     1.18930    0.01516    0.08745
 59 O    -0.00163    0.03153   -0.36485
 60 O     0.00167   -0.06214   -0.04882
 61 Pd   -0.00082   -0.03293   -0.06655
 62 Pd    0.00190    0.00498    0.00218
 63 O    -0.01057    0.01061    0.00355
 64 O     0.00860    0.00505    0.00118
 65 O     0.01657   -0.00233    0.01708
 66 O     0.00148   -0.00885   -0.01792
 67 Pd    0.02445   -0.00071    0.03825
 68 Pd   -0.01544    0.00870    0.06828
 69 O    -0.03722   -0.04945   -0.00271
 70 O     0.02731   -0.02310   -0.00466
 71 O     0.00376   -0.00547   -0.04684
 72 N     0.22463   -0.30834   -0.10152
 73 N    -0.23511    0.21294    0.23641
 74 O     0.05188    0.15815   -0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.255812    3.844920   25.967077    ( 0.0000,  0.0000,  0.0000)
  73 N      2.890898    3.097402   25.466081    ( 0.0000,  0.0000,  0.0000)
  74 O      3.154659    4.753904   23.029672    ( 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  06:36:50  -3.37   +inf  -353.229284    4      1      
iter:   2  06:41:48  -3.56  -2.89  -353.817831    4      1      
iter:   3  06:46:48  -3.71  -2.15  -353.282065    3      1      
iter:   4  06:51:50  -4.24  -2.56  -353.218903    3      1      
iter:   5  06:56:52  -4.74  -3.00  -353.209564    3      1      
iter:   6  07:01:52  -5.59  -3.48  -353.207349    3      1      
iter:   7  07:06:52  -5.45  -3.52  -353.206351    3      1      
iter:   8  07:11:51  -5.05  -3.50  -353.204894    3      1      
iter:   9  07:16:50  -4.74  -3.39  -353.204446    3      1      
iter:  10  07:21:49  -5.26  -3.89  -353.204402    3      1      
iter:  11  07:26:46  -6.06  -3.85  -353.204521    2      1      
iter:  12  07:31:44  -6.50  -4.10  -353.204530    2      1      
iter:  13  07:36:42  -6.67  -4.36  -353.204494    2      1      
iter:  14  07:41:42  -6.67  -4.36  -353.204569    3      1      
iter:  15  07:46:42  -6.66  -4.25  -353.204466    3      1      
iter:  16  07:51:43  -6.81  -4.24  -353.204155    2      1      
iter:  17  07:56:45  -6.77  -4.06  -353.204332    3      1      
iter:  18  08:01:46  -6.80  -4.73  -353.204322    3      1      
iter:  19  08:06:47  -7.15  -4.82  -353.204271    2      1      
iter:  20  08:11:38  -7.49  -4.81  -353.204286    2      1      

Converged after 20 iterations.

Dipole moment: (-53.556514, -53.558217, -0.316314) |e|*Ang

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

Kinetic:        +48.028880
Potential:     -253.085062
External:        +0.000000
XC:            -168.779103
Entropy (-ST):   -2.165317
Local:          +21.713657
--------------------------
Free energy:   -354.286944
Extrapolated:  -353.204286

Fermi level: -7.13071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.19315    0.14471
  0   342     -7.17799    0.13690
  0   343     -7.09778    0.09298
  0   344     -7.04986    0.06849

  1   341     -7.15663    0.25086
  1   342     -7.12672    0.21779
  1   343     -7.10266    0.19125
  1   344     -7.06783    0.15457



Forces in eV/Ang:
  0 O     0.00012   -0.03155    0.92289
  1 Pd    0.00025    0.00306   -0.19977
  2 Pd    0.00018    0.03856    0.33445
  3 O    -1.43930   -0.00077   -0.73246
  4 O     1.43961   -0.00098   -0.73232
  5 O    -0.00143   -0.07859   -1.16678
  6 O     0.00041    0.00414    1.08609
  7 Pd   -0.00215   -0.02865    0.25624
  8 Pd    0.00004    0.22112    0.63209
  9 O    -1.18881    0.00186    0.10669
 10 O     1.18830    0.00196    0.10780
 11 O     0.00322    0.04496   -0.37962
 12 O     0.00075   -0.00880    0.10432
 13 Pd   -0.00531    0.00055   -0.11189
 14 Pd    0.00135   -0.00835   -0.00463
 15 O     0.01446    0.00896    0.01561
 16 O    -0.01737    0.00849   -0.00897
 17 O    -0.01476    0.03597    0.07056
 18 O    -0.01096    0.01116    0.01270
 19 Pd   -0.00074    0.03474    0.09674
 20 Ir   -0.00073   -0.09330   -1.24702
 21 O    -0.18508    0.32262    0.26191
 22 O     0.22134    0.33355    0.28320
 23 O     0.01020   -0.01354   -0.07173
 24 O     0.00018    0.00070    0.90404
 25 Pd   -0.00102    0.00039   -0.20831
 26 Pd   -0.00001   -0.00201    0.34070
 27 O    -1.44574    0.01554   -0.72676
 28 O     1.44601    0.01562   -0.72674
 29 O     0.00153    0.02615   -1.25977
 30 O     0.00033   -0.00451    1.12616
 31 Pd    0.00092   -0.01004    0.23872
 32 Pd    0.00007   -0.07538    0.58028
 33 O    -1.19022   -0.00355    0.07253
 34 O     1.18963   -0.00471    0.07112
 35 O    -0.00027   -0.03158   -0.32962
 36 O    -0.00091    0.07117   -0.06271
 37 Pd    0.00117    0.00068   -0.06853
 38 Pd   -0.00139   -0.01958   -0.00329
 39 O     0.00998   -0.00639    0.01158
 40 O    -0.01080    0.00186    0.00063
 41 O    -0.00672    0.04298   -0.00738
 42 O    -0.00190    0.01176   -0.02201
 43 Pd    0.00903   -0.05808    0.06792
 44 Pd   -0.01062   -0.03795    0.16238
 45 O    -0.15604   -0.30378    0.26854
 46 O     0.15177   -0.35782    0.26961
 47 O     0.00532    0.02396   -0.01901
 48 O    -0.00021    0.02234    0.92402
 49 Pd   -0.00073    0.01459   -0.20040
 50 Pd   -0.00017   -0.03784    0.34144
 51 O    -1.44853   -0.01342   -0.73019
 52 O     1.44848   -0.01345   -0.73029
 53 O    -0.00059    0.01204   -1.20167
 54 O     0.00042    0.00768    1.07483
 55 Pd   -0.00079    0.01629    0.27217
 56 Pd   -0.00166   -0.03102    0.45541
 57 O    -1.18938    0.01445    0.08727
 58 O     1.18934    0.01502    0.08729
 59 O    -0.00163    0.03160   -0.36561
 60 O     0.00157   -0.06336   -0.04956
 61 Pd   -0.00010   -0.03043   -0.06633
 62 Pd    0.00186    0.00492    0.00104
 63 O    -0.01025    0.01059    0.00251
 64 O     0.00818    0.00516   -0.00007
 65 O     0.01643   -0.00282    0.01509
 66 O     0.00144   -0.00897   -0.01757
 67 Pd    0.02354   -0.00378    0.04641
 68 Pd   -0.01464    0.00418    0.07650
 69 O    -0.03617   -0.04685    0.00821
 70 O     0.02888   -0.02504    0.00753
 71 O     0.00390   -0.00488   -0.04177
 72 N    -0.30981    0.36463    0.33007
 73 N     0.30522   -0.45719   -0.20791
 74 O     0.06231    0.14875   -0.21226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.249713    3.846620   25.971237    ( 0.0000,  0.0000,  0.0000)
  73 N      2.892150    3.098197   25.465593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.156482    4.758016   23.034707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:27:36  -3.46   +inf  -353.330048    4      1      
iter:   2  08:32:34  -2.77  -2.51  -358.488976    4      1      
iter:   3  08:37:35  -2.90  -1.73  -353.470801    3      1      
iter:   4  08:42:38  -3.73  -2.32  -353.231674    3      1      
iter:   5  08:47:37  -4.36  -2.92  -353.214071    3      1      
iter:   6  08:52:36  -4.78  -3.41  -353.208845    2      1      
iter:   7  08:57:34  -5.13  -3.59  -353.211856    3      1      
iter:   8  09:02:32  -5.60  -3.26  -353.210618    3      1      
iter:   9  09:07:31  -5.43  -3.31  -353.206768    3      1      
iter:  10  09:12:31  -5.00  -3.56  -353.204755    3      1      
iter:  11  09:17:31  -5.24  -3.92  -353.205029    3      1      
iter:  12  09:22:31  -5.43  -3.63  -353.203800    3      1      
iter:  13  09:27:33  -6.13  -4.01  -353.203814    3      1      
iter:  14  09:32:28  -6.53  -4.10  -353.204420    3      1      
iter:  15  09:37:23  -6.45  -4.06  -353.204024    3      1      
iter:  16  09:42:18  -6.40  -4.41  -353.203910    3      1      
iter:  17  09:47:13  -6.47  -4.39  -353.203936    3      1      
iter:  18  09:52:08  -6.95  -4.34  -353.204007    2      1      
iter:  19  09:56:46  -6.75  -4.46  -353.203857    3      1      
iter:  20  10:01:16  -7.25  -4.52  -353.203958    2      1      
iter:  21  10:05:46  -7.15  -4.42  -353.203953    3      1      
iter:  22  10:10:16  -7.35  -4.62  -353.203891    2      1      
iter:  23  10:14:46  -7.44  -4.67  -353.203880    2      1      

Converged after 23 iterations.

Dipole moment: (-53.557488, -53.559501, -0.314060) |e|*Ang

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

Kinetic:        +46.926141
Potential:     -252.227489
External:        +0.000000
XC:            -168.528495
Entropy (-ST):   -2.166114
Local:          +21.709020
--------------------------
Free energy:   -354.286938
Extrapolated:  -353.203880

Fermi level: -7.12849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.19089    0.14469
  0   342     -7.17573    0.13688
  0   343     -7.09540    0.09289
  0   344     -7.04750    0.06842

  1   341     -7.15437    0.25082
  1   342     -7.12440    0.21767
  1   343     -7.10040    0.19122
  1   344     -7.06566    0.15462



Forces in eV/Ang:
  0 O     0.00012   -0.03145    0.92562
  1 Pd    0.00025    0.00296   -0.19593
  2 Pd    0.00017    0.03856    0.34003
  3 O    -1.43928   -0.00081   -0.72946
  4 O     1.43959   -0.00102   -0.72932
  5 O    -0.00140   -0.07854   -1.16667
  6 O     0.00041    0.00420    1.08639
  7 Pd   -0.00215   -0.02869    0.25673
  8 Pd    0.00004    0.22105    0.63260
  9 O    -1.18892    0.00178    0.10692
 10 O     1.18843    0.00188    0.10805
 11 O     0.00325    0.04496   -0.37952
 12 O     0.00061   -0.00900    0.10408
 13 Pd   -0.00533    0.00112   -0.11016
 14 Pd    0.00134   -0.00848   -0.00400
 15 O     0.01459    0.00889    0.01664
 16 O    -0.01746    0.00847   -0.00785
 17 O    -0.01480    0.03555    0.07373
 18 O    -0.01100    0.01146    0.01261
 19 Pd   -0.00074    0.03437    0.08605
 20 Ir   -0.00019   -0.09354   -1.25826
 21 O    -0.18544    0.32193    0.25129
 22 O     0.22172    0.33251    0.27239
 23 O     0.00995   -0.01372   -0.07511
 24 O     0.00018    0.00068    0.90685
 25 Pd   -0.00101    0.00041   -0.20440
 26 Pd   -0.00001   -0.00196    0.34630
 27 O    -1.44574    0.01556   -0.72379
 28 O     1.44601    0.01563   -0.72376
 29 O     0.00151    0.02620   -1.25981
 30 O     0.00031   -0.00444    1.12643
 31 Pd    0.00093   -0.00997    0.23914
 32 Pd    0.00003   -0.07553    0.58057
 33 O    -1.19037   -0.00361    0.07272
 34 O     1.18976   -0.00475    0.07133
 35 O    -0.00027   -0.03151   -0.32964
 36 O    -0.00075    0.07103   -0.06217
 37 Pd    0.00109    0.00075   -0.06767
 38 Pd   -0.00144   -0.01972   -0.00292
 39 O     0.01019   -0.00628    0.01243
 40 O    -0.01111    0.00191    0.00158
 41 O    -0.00686    0.04145   -0.01068
 42 O    -0.00189    0.01183   -0.02196
 43 Pd    0.00859   -0.05628    0.05993
 44 Pd   -0.01628   -0.04766    0.22322
 45 O    -0.15944   -0.29883    0.26258
 46 O     0.15734   -0.34884    0.26529
 47 O     0.00537    0.02459   -0.02471
 48 O    -0.00021    0.02234    0.92683
 49 Pd   -0.00073    0.01455   -0.19654
 50 Pd   -0.00017   -0.03787    0.34698
 51 O    -1.44848   -0.01340   -0.72718
 52 O     1.44843   -0.01343   -0.72727
 53 O    -0.00056    0.01207   -1.20156
 54 O     0.00042    0.00754    1.07502
 55 Pd   -0.00079    0.01635    0.27263
 56 Pd   -0.00168   -0.03128    0.45569
 57 O    -1.18943    0.01455    0.08752
 58 O     1.18939    0.01513    0.08755
 59 O    -0.00159    0.03153   -0.36549
 60 O     0.00142   -0.06454   -0.04924
 61 Pd    0.00026   -0.02876   -0.06575
 62 Pd    0.00186    0.00490    0.00127
 63 O    -0.00988    0.01083    0.00323
 64 O     0.00776    0.00540    0.00068
 65 O     0.01650   -0.00215    0.01635
 66 O     0.00132   -0.00922   -0.01800
 67 Pd    0.02309   -0.00537    0.03682
 68 Pd   -0.01404    0.00220    0.06216
 69 O    -0.03503   -0.04479    0.00130
 70 O     0.02915   -0.02630    0.00176
 71 O     0.00387   -0.00545   -0.04782
 72 N     0.26137   -0.28891   -0.10174
 73 N    -0.27218    0.21712    0.25834
 74 O     0.05399    0.14192   -0.29985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.242856    3.845081   25.974694    ( 0.0000,  0.0000,  0.0000)
  73 N      2.890022    3.107570   25.466590    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158960    4.762261   23.039403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:25:26  -3.29   +inf  -353.274124    4      1      
iter:   2  10:30:24  -2.90  -2.62  -356.441302    4      1      
iter:   3  10:35:25  -3.13  -1.82  -353.378066    4      1      
iter:   4  10:40:28  -3.80  -2.43  -353.215389    4      1      
iter:   5  10:45:30  -4.49  -3.05  -353.207570    3      1      
iter:   6  10:50:30  -4.69  -3.13  -353.203771    3      1      
iter:   7  10:55:31  -5.24  -3.86  -353.203198    3      1      
iter:   8  11:00:30  -5.47  -3.72  -353.202909    3      1      
iter:   9  11:05:29  -5.43  -4.05  -353.202745    3      1      
iter:  10  11:10:29  -5.93  -4.04  -353.202803    2      1      
iter:  11  11:15:28  -5.86  -4.05  -353.202485    3      1      
iter:  12  11:20:24  -6.01  -4.11  -353.202763    3      1      
iter:  13  11:25:21  -6.81  -4.42  -353.202716    2      1      
iter:  14  11:30:19  -6.51  -4.47  -353.202616    3      1      
iter:  15  11:35:18  -6.36  -4.37  -353.202818    3      1      
iter:  16  11:40:17  -6.97  -4.29  -353.202875    2      1      
iter:  17  11:45:07  -7.11  -4.38  -353.202754    2      1      
iter:  18  11:49:54  -7.32  -4.57  -353.202771    2      1      
iter:  19  11:54:41  -7.07  -4.56  -353.202835    2      1      
iter:  20  11:59:28  -7.39  -4.35  -353.202680    2      1      
iter:  21  12:04:15  -7.76  -4.83  -353.202686    2      1      

Converged after 21 iterations.

Dipole moment: (-53.557274, -53.559020, -0.319595) |e|*Ang

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

Kinetic:        +47.190127
Potential:     -252.424375
External:        +0.000000
XC:            -168.599205
Entropy (-ST):   -2.166847
Local:          +21.714191
--------------------------
Free energy:   -354.286110
Extrapolated:  -353.202686

Fermi level: -7.13263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.19505    0.14470
  0   342     -7.17986    0.13687
  0   343     -7.09960    0.09293
  0   344     -7.05141    0.06831

  1   341     -7.15861    0.25093
  1   342     -7.12847    0.21760
  1   343     -7.10461    0.19130
  1   344     -7.06987    0.15469



Forces in eV/Ang:
  0 O     0.00012   -0.03136    0.92514
  1 Pd    0.00024    0.00299   -0.19753
  2 Pd    0.00017    0.03857    0.33848
  3 O    -1.43916   -0.00078   -0.73090
  4 O     1.43947   -0.00099   -0.73077
  5 O    -0.00136   -0.07851   -1.16686
  6 O     0.00041    0.00419    1.08723
  7 Pd   -0.00217   -0.02860    0.25680
  8 Pd    0.00006    0.22108    0.63304
  9 O    -1.18874    0.00176    0.10676
 10 O     1.18827    0.00186    0.10791
 11 O     0.00327    0.04502   -0.37947
 12 O     0.00053   -0.00964    0.10334
 13 Pd   -0.00531    0.00155   -0.11029
 14 Pd    0.00137   -0.00845   -0.00407
 15 O     0.01457    0.00886    0.01598
 16 O    -0.01742    0.00845   -0.00854
 17 O    -0.01474    0.03593    0.07119
 18 O    -0.01090    0.01130    0.01260
 19 Pd   -0.00050    0.03486    0.09056
 20 Ir    0.00040   -0.09339   -1.25665
 21 O    -0.18647    0.32231    0.25742
 22 O     0.22226    0.33306    0.27848
 23 O     0.00998   -0.01405   -0.07755
 24 O     0.00018    0.00059    0.90637
 25 Pd   -0.00100    0.00033   -0.20596
 26 Pd   -0.00000   -0.00202    0.34471
 27 O    -1.44566    0.01554   -0.72521
 28 O     1.44592    0.01561   -0.72518
 29 O     0.00152    0.02626   -1.26004
 30 O     0.00029   -0.00448    1.12734
 31 Pd    0.00093   -0.00998    0.23925
 32 Pd   -0.00002   -0.07584    0.58076
 33 O    -1.19031   -0.00360    0.07257
 34 O     1.18971   -0.00472    0.07118
 35 O    -0.00027   -0.03158   -0.32956
 36 O    -0.00065    0.07082   -0.06156
 37 Pd    0.00086    0.00182   -0.06728
 38 Pd   -0.00144   -0.01994   -0.00268
 39 O     0.00992   -0.00606    0.01170
 40 O    -0.01088    0.00201    0.00083
 41 O    -0.00680    0.03908   -0.01086
 42 O    -0.00193    0.01205   -0.02144
 43 Pd    0.00759   -0.05465    0.06368
 44 Pd   -0.02096   -0.05543    0.30106
 45 O    -0.16401   -0.29345    0.27154
 46 O     0.16377   -0.33932    0.27675
 47 O     0.00553    0.02471   -0.02631
 48 O    -0.00021    0.02241    0.92638
 49 Pd   -0.00073    0.01451   -0.19819
 50 Pd   -0.00017   -0.03782    0.34536
 51 O    -1.44835   -0.01342   -0.72864
 52 O     1.44830   -0.01345   -0.72873
 53 O    -0.00052    0.01212   -1.20192
 54 O     0.00042    0.00758    1.07598
 55 Pd   -0.00080    0.01636    0.27275
 56 Pd   -0.00169   -0.03146    0.45566
 57 O    -1.18930    0.01451    0.08739
 58 O     1.18927    0.01508    0.08743
 59 O    -0.00160    0.03153   -0.36544
 60 O     0.00131   -0.06548   -0.04979
 61 Pd    0.00061   -0.02791   -0.06465
 62 Pd    0.00189    0.00481    0.00133
 63 O    -0.01010    0.01090    0.00257
 64 O     0.00796    0.00555   -0.00011
 65 O     0.01636   -0.00212    0.01699
 66 O     0.00137   -0.00933   -0.01776
 67 Pd    0.02227   -0.00768    0.04033
 68 Pd   -0.01333   -0.00077    0.06336
 69 O    -0.03529   -0.04385    0.00487
 70 O     0.03122   -0.02926    0.00678
 71 O     0.00399   -0.00534   -0.04781
 72 N    -0.03119    0.10396    0.10000
 73 N     0.02057   -0.14586   -0.01950
 74 O     0.05310    0.17677   -0.39134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.239159    3.846487   25.976135    ( 0.0000,  0.0000,  0.0000)
  73 N      2.890160    3.111584   25.464621    ( 0.0000,  0.0000,  0.0000)
  74 O      3.159430    4.762324   23.037355    ( 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  12:16:56  -3.95   +inf  -353.210628    3      1      
iter:   2  12:21:50  -3.73  -3.03  -353.859653    3      1      
iter:   3  12:26:45  -3.98  -2.12  -353.206994    3      1      
iter:   4  12:31:39  -4.78  -3.48  -353.205355    3      1      
iter:   5  12:36:37  -5.15  -3.57  -353.203678    3      1      
iter:   6  12:41:35  -5.85  -3.95  -353.204210    3      1      
iter:   7  12:46:34  -5.95  -3.88  -353.203865    3      1      
iter:   8  12:51:32  -6.02  -3.96  -353.203918    3      1      
iter:   9  12:56:31  -5.99  -3.85  -353.203328    3      1      
iter:  10  13:01:33  -6.20  -4.47  -353.203188    2      1      
iter:  11  13:06:34  -6.66  -4.70  -353.203343    2      1      
iter:  12  13:11:33  -6.77  -4.50  -353.203202    3      1      
iter:  13  13:16:32  -7.22  -4.75  -353.203181    2      1      
iter:  14  13:21:30  -7.61  -4.57  -353.203221    2      1      

Converged after 14 iterations.

Dipole moment: (-53.558408, -53.561453, -0.311986) |e|*Ang

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

Kinetic:        +46.840375
Potential:     -252.128750
External:        +0.000000
XC:            -168.538735
Entropy (-ST):   -2.166594
Local:          +21.707186
--------------------------
Free energy:   -354.286518
Extrapolated:  -353.203221

Fermi level: -7.12651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18907    0.14478
  0   342     -7.17379    0.13690
  0   343     -7.09324    0.09280
  0   344     -7.04510    0.06823

  1   341     -7.15243    0.25086
  1   342     -7.12228    0.21752
  1   343     -7.09861    0.19142
  1   344     -7.06387    0.15481



Forces in eV/Ang:
  0 O     0.00012   -0.03143    0.92335
  1 Pd    0.00023    0.00293   -0.19738
  2 Pd    0.00017    0.03852    0.33722
  3 O    -1.43867   -0.00082   -0.73094
  4 O     1.43898   -0.00103   -0.73081
  5 O    -0.00137   -0.07852   -1.16687
  6 O     0.00041    0.00410    1.09103
  7 Pd   -0.00217   -0.02867    0.25813
  8 Pd    0.00008    0.22096    0.63409
  9 O    -1.18882    0.00169    0.10704
 10 O     1.18835    0.00180    0.10821
 11 O     0.00327    0.04495   -0.37924
 12 O     0.00065   -0.00982    0.10317
 13 Pd   -0.00528    0.00142   -0.10988
 14 Pd    0.00135   -0.00853   -0.00376
 15 O     0.01464    0.00877    0.01611
 16 O    -0.01748    0.00835   -0.00833
 17 O    -0.01482    0.03582    0.07261
 18 O    -0.01097    0.01088    0.01144
 19 Pd   -0.00036    0.03433    0.09287
 20 Ir    0.00026   -0.09400   -1.25104
 21 O    -0.18704    0.32218    0.25814
 22 O     0.22274    0.33305    0.27930
 23 O     0.01026   -0.01334   -0.06979
 24 O     0.00018    0.00063    0.90463
 25 Pd   -0.00100    0.00034   -0.20588
 26 Pd   -0.00000   -0.00197    0.34345
 27 O    -1.44514    0.01554   -0.72528
 28 O     1.44540    0.01562   -0.72526
 29 O     0.00151    0.02628   -1.26006
 30 O     0.00030   -0.00441    1.13118
 31 Pd    0.00093   -0.00996    0.24061
 32 Pd   -0.00001   -0.07575    0.58200
 33 O    -1.19034   -0.00361    0.07288
 34 O     1.18974   -0.00473    0.07150
 35 O    -0.00027   -0.03151   -0.32929
 36 O    -0.00061    0.07035   -0.06131
 37 Pd    0.00070    0.00199   -0.06717
 38 Pd   -0.00143   -0.01980   -0.00250
 39 O     0.00985   -0.00606    0.01200
 40 O    -0.01079    0.00204    0.00114
 41 O    -0.00708    0.03886   -0.01198
 42 O    -0.00189    0.01214   -0.02254
 43 Pd    0.00770   -0.05520    0.06671
 44 Pd   -0.01793   -0.04949    0.26016
 45 O    -0.16312   -0.29471    0.27039
 46 O     0.16272   -0.34067    0.27597
 47 O     0.00536    0.02391   -0.01902
 48 O    -0.00022    0.02243    0.92461
 49 Pd   -0.00073    0.01457   -0.19807
 50 Pd   -0.00017   -0.03782    0.34416
 51 O    -1.44785   -0.01338   -0.72867
 52 O     1.44780   -0.01341   -0.72876
 53 O    -0.00052    0.01212   -1.20188
 54 O     0.00042    0.00760    1.07967
 55 Pd   -0.00080    0.01639    0.27413
 56 Pd   -0.00168   -0.03139    0.45676
 57 O    -1.18938    0.01458    0.08772
 58 O     1.18935    0.01515    0.08777
 59 O    -0.00162    0.03153   -0.36515
 60 O     0.00136   -0.06494   -0.04975
 61 Pd    0.00044   -0.02797   -0.06490
 62 Pd    0.00192    0.00476    0.00159
 63 O    -0.01015    0.01094    0.00271
 64 O     0.00802    0.00556    0.00008
 65 O     0.01607   -0.00202    0.01844
 66 O     0.00154   -0.00901   -0.01918
 67 Pd    0.02214   -0.00662    0.04166
 68 Pd   -0.01326    0.00037    0.06894
 69 O    -0.03539   -0.04380    0.00212
 70 O     0.03135   -0.02908    0.00398
 71 O     0.00401   -0.00506   -0.04231
 72 N     0.14934   -0.11246   -0.03659
 73 N    -0.13925    0.07464    0.11328
 74 O     0.05053    0.16504   -0.34050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.226673    3.849652   25.980508    ( 0.0000,  0.0000,  0.0000)
  73 N      2.889391    3.128442   25.458773    ( 0.0000,  0.0000,  0.0000)
  74 O      3.161485    4.763421   23.031554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:55  -2.88   +inf  -353.301279    3      1      
iter:   2  14:16:51  -2.69  -2.51  -359.109273    4      1      
iter:   3  14:21:49  -3.19  -1.70  -353.447383    4      1      
iter:   4  14:26:48  -3.34  -2.36  -353.212073    4      1      
iter:   5  14:31:49  -4.18  -3.32  -353.206888    3      1      
iter:   6  14:36:50  -4.59  -3.57  -353.207312    3      1      
iter:   7  14:41:51  -4.90  -3.43  -353.204750    3      1      
iter:   8  14:46:52  -5.15  -3.75  -353.204045    2      1      
iter:   9  14:51:52  -5.51  -3.71  -353.205557    3      1      
iter:  10  14:56:54  -5.59  -3.62  -353.206021    3      1      
iter:  11  15:01:54  -5.58  -3.40  -353.204327    3      1      
iter:  12  15:06:52  -5.88  -3.96  -353.203668    3      1      
iter:  13  15:11:49  -6.14  -4.29  -353.203914    3      1      
iter:  14  15:16:49  -6.01  -4.20  -353.203523    3      1      
iter:  15  15:21:40  -6.26  -4.27  -353.203523    3      1      
iter:  16  15:26:28  -6.53  -4.12  -353.203614    3      1      
iter:  17  15:31:03  -6.82  -4.41  -353.203719    2      1      
iter:  18  15:35:33  -7.05  -4.51  -353.203553    2      1      
iter:  19  15:40:03  -7.22  -4.47  -353.203620    2      1      
iter:  20  15:44:34  -7.45  -4.76  -353.203655    2      1      

Converged after 20 iterations.

Dipole moment: (-53.558099, -53.560373, -0.313988) |e|*Ang

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

Kinetic:        +46.811767
Potential:     -252.124663
External:        +0.000000
XC:            -168.515051
Entropy (-ST):   -2.165759
Local:          +21.707172
--------------------------
Free energy:   -354.286534
Extrapolated:  -353.203655

Fermi level: -7.12846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.19084    0.14468
  0   342     -7.17580    0.13693
  0   343     -7.09542    0.09292
  0   344     -7.04688    0.06815

  1   341     -7.15434    0.25081
  1   342     -7.12421    0.21750
  1   343     -7.10038    0.19122
  1   344     -7.06552    0.15451



Forces in eV/Ang:
  0 O     0.00012   -0.03133    0.92465
  1 Pd    0.00022    0.00331   -0.19696
  2 Pd    0.00017    0.03871    0.33950
  3 O    -1.43902   -0.00057   -0.73012
  4 O     1.43933   -0.00078   -0.72999
  5 O    -0.00132   -0.07852   -1.16679
  6 O     0.00042    0.00434    1.08732
  7 Pd   -0.00219   -0.02832    0.25657
  8 Pd    0.00011    0.22128    0.63248
  9 O    -1.18869    0.00207    0.10687
 10 O     1.18823    0.00217    0.10805
 11 O     0.00326    0.04516   -0.37949
 12 O     0.00044   -0.00910    0.10431
 13 Pd   -0.00521    0.00155   -0.11028
 14 Pd    0.00140   -0.00845   -0.00408
 15 O     0.01463    0.00908    0.01651
 16 O    -0.01750    0.00868   -0.00795
 17 O    -0.01496    0.03618    0.07392
 18 O    -0.01079    0.01126    0.01251
 19 Pd   -0.00032    0.03494    0.08945
 20 Ir    0.00066   -0.09579   -1.25682
 21 O    -0.18600    0.32235    0.25455
 22 O     0.22179    0.33310    0.27567
 23 O     0.01013   -0.01319   -0.07327
 24 O     0.00018    0.00050    0.90578
 25 Pd   -0.00100    0.00026   -0.20535
 26 Pd   -0.00000   -0.00225    0.34568
 27 O    -1.44555    0.01543   -0.72436
 28 O     1.44581    0.01550   -0.72433
 29 O     0.00152    0.02625   -1.25997
 30 O     0.00029   -0.00473    1.12763
 31 Pd    0.00092   -0.01018    0.23899
 32 Pd   -0.00003   -0.07617    0.58077
 33 O    -1.19018   -0.00377    0.07260
 34 O     1.18958   -0.00489    0.07121
 35 O    -0.00028   -0.03185   -0.32958
 36 O    -0.00066    0.07045   -0.06288
 37 Pd    0.00034    0.00262   -0.06784
 38 Pd   -0.00142   -0.02026   -0.00289
 39 O     0.00986   -0.00625    0.01218
 40 O    -0.01084    0.00184    0.00131
 41 O    -0.00603    0.03862   -0.00776
 42 O    -0.00193    0.01200   -0.02166
 43 Pd    0.00702   -0.05711    0.06265
 44 Pd   -0.01210   -0.03659    0.14545
 45 O    -0.15963   -0.29959    0.26576
 46 O     0.16023   -0.34381    0.27213
 47 O     0.00525    0.02453   -0.02262
 48 O    -0.00021    0.02246    0.92580
 49 Pd   -0.00073    0.01429   -0.19767
 50 Pd   -0.00018   -0.03772    0.34626
 51 O    -1.44817   -0.01353   -0.72790
 52 O     1.44813   -0.01356   -0.72799
 53 O    -0.00047    0.01215   -1.20173
 54 O     0.00042    0.00770    1.07668
 55 Pd   -0.00082    0.01626    0.27254
 56 Pd   -0.00165   -0.03125    0.45538
 57 O    -1.18914    0.01438    0.08743
 58 O     1.18912    0.01496    0.08748
 59 O    -0.00160    0.03168   -0.36548
 60 O     0.00118   -0.06547   -0.04853
 61 Pd    0.00032   -0.02869   -0.06588
 62 Pd    0.00192    0.00514    0.00143
 63 O    -0.01009    0.01077    0.00306
 64 O     0.00790    0.00540    0.00041
 65 O     0.01624   -0.00217    0.01703
 66 O     0.00135   -0.00914   -0.01803
 67 Pd    0.02172   -0.00514    0.03931
 68 Pd   -0.01313    0.00201    0.06617
 69 O    -0.03229   -0.03987   -0.00228
 70 O     0.02861   -0.02641   -0.00018
 71 O     0.00402   -0.00567   -0.04522
 72 N     0.39461   -0.42823   -0.20923
 73 N    -0.38754    0.31155    0.38803
 74 O     0.04415    0.14949   -0.20412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.197692    3.855204   25.991181    ( 0.0000,  0.0000,  0.0000)
  73 N      2.886543    3.166901   25.448153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166960    4.768147   23.024164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:47  -2.20   +inf  -353.215933    4      1      
iter:   2  16:03:43  -2.87  -3.00  -353.500934    3      1      
iter:   3  16:08:41  -3.21  -2.29  -353.476948    3      1      
iter:   4  16:13:40  -3.58  -2.30  -353.206467    2      1      
iter:   5  16:18:40  -3.95  -3.28  -353.206115    3      1      
iter:   6  16:23:41  -4.11  -3.31  -353.203785    3      1      
iter:   7  16:28:43  -4.44  -3.25  -353.204900    3      1      
iter:   8  16:33:43  -4.37  -3.38  -353.200486    3      1      
iter:   9  16:38:44  -4.82  -3.51  -353.199731    3      1      
iter:  10  16:43:44  -5.10  -3.87  -353.200896    3      1      
iter:  11  16:48:45  -5.27  -3.50  -353.198851    3      1      
iter:  12  16:53:43  -5.48  -3.82  -353.198669    3      1      
iter:  13  16:58:40  -5.56  -3.89  -353.200075    3      1      
iter:  14  17:03:38  -5.36  -3.76  -353.199133    3      1      
iter:  15  17:08:37  -6.01  -3.95  -353.198687    2      1      
iter:  16  17:13:37  -6.26  -4.00  -353.198794    2      1      
iter:  17  17:18:39  -6.68  -4.23  -353.198880    2      1      
iter:  18  17:23:42  -6.69  -4.24  -353.198724    2      1      
iter:  19  17:28:36  -6.58  -4.23  -353.199050    3      1      
iter:  20  17:33:10  -7.07  -4.33  -353.198976    2      1      
iter:  21  17:37:40  -7.23  -4.44  -353.198852    2      1      
iter:  22  17:42:10  -7.33  -4.29  -353.198863    2      1      
iter:  23  17:46:40  -7.24  -4.45  -353.199089    2      1      
iter:  24  17:51:09  -7.12  -4.61  -353.198911    2      1      
iter:  25  17:55:39  -7.38  -4.60  -353.198922    2      1      
iter:  26  18:00:09  -7.73  -4.49  -353.198971    2      1      

Converged after 26 iterations.

Dipole moment: (-53.557979, -53.560915, -0.316096) |e|*Ang

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

Kinetic:        +46.510518
Potential:     -251.902672
External:        +0.000000
XC:            -168.431413
Entropy (-ST):   -2.164758
Local:          +21.706975
--------------------------
Free energy:   -354.281350
Extrapolated:  -353.198971

Fermi level: -7.12888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.19151    0.14481
  0   342     -7.17636    0.13700
  0   343     -7.09547    0.09272
  0   344     -7.04661    0.06782

  1   341     -7.15465    0.25070
  1   342     -7.12440    0.21725
  1   343     -7.10104    0.19149
  1   344     -7.06602    0.15459



Forces in eV/Ang:
  0 O     0.00012   -0.03142    0.92625
  1 Pd    0.00017    0.00299   -0.19483
  2 Pd    0.00017    0.03859    0.34143
  3 O    -1.43860   -0.00077   -0.72967
  4 O     1.43890   -0.00098   -0.72953
  5 O    -0.00127   -0.07854   -1.16702
  6 O     0.00041    0.00422    1.09305
  7 Pd   -0.00222   -0.02858    0.25908
  8 Pd    0.00021    0.22105    0.63457
  9 O    -1.18881    0.00178    0.10758
 10 O     1.18836    0.00188    0.10880
 11 O     0.00330    0.04503   -0.37856
 12 O     0.00043   -0.00916    0.10600
 13 Pd   -0.00504    0.00140   -0.10898
 14 Pd    0.00143   -0.00856   -0.00274
 15 O     0.01484    0.00892    0.01689
 16 O    -0.01770    0.00852   -0.00750
 17 O    -0.01498    0.03624    0.07668
 18 O    -0.01085    0.01126    0.01231
 19 Pd   -0.00014    0.03467    0.08420
 20 Ir    0.00190   -0.09857   -1.26878
 21 O    -0.18578    0.32176    0.25306
 22 O     0.22132    0.33244    0.27397
 23 O     0.00985   -0.01381   -0.07980
 24 O     0.00017    0.00057    0.90749
 25 Pd   -0.00100    0.00048   -0.20330
 26 Pd    0.00000   -0.00203    0.34765
 27 O    -1.44507    0.01555   -0.72395
 28 O     1.44534    0.01562   -0.72392
 29 O     0.00149    0.02627   -1.26057
 30 O     0.00026   -0.00449    1.13315
 31 Pd    0.00090   -0.01003    0.24164
 32 Pd   -0.00008   -0.07599    0.58347
 33 O    -1.19026   -0.00360    0.07330
 34 O     1.18966   -0.00470    0.07193
 35 O    -0.00026   -0.03161   -0.32876
 36 O    -0.00037    0.06967   -0.06303
 37 Pd   -0.00061    0.00496   -0.06696
 38 Pd   -0.00138   -0.02011   -0.00214
 39 O     0.00949   -0.00607    0.01267
 40 O    -0.01046    0.00194    0.00191
 41 O    -0.00570    0.03590   -0.00343
 42 O    -0.00212    0.01199   -0.02219
 43 Pd    0.00463   -0.05827    0.05648
 44 Pd   -0.00418   -0.01865    0.01287
 45 O    -0.15703   -0.30369    0.26315
 46 O     0.16078   -0.34260    0.27121
 47 O     0.00515    0.02558   -0.02824
 48 O    -0.00021    0.02248    0.92750
 49 Pd   -0.00074    0.01436   -0.19556
 50 Pd   -0.00018   -0.03783    0.34828
 51 O    -1.44776   -0.01344   -0.72739
 52 O     1.44772   -0.01347   -0.72748
 53 O    -0.00039    0.01222   -1.20210
 54 O     0.00042    0.00756    1.08182
 55 Pd   -0.00084    0.01638    0.27513
 56 Pd   -0.00159   -0.03145    0.45714
 57 O    -1.18927    0.01448    0.08812
 58 O     1.18925    0.01506    0.08819
 59 O    -0.00157    0.03159   -0.36452
 60 O     0.00095   -0.06553   -0.04656
 61 Pd    0.00005   -0.02926   -0.06567
 62 Pd    0.00204    0.00490    0.00238
 63 O    -0.01042    0.01085    0.00346
 64 O     0.00826    0.00557    0.00078
 65 O     0.01568   -0.00142    0.01966
 66 O     0.00133   -0.00901   -0.01806
 67 Pd    0.01985   -0.00354    0.03408
 68 Pd   -0.01218    0.00247    0.06047
 69 O    -0.02810   -0.03256   -0.01144
 70 O     0.02687   -0.02360   -0.00884
 71 O     0.00395   -0.00595   -0.05068
 72 N     0.81442   -0.80033   -0.55527
 73 N    -0.90011    0.76159    0.79012
 74 O     0.03542    0.11939   -0.04934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.170823    3.861619   25.999585    ( 0.0000,  0.0000,  0.0000)
  73 N      2.881602    3.205415   25.438550    ( 0.0000,  0.0000,  0.0000)
  74 O      3.171805    4.771254   23.016187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:10:48  -2.24   +inf  -353.383456    4      1      
iter:   2  18:15:47  -2.36  -2.37  -362.978842    4      1      
iter:   3  18:20:47  -2.87  -1.61  -353.679045    4      1      
iter:   4  18:25:49  -3.00  -2.22  -353.209845    4      1      
iter:   5  18:30:49  -3.76  -3.11  -353.198425    3      1      
iter:   6  18:35:48  -4.05  -3.36  -353.201576    3      1      
iter:   7  18:40:46  -4.41  -3.15  -353.194181    3      1      
iter:   8  18:45:44  -4.72  -3.51  -353.193048    2      1      
iter:   9  18:50:41  -5.03  -3.44  -353.195074    3      1      
iter:  10  18:55:40  -4.99  -3.47  -353.196533    3      1      
iter:  11  19:00:40  -5.19  -3.22  -353.193206    3      1      
iter:  12  19:05:40  -5.41  -3.76  -353.192061    3      1      
iter:  13  19:10:39  -5.57  -4.11  -353.192431    3      1      
iter:  14  19:15:39  -5.60  -3.95  -353.192166    3      1      
iter:  15  19:20:40  -5.89  -3.99  -353.191673    2      1      
iter:  16  19:25:31  -5.90  -3.69  -353.191796    3      1      
iter:  17  19:30:17  -6.03  -4.25  -353.192222    3      1      
iter:  18  19:35:04  -6.11  -4.05  -353.191724    2      1      
iter:  19  19:39:52  -6.51  -4.14  -353.191822    2      1      
iter:  20  19:44:41  -6.78  -4.22  -353.191921    2      1      
iter:  21  19:49:30  -6.89  -4.46  -353.191781    2      1      
iter:  22  19:54:18  -6.82  -4.08  -353.191719    2      1      
iter:  23  19:59:07  -6.70  -4.21  -353.192081    2      1      
iter:  24  20:03:46  -7.26  -4.47  -353.191945    2      1      
iter:  25  20:08:16  -7.34  -4.69  -353.191924    2      1      
iter:  26  20:12:45  -7.15  -4.53  -353.191972    2      1      
iter:  27  20:17:15  -7.30  -4.91  -353.192008    2      1      
iter:  28  20:21:46  -7.49  -4.96  -353.191936    2      1      

Converged after 28 iterations.

Dipole moment: (-53.559186, -53.563178, -0.308066) |e|*Ang

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

Kinetic:        +46.387134
Potential:     -251.795913
External:        +0.000000
XC:            -168.404431
Entropy (-ST):   -2.163755
Local:          +21.703152
--------------------------
Free energy:   -354.273813
Extrapolated:  -353.191936

Fermi level: -7.12326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18556    0.14465
  0   342     -7.17077    0.13702
  0   343     -7.09034    0.09299
  0   344     -7.04062    0.06765

  1   341     -7.14899    0.25066
  1   342     -7.11872    0.21718
  1   343     -7.09504    0.19108
  1   344     -7.05981    0.15400



Forces in eV/Ang:
  0 O     0.00012   -0.03148    0.92637
  1 Pd    0.00014    0.00268   -0.19643
  2 Pd    0.00016    0.03842    0.34085
  3 O    -1.43975   -0.00097   -0.72983
  4 O     1.44004   -0.00118   -0.72969
  5 O    -0.00121   -0.07860   -1.16655
  6 O     0.00042    0.00405    1.08514
  7 Pd   -0.00225   -0.02883    0.25597
  8 Pd    0.00026    0.22091    0.63198
  9 O    -1.18890    0.00154    0.10690
 10 O     1.18848    0.00164    0.10817
 11 O     0.00328    0.04487   -0.37940
 12 O     0.00014   -0.00845    0.10629
 13 Pd   -0.00491    0.00081   -0.11144
 14 Pd    0.00157   -0.00875   -0.00430
 15 O     0.01494    0.00868    0.01615
 16 O    -0.01781    0.00832   -0.00824
 17 O    -0.01544    0.03723    0.07522
 18 O    -0.01034    0.01117    0.01349
 19 Pd    0.00024    0.03500    0.08505
 20 Ir    0.00273   -0.10278   -1.26725
 21 O    -0.18393    0.32151    0.25238
 22 O     0.21909    0.33233    0.27345
 23 O     0.00997   -0.01360   -0.07745
 24 O     0.00017    0.00068    0.90754
 25 Pd   -0.00100    0.00064   -0.20495
 26 Pd    0.00001   -0.00180    0.34713
 27 O    -1.44618    0.01563   -0.72420
 28 O     1.44644    0.01570   -0.72416
 29 O     0.00150    0.02628   -1.26027
 30 O     0.00024   -0.00424    1.12499
 31 Pd    0.00089   -0.00996    0.23866
 32 Pd   -0.00013   -0.07554    0.58140
 33 O    -1.19026   -0.00348    0.07248
 34 O     1.18968   -0.00456    0.07112
 35 O    -0.00028   -0.03130   -0.32932
 36 O    -0.00040    0.07132   -0.06758
 37 Pd   -0.00135    0.00673   -0.06958
 38 Pd   -0.00139   -0.02002   -0.00399
 39 O     0.00944   -0.00572    0.01171
 40 O    -0.01047    0.00223    0.00094
 41 O    -0.00482    0.03519   -0.00082
 42 O    -0.00220    0.01184   -0.02125
 43 Pd    0.00290   -0.06086    0.05623
 44 Pd    0.00318   -0.00040   -0.13203
 45 O    -0.15067   -0.31247    0.25922
 46 O     0.15695   -0.34641    0.27064
 47 O     0.00398    0.02580   -0.02628
 48 O    -0.00021    0.02243    0.92777
 49 Pd   -0.00075    0.01448   -0.19708
 50 Pd   -0.00018   -0.03791    0.34784
 51 O    -1.44892   -0.01330   -0.72748
 52 O     1.44887   -0.01333   -0.72757
 53 O    -0.00034    0.01223   -1.20165
 54 O     0.00042    0.00750    1.07339
 55 Pd   -0.00086    0.01656    0.27212
 56 Pd   -0.00156   -0.03173    0.45450
 57 O    -1.18927    0.01461    0.08729
 58 O     1.18926    0.01518    0.08737
 59 O    -0.00156    0.03144   -0.36537
 60 O     0.00074   -0.06733   -0.04616
 61 Pd    0.00007   -0.02964   -0.06849
 62 Pd    0.00205    0.00490    0.00071
 63 O    -0.01067    0.01076    0.00283
 64 O     0.00839    0.00551    0.00007
 65 O     0.01594   -0.00261    0.01700
 66 O     0.00126   -0.00878   -0.01680
 67 Pd    0.01830   -0.00096    0.03580
 68 Pd   -0.01146    0.00520    0.06384
 69 O    -0.02124   -0.02226   -0.01457
 70 O     0.02212   -0.01763   -0.00993
 71 O     0.00402   -0.00618   -0.04866
 72 N     1.09054   -1.01776   -0.80525
 73 N    -1.11910    0.94741    0.98235
 74 O     0.00662    0.09603    0.08772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.145181    3.868230   26.006238    ( 0.0000,  0.0000,  0.0000)
  73 N      2.876174    3.243913   25.429145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176127    4.773452   23.008979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:27  -2.27   +inf  -353.342081    4      1      
iter:   2  20:37:24  -2.43  -2.44  -360.778531    3      1      
iter:   3  20:42:26  -2.69  -1.65  -353.546995    4      1      
iter:   4  20:47:30  -3.36  -2.27  -353.224382    4      1      
iter:   5  20:52:33  -3.84  -2.80  -353.190112    3      1      
iter:   6  20:57:37  -4.09  -3.15  -353.189910    3      1      
iter:   7  21:02:39  -4.50  -3.27  -353.184115    2      1      
iter:   8  21:07:41  -4.60  -3.71  -353.183467    3      1      
iter:   9  21:12:40  -4.83  -3.74  -353.187356    3      1      
iter:  10  21:17:40  -4.96  -3.22  -353.183691    3      1      
iter:  11  21:22:39  -5.21  -3.70  -353.182215    3      1      
iter:  12  21:27:36  -5.66  -4.06  -353.182490    3      1      
iter:  13  21:32:36  -5.68  -4.00  -353.182144    3      1      
iter:  14  21:37:36  -5.45  -3.85  -353.181733    3      1      
iter:  15  21:42:36  -6.12  -3.83  -353.182711    3      1      
iter:  16  21:47:26  -6.00  -3.65  -353.182058    3      1      
iter:  17  21:52:15  -5.93  -4.38  -353.181677    2      1      
iter:  18  21:57:02  -6.11  -4.08  -353.181942    3      1      
iter:  19  22:01:51  -6.50  -4.19  -353.182040    2      1      
iter:  20  22:06:40  -6.67  -4.36  -353.181806    2      1      
iter:  21  22:11:28  -6.67  -4.04  -353.181702    3      1      
iter:  22  22:16:04  -6.80  -4.25  -353.182057    2      1      
iter:  23  22:20:33  -6.71  -4.60  -353.181927    3      1      
iter:  24  22:25:02  -6.82  -4.75  -353.181946    2      1      
iter:  25  22:29:32  -7.32  -4.69  -353.181974    2      1      
iter:  26  22:34:01  -7.83  -4.99  -353.181963    2      1      

Converged after 26 iterations.

Dipole moment: (-53.560080, -53.564276, -0.304172) |e|*Ang

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

Kinetic:        +46.324989
Potential:     -251.743000
External:        +0.000000
XC:            -168.383623
Entropy (-ST):   -2.162694
Local:          +21.701018
--------------------------
Free energy:   -354.263310
Extrapolated:  -353.181963

Fermi level: -7.12009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18245    0.14468
  0   342     -7.16771    0.13708
  0   343     -7.08712    0.09296
  0   344     -7.03712    0.06749

  1   341     -7.14579    0.25062
  1   342     -7.11544    0.21706
  1   343     -7.09195    0.19116
  1   344     -7.05654    0.15390



Forces in eV/Ang:
  0 O     0.00012   -0.03143    0.92580
  1 Pd    0.00011    0.00305   -0.19656
  2 Pd    0.00016    0.03854    0.33982
  3 O    -1.43936   -0.00073   -0.72999
  4 O     1.43965   -0.00094   -0.72986
  5 O    -0.00115   -0.07860   -1.16680
  6 O     0.00042    0.00420    1.08565
  7 Pd   -0.00228   -0.02850    0.25592
  8 Pd    0.00032    0.22108    0.63165
  9 O    -1.18884    0.00183    0.10673
 10 O     1.18844    0.00193    0.10804
 11 O     0.00331    0.04500   -0.37926
 12 O     0.00002   -0.00826    0.10698
 13 Pd   -0.00477    0.00113   -0.11139
 14 Pd    0.00161   -0.00870   -0.00372
 15 O     0.01496    0.00888    0.01615
 16 O    -0.01782    0.00851   -0.00819
 17 O    -0.01546    0.03745    0.07726
 18 O    -0.01031    0.01110    0.01314
 19 Pd    0.00060    0.03517    0.08573
 20 Ir    0.00341   -0.10554   -1.27004
 21 O    -0.18401    0.32163    0.25392
 22 O     0.21890    0.33255    0.27504
 23 O     0.01013   -0.01339   -0.07523
 24 O     0.00017    0.00053    0.90689
 25 Pd   -0.00100    0.00053   -0.20503
 26 Pd    0.00002   -0.00206    0.34600
 27 O    -1.44582    0.01548   -0.72429
 28 O     1.44608    0.01555   -0.72425
 29 O     0.00150    0.02623   -1.26073
 30 O     0.00023   -0.00454    1.12579
 31 Pd    0.00088   -0.01017    0.23858
 32 Pd   -0.00017   -0.07599    0.58161
 33 O    -1.19017   -0.00365    0.07226
 34 O     1.18960   -0.00472    0.07091
 35 O    -0.00028   -0.03162   -0.32922
 36 O    -0.00030    0.07070   -0.06881
 37 Pd   -0.00203    0.00794   -0.06994
 38 Pd   -0.00139   -0.02039   -0.00370
 39 O     0.00906   -0.00587    0.01172
 40 O    -0.01012    0.00205    0.00100
 41 O    -0.00418    0.03386    0.00187
 42 O    -0.00229    0.01188   -0.02202
 43 Pd    0.00152   -0.06317    0.05546
 44 Pd    0.00867    0.01688   -0.27650
 45 O    -0.14646   -0.31980    0.25627
 46 O     0.15503   -0.34906    0.27060
 47 O     0.00404    0.02573   -0.02386
 48 O    -0.00021    0.02253    0.92708
 49 Pd   -0.00075    0.01423   -0.19735
 50 Pd   -0.00019   -0.03776    0.34659
 51 O    -1.44849   -0.01341   -0.72775
 52 O     1.44844   -0.01344   -0.72783
 53 O    -0.00026    0.01231   -1.20186
 54 O     0.00042    0.00765    1.07455
 55 Pd   -0.00088    0.01644    0.27215
 56 Pd   -0.00152   -0.03151    0.45426
 57 O    -1.18914    0.01448    0.08707
 58 O     1.18914    0.01505    0.08717
 59 O    -0.00156    0.03165   -0.36518
 60 O     0.00052   -0.06734   -0.04532
 61 Pd   -0.00003   -0.03060   -0.06930
 62 Pd    0.00212    0.00514    0.00132
 63 O    -0.01091    0.01071    0.00283
 64 O     0.00860    0.00550    0.00007
 65 O     0.01569   -0.00230    0.01817
 66 O     0.00135   -0.00868   -0.01721
 67 Pd    0.01706    0.00140    0.03532
 68 Pd   -0.01078    0.00763    0.06692
 69 O    -0.01671   -0.01504   -0.02201
 70 O     0.01946   -0.01458   -0.01584
 71 O     0.00410   -0.00612   -0.04649
 72 N     1.37437   -1.18687   -1.05618
 73 N    -1.41664    1.09134    1.22823
 74 O    -0.01995    0.08331    0.24259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.119649    3.875050   26.012575    ( 0.0000,  0.0000,  0.0000)
  73 N      2.870383    3.282406   25.419939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180402    4.775622   23.002473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:44:38  -2.28   +inf  -353.199267    4      1      
iter:   2  22:49:33  -2.87  -2.84  -354.411372    3      1      
iter:   3  22:54:28  -3.15  -1.99  -353.417455    3      1      
iter:   4  22:59:23  -3.69  -2.33  -353.179218    3      1      
iter:   5  23:04:19  -4.09  -3.08  -353.174893    3      1      
iter:   6  23:09:18  -4.29  -3.30  -353.169609    3      1      
iter:   7  23:14:18  -4.56  -3.47  -353.171335    3      1      
iter:   8  23:19:16  -4.47  -3.50  -353.167695    3      1      
iter:   9  23:24:15  -4.77  -3.72  -353.167600    3      1      
iter:  10  23:29:16  -5.23  -3.62  -353.169891    3      1      
iter:  11  23:34:18  -5.41  -3.40  -353.167773    3      1      
iter:  12  23:39:18  -5.40  -3.91  -353.166398    3      1      
iter:  13  23:44:18  -5.65  -3.72  -353.167432    3      1      
iter:  14  23:49:14  -5.55  -3.90  -353.167483    3      1      
iter:  15  23:54:13  -5.59  -3.97  -353.166769    3      1      
iter:  16  23:59:13  -6.31  -3.99  -353.166826    2      1      
iter:  17  00:04:14  -6.30  -4.27  -353.166946    3      1      
iter:  18  00:09:07  -6.36  -4.38  -353.166775    2      1      
iter:  19  00:13:40  -6.65  -4.27  -353.167138    3      1      
iter:  20  00:18:09  -6.44  -3.89  -353.167108    2      1      
iter:  21  00:22:37  -6.75  -4.39  -353.166941    2      1      
iter:  22  00:27:05  -6.98  -4.60  -353.166832    2      1      
iter:  23  00:31:33  -7.15  -4.39  -353.167010    2      1      
iter:  24  00:36:01  -7.27  -4.82  -353.166945    2      1      
iter:  25  00:40:30  -7.26  -4.88  -353.166999    2      1      
iter:  26  00:44:58  -7.35  -4.46  -353.166973    2      1      
iter:  27  00:49:26  -7.51  -5.07  -353.167042    2      1      

Converged after 27 iterations.

Dipole moment: (-53.560638, -53.564576, -0.303622) |e|*Ang

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

Kinetic:        +46.173132
Potential:     -251.627499
External:        +0.000000
XC:            -168.333695
Entropy (-ST):   -2.161713
Local:          +21.701876
--------------------------
Free energy:   -354.247899
Extrapolated:  -353.167042

Fermi level: -7.11902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.18155    0.14476
  0   342     -7.16675    0.13714
  0   343     -7.08587    0.09286
  0   344     -7.03595    0.06745

  1   341     -7.14468    0.25058
  1   342     -7.11425    0.21692
  1   343     -7.09105    0.19135
  1   344     -7.05553    0.15396



Forces in eV/Ang:
  0 O     0.00012   -0.03146    0.92606
  1 Pd    0.00008    0.00317   -0.19619
  2 Pd    0.00015    0.03856    0.34018
  3 O    -1.43897   -0.00065   -0.73007
  4 O     1.43926   -0.00086   -0.72994
  5 O    -0.00110   -0.07863   -1.16721
  6 O     0.00042    0.00422    1.08931
  7 Pd   -0.00231   -0.02839    0.25756
  8 Pd    0.00039    0.22104    0.63280
  9 O    -1.18880    0.00193    0.10722
 10 O     1.18842    0.00202    0.10857
 11 O     0.00335    0.04501   -0.37860
 12 O    -0.00002   -0.00812    0.10838
 13 Pd   -0.00462    0.00116   -0.11015
 14 Pd    0.00163   -0.00876   -0.00247
 15 O     0.01505    0.00899    0.01662
 16 O    -0.01792    0.00863   -0.00765
 17 O    -0.01543    0.03755    0.08001
 18 O    -0.01038    0.01115    0.01293
 19 Pd    0.00084    0.03496    0.08445
 20 Ir    0.00425   -0.10788   -1.27705
 21 O    -0.18423    0.32131    0.25492
 22 O     0.21884    0.33226    0.27591
 23 O     0.01001   -0.01359   -0.07732
 24 O     0.00016    0.00050    0.90707
 25 Pd   -0.00099    0.00048   -0.20469
 26 Pd    0.00002   -0.00217    0.34632
 27 O    -1.44543    0.01542   -0.72435
 28 O     1.44569    0.01549   -0.72431
 29 O     0.00150    0.02624   -1.26143
 30 O     0.00021   -0.00461    1.12961
 31 Pd    0.00086   -0.01030    0.24021
 32 Pd   -0.00022   -0.07617    0.58338
 33 O    -1.19011   -0.00376    0.07273
 34 O     1.18954   -0.00482    0.07139
 35 O    -0.00028   -0.03173   -0.32867
 36 O    -0.00014    0.06989   -0.06886
 37 Pd   -0.00271    0.00912   -0.06892
 38 Pd   -0.00137   -0.02053   -0.00272
 39 O     0.00879   -0.00597    0.01235
 40 O    -0.00988    0.00189    0.00169
 41 O    -0.00386    0.03235    0.00499
 42 O    -0.00239    0.01195   -0.02259
 43 Pd   -0.00025   -0.06496    0.05273
 44 Pd    0.01365    0.03327   -0.40817
 45 O    -0.14312   -0.32550    0.25413
 46 O     0.15422   -0.35011    0.27045
 47 O     0.00392    0.02608   -0.02530
 48 O    -0.00021    0.02260    0.92728
 49 Pd   -0.00075    0.01416   -0.19708
 50 Pd   -0.00019   -0.03767    0.34689
 51 O    -1.44806   -0.01343   -0.72786
 52 O     1.44801   -0.01346   -0.72795
 53 O    -0.00018    0.01239   -1.20234
 54 O     0.00042    0.00773    1.07846
 55 Pd   -0.00090    0.01646    0.27380
 56 Pd   -0.00147   -0.03140    0.45539
 57 O    -1.18906    0.01448    0.08750
 58 O     1.18907    0.01505    0.08761
 59 O    -0.00155    0.03178   -0.36449
 60 O     0.00031   -0.06722   -0.04379
 61 Pd   -0.00017   -0.03127   -0.06876
 62 Pd    0.00221    0.00526    0.00248
 63 O    -0.01112    0.01070    0.00341
 64 O     0.00881    0.00556    0.00063
 65 O     0.01528   -0.00191    0.02065
 66 O     0.00146   -0.00870   -0.01736
 67 Pd    0.01557    0.00362    0.03338
 68 Pd   -0.01003    0.00909    0.06573
 69 O    -0.01319   -0.00884   -0.02928
 70 O     0.01810   -0.01260   -0.02235
 71 O     0.00413   -0.00615   -0.04803
 72 N     1.74224   -1.32792   -1.34541
 73 N    -1.76952    1.29544    1.54633
 74 O    -0.02589    0.07309    0.39253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.094164    3.881919   26.018876    ( 0.0000,  0.0000,  0.0000)
  73 N      2.864575    3.320901   25.410752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184675    4.777761   22.995966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:04  -2.28   +inf  -353.287732    4      1      
iter:   2  01:04:59  -2.46  -2.42  -361.255076    3      1      
iter:   3  01:09:55  -2.94  -1.64  -353.363948    4      1      
iter:   4  01:14:51  -3.31  -2.36  -353.161731    3      1      
iter:   5  01:19:49  -3.76  -3.13  -353.153653    3      1      
iter:   6  01:24:48  -4.16  -3.14  -353.149747    3      1      
iter:   7  01:29:48  -4.59  -3.63  -353.153900    3      1      
iter:   8  01:34:48  -4.59  -3.19  -353.148783    3      1      
iter:   9  01:39:48  -4.52  -3.44  -353.145938    3      1      
iter:  10  01:44:47  -5.01  -3.65  -353.146337    3      1      
iter:  11  01:49:47  -5.33  -3.66  -353.146088    3      1      
iter:  12  01:54:48  -5.54  -3.69  -353.145092    3      1      
iter:  13  01:59:47  -5.94  -4.10  -353.145509    3      1      
iter:  14  02:04:47  -5.46  -3.86  -353.144679    3      1      
iter:  15  02:09:43  -5.52  -4.00  -353.145021    3      1      
iter:  16  02:14:39  -5.89  -4.26  -353.144672    2      1      
iter:  17  02:19:37  -6.15  -4.07  -353.145036    2      1      
iter:  18  02:24:28  -6.74  -4.23  -353.144735    2      1      
iter:  19  02:29:15  -6.77  -3.88  -353.144805    2      1      
iter:  20  02:34:03  -6.98  -4.12  -353.144885    2      1      
iter:  21  02:38:50  -6.77  -4.49  -353.144972    2      1      
iter:  22  02:43:38  -6.86  -4.36  -353.144845    2      1      
iter:  23  02:48:16  -6.91  -4.54  -353.145030    2      1      
iter:  24  02:52:46  -7.16  -4.72  -353.144985    2      1      
iter:  25  02:57:15  -7.42  -4.77  -353.144938    2      1      

Converged after 25 iterations.

Dipole moment: (-53.561831, -53.565944, -0.297685) |e|*Ang

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

Kinetic:        +45.825696
Potential:     -251.346655
External:        +0.000000
XC:            -168.242730
Entropy (-ST):   -2.161027
Local:          +21.699264
--------------------------
Free energy:   -354.225451
Extrapolated:  -353.144938

Fermi level: -7.11471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17698    0.14463
  0   342     -7.16251    0.13718
  0   343     -7.08188    0.09304
  0   344     -7.03122    0.06725

  1   341     -7.14029    0.25049
  1   342     -7.10989    0.21687
  1   343     -7.08643    0.19101
  1   344     -7.05073    0.15346



Forces in eV/Ang:
  0 O     0.00012   -0.03144    0.92683
  1 Pd    0.00005    0.00302   -0.19595
  2 Pd    0.00015    0.03857    0.34106
  3 O    -1.43977   -0.00075   -0.72948
  4 O     1.44005   -0.00096   -0.72935
  5 O    -0.00105   -0.07861   -1.16647
  6 O     0.00042    0.00427    1.08356
  7 Pd   -0.00234   -0.02848    0.25532
  8 Pd    0.00043    0.22116    0.63090
  9 O    -1.18902    0.00184    0.10676
 10 O     1.18867    0.00193    0.10815
 11 O     0.00332    0.04512   -0.37934
 12 O    -0.00026   -0.00743    0.10874
 13 Pd   -0.00448    0.00062   -0.11252
 14 Pd    0.00175   -0.00868   -0.00432
 15 O     0.01519    0.00885    0.01612
 16 O    -0.01807    0.00852   -0.00814
 17 O    -0.01586    0.03869    0.07813
 18 O    -0.00986    0.01101    0.01405
 19 Pd    0.00115    0.03544    0.08211
 20 Ir    0.00501   -0.11138   -1.27866
 21 O    -0.18209    0.32097    0.25096
 22 O     0.21642    0.33204    0.27218
 23 O     0.00999   -0.01355   -0.07682
 24 O     0.00017    0.00054    0.90789
 25 Pd   -0.00099    0.00072   -0.20435
 26 Pd    0.00003   -0.00204    0.34730
 27 O    -1.44623    0.01555   -0.72375
 28 O     1.44650    0.01562   -0.72370
 29 O     0.00149    0.02622   -1.26067
 30 O     0.00019   -0.00453    1.12362
 31 Pd    0.00085   -0.01011    0.23810
 32 Pd   -0.00026   -0.07595    0.58181
 33 O    -1.19027   -0.00353    0.07218
 34 O     1.18971   -0.00458    0.07084
 35 O    -0.00028   -0.03160   -0.32915
 36 O    -0.00010    0.07099   -0.07235
 37 Pd   -0.00334    0.01102   -0.07149
 38 Pd   -0.00138   -0.02050   -0.00477
 39 O     0.00884   -0.00550    0.01161
 40 O    -0.00997    0.00229    0.00094
 41 O    -0.00302    0.03184    0.00657
 42 O    -0.00250    0.01172   -0.02155
 43 Pd   -0.00194   -0.06690    0.04941
 44 Pd    0.01743    0.04922   -0.54769
 45 O    -0.13724   -0.33284    0.24734
 46 O     0.15112   -0.35260    0.26679
 47 O     0.00307    0.02665   -0.02555
 48 O    -0.00021    0.02253    0.92811
 49 Pd   -0.00076    0.01405   -0.19672
 50 Pd   -0.00019   -0.03782    0.34782
 51 O    -1.44889   -0.01346   -0.72717
 52 O     1.44884   -0.01349   -0.72725
 53 O    -0.00013    0.01236   -1.20156
 54 O     0.00042    0.00760    1.07248
 55 Pd   -0.00092    0.01635    0.27168
 56 Pd   -0.00144   -0.03172    0.45336
 57 O    -1.18921    0.01436    0.08697
 58 O     1.18923    0.01492    0.08711
 59 O    -0.00151    0.03156   -0.36528
 60 O     0.00008   -0.06848   -0.04324
 61 Pd   -0.00008   -0.03202   -0.07148
 62 Pd    0.00220    0.00507    0.00061
 63 O    -0.01126    0.01040    0.00305
 64 O     0.00883    0.00532    0.00019
 65 O     0.01554   -0.00314    0.01706
 66 O     0.00125   -0.00826   -0.01629
 67 Pd    0.01398    0.00539    0.03240
 68 Pd   -0.00927    0.01119    0.06542
 69 O    -0.00734   -0.00044   -0.03354
 70 O     0.01468   -0.00885   -0.02478
 71 O     0.00416   -0.00653   -0.04797
 72 N     2.20966   -1.56245   -1.73100
 73 N    -2.20906    1.54856    1.86538
 74 O    -0.01254    0.07320    0.52450

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.069807    3.887740   26.023964    ( 0.0000,  0.0000,  0.0000)
  73 N      2.858532    3.359102   25.400545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189172    4.779633   22.988873    ( 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  03:07:54  -2.30   +inf  -353.246333    4      1      
iter:   2  03:12:49  -2.52  -2.48  -359.434235    3      1      
iter:   3  03:17:45  -2.85  -1.68  -353.212089    4      1      
iter:   4  03:22:39  -3.53  -2.57  -353.136003    4      1      
iter:   5  03:27:36  -3.97  -3.03  -353.122655    3      1      
iter:   6  03:32:33  -4.12  -3.30  -353.130060    3      1      
iter:   7  03:37:32  -4.60  -3.07  -353.120730    2      1      
iter:   8  03:42:30  -4.48  -3.76  -353.118473    3      1      
iter:   9  03:47:28  -4.95  -3.71  -353.125025    3      1      
iter:  10  03:52:29  -4.85  -3.13  -353.117876    3      1      
iter:  11  03:57:32  -5.12  -3.88  -353.116665    3      1      
iter:  12  04:02:34  -5.62  -3.87  -353.118224    3      1      
iter:  13  04:07:34  -5.27  -3.72  -353.116567    3      1      
iter:  14  04:12:32  -5.98  -3.99  -353.116508    2      1      
iter:  15  04:17:30  -6.02  -3.84  -353.116886    2      1      
iter:  16  04:22:30  -6.20  -4.06  -353.116664    3      1      
iter:  17  04:27:22  -6.48  -4.17  -353.116587    2      1      
iter:  18  04:32:11  -6.44  -4.34  -353.116805    3      1      
iter:  19  04:36:57  -6.88  -4.47  -353.116813    2      1      
iter:  20  04:41:46  -7.13  -4.40  -353.116594    2      1      
iter:  21  04:46:36  -7.26  -4.22  -353.116708    2      1      
iter:  22  04:51:23  -7.05  -4.66  -353.116825    2      1      
iter:  23  04:56:12  -7.34  -4.75  -353.116677    2      1      
iter:  24  05:00:52  -7.61  -4.67  -353.116732    2      1      

Converged after 24 iterations.

Dipole moment: (-53.562702, -53.566098, -0.296455) |e|*Ang

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

Kinetic:        +45.516653
Potential:     -251.098233
External:        +0.000000
XC:            -168.155942
Entropy (-ST):   -2.160080
Local:          +21.700830
--------------------------
Free energy:   -354.196771
Extrapolated:  -353.116732

Fermi level: -7.11380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17609    0.14464
  0   342     -7.16168    0.13722
  0   343     -7.08095    0.09303
  0   344     -7.03021    0.06720

  1   341     -7.13933    0.25044
  1   342     -7.10889    0.21677
  1   343     -7.08553    0.19103
  1   344     -7.04968    0.15332



Forces in eV/Ang:
  0 O     0.00012   -0.03149    0.92653
  1 Pd    0.00002    0.00297   -0.19619
  2 Pd    0.00014    0.03847    0.34061
  3 O    -1.43969   -0.00080   -0.73017
  4 O     1.43996   -0.00101   -0.73004
  5 O    -0.00097   -0.07865   -1.16682
  6 O     0.00043    0.00415    1.08492
  7 Pd   -0.00237   -0.02856    0.25521
  8 Pd    0.00049    0.22100    0.63063
  9 O    -1.18905    0.00175    0.10673
 10 O     1.18872    0.00185    0.10817
 11 O     0.00337    0.04497   -0.37937
 12 O    -0.00037   -0.00743    0.10942
 13 Pd   -0.00434    0.00051   -0.11289
 14 Pd    0.00181   -0.00878   -0.00426
 15 O     0.01526    0.00878    0.01636
 16 O    -0.01812    0.00845   -0.00787
 17 O    -0.01572    0.03913    0.07883
 18 O    -0.00992    0.01071    0.01415
 19 Pd    0.00151    0.03542    0.08189
 20 Ir    0.00573   -0.11473   -1.28174
 21 O    -0.18201    0.32061    0.25226
 22 O     0.21598    0.33183    0.27350
 23 O     0.01001   -0.01355   -0.07538
 24 O     0.00016    0.00056    0.90754
 25 Pd   -0.00099    0.00072   -0.20466
 26 Pd    0.00003   -0.00199    0.34686
 27 O    -1.44610    0.01550   -0.72446
 28 O     1.44637    0.01557   -0.72441
 29 O     0.00149    0.02623   -1.26122
 30 O     0.00016   -0.00445    1.12499
 31 Pd    0.00084   -0.01018    0.23805
 32 Pd   -0.00031   -0.07586    0.58212
 33 O    -1.19026   -0.00357    0.07214
 34 O     1.18970   -0.00460    0.07082
 35 O    -0.00028   -0.03152   -0.32913
 36 O     0.00003    0.07095   -0.07397
 37 Pd   -0.00402    0.01249   -0.07212
 38 Pd   -0.00137   -0.02055   -0.00507
 39 O     0.00849   -0.00557    0.01177
 40 O    -0.00968    0.00215    0.00118
 41 O    -0.00228    0.03080    0.01042
 42 O    -0.00259    0.01171   -0.02188
 43 Pd   -0.00357   -0.06914    0.04799
 44 Pd    0.02083    0.06779   -0.71051
 45 O    -0.13256   -0.33967    0.24501
 46 O     0.14930   -0.35419    0.26701
 47 O     0.00305    0.02667   -0.02368
 48 O    -0.00021    0.02256    0.92788
 49 Pd   -0.00076    0.01411   -0.19700
 50 Pd   -0.00020   -0.03777    0.34736
 51 O    -1.44877   -0.01335   -0.72789
 52 O     1.44872   -0.01339   -0.72796
 53 O    -0.00004    0.01239   -1.20206
 54 O     0.00042    0.00764    1.07370
 55 Pd   -0.00093    0.01649    0.27162
 56 Pd   -0.00140   -0.03165    0.45313
 57 O    -1.18921    0.01448    0.08689
 58 O     1.18923    0.01504    0.08705
 59 O    -0.00152    0.03163   -0.36526
 60 O    -0.00019   -0.06892   -0.04270
 61 Pd   -0.00012   -0.03291   -0.07254
 62 Pd    0.00225    0.00515    0.00058
 63 O    -0.01162    0.01050    0.00292
 64 O     0.00913    0.00550    0.00001
 65 O     0.01535   -0.00297    0.01588
 66 O     0.00146   -0.00791   -0.01647
 67 Pd    0.01242    0.00785    0.03186
 68 Pd   -0.00842    0.01369    0.06675
 69 O    -0.00247    0.00687   -0.03964
 70 O     0.01241   -0.00662   -0.02981
 71 O     0.00424   -0.00632   -0.04641
 72 N     2.65134   -1.78744   -2.12457
 73 N    -2.68349    1.67105    2.33265
 74 O    -0.02803    0.06805    0.71964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.043471    3.892714   26.028148    ( 0.0000,  0.0000,  0.0000)
  73 N      2.851844    3.397288   25.390690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193739    4.781271   22.983930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:11:31  -2.28   +inf  -353.131222    4      1      
iter:   2  05:16:29  -2.82  -2.70  -355.061800    4      1      
iter:   3  05:21:29  -3.20  -1.88  -353.123794    3      1      
iter:   4  05:26:32  -3.69  -2.81  -353.091460    3      1      
iter:   5  05:31:32  -4.09  -3.17  -353.087272    3      1      
iter:   6  05:36:31  -4.13  -3.45  -353.098963    3      1      
iter:   7  05:41:29  -4.51  -2.93  -353.086313    3      1      
iter:   8  05:46:26  -4.44  -3.49  -353.083040    3      1      
iter:   9  05:51:24  -4.68  -3.71  -353.083492    3      1      
iter:  10  05:56:23  -5.04  -3.50  -353.081602    3      1      
iter:  11  06:01:22  -5.31  -4.06  -353.082058    3      1      
iter:  12  06:06:22  -5.16  -3.79  -353.080612    3      1      
iter:  13  06:11:24  -5.33  -3.83  -353.080785    3      1      
iter:  14  06:16:25  -6.16  -4.22  -353.080625    2      1      
iter:  15  06:21:25  -6.65  -3.99  -353.080817    2      1      
iter:  16  06:26:16  -6.57  -4.23  -353.080789    3      1      
iter:  17  06:31:03  -6.47  -4.26  -353.080784    3      1      
iter:  18  06:35:51  -6.71  -4.03  -353.080698    2      1      
iter:  19  06:40:39  -6.65  -4.24  -353.080945    3      1      
iter:  20  06:45:27  -6.83  -4.54  -353.080728    2      1      
iter:  21  06:50:04  -7.02  -4.35  -353.080733    2      1      
iter:  22  06:54:33  -7.27  -4.58  -353.080928    2      1      
iter:  23  06:59:03  -7.49  -4.72  -353.080811    2      1      

Converged after 23 iterations.

Dipole moment: (-53.563800, -53.565832, -0.295205) |e|*Ang

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

Kinetic:        +45.000366
Potential:     -250.680613
External:        +0.000000
XC:            -168.019490
Entropy (-ST):   -2.159526
Local:          +21.698689
--------------------------
Free energy:   -354.160574
Extrapolated:  -353.080811

Fermi level: -7.11313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17528    0.14457
  0   342     -7.16107    0.13725
  0   343     -7.08039    0.09309
  0   344     -7.02928    0.06708

  1   341     -7.13860    0.25038
  1   342     -7.10818    0.21672
  1   343     -7.08471    0.19086
  1   344     -7.04870    0.15302



Forces in eV/Ang:
  0 O     0.00012   -0.03143    0.92712
  1 Pd   -0.00001    0.00331   -0.19549
  2 Pd    0.00014    0.03860    0.34170
  3 O    -1.44001   -0.00058   -0.72914
  4 O     1.44028   -0.00079   -0.72902
  5 O    -0.00090   -0.07863   -1.16636
  6 O     0.00043    0.00428    1.08197
  7 Pd   -0.00241   -0.02825    0.25405
  8 Pd    0.00054    0.22113    0.62960
  9 O    -1.18908    0.00208    0.10643
 10 O     1.18879    0.00217    0.10791
 11 O     0.00334    0.04511   -0.37979
 12 O    -0.00061   -0.00712    0.10949
 13 Pd   -0.00419    0.00068   -0.11387
 14 Pd    0.00187   -0.00877   -0.00484
 15 O     0.01525    0.00909    0.01626
 16 O    -0.01813    0.00880   -0.00795
 17 O    -0.01603    0.03961    0.07969
 18 O    -0.00953    0.01080    0.01437
 19 Pd    0.00189    0.03600    0.07945
 20 Ir    0.00641   -0.11726   -1.28459
 21 O    -0.18121    0.32076    0.24882
 22 O     0.21484    0.33212    0.27008
 23 O     0.00999   -0.01329   -0.07515
 24 O     0.00016    0.00043    0.90801
 25 Pd   -0.00098    0.00060   -0.20390
 26 Pd    0.00004   -0.00226    0.34782
 27 O    -1.44645    0.01538   -0.72340
 28 O     1.44672    0.01546   -0.72334
 29 O     0.00148    0.02618   -1.26080
 30 O     0.00014   -0.00474    1.12231
 31 Pd    0.00082   -0.01037    0.23683
 32 Pd   -0.00037   -0.07624    0.58135
 33 O    -1.19025   -0.00374    0.07174
 34 O     1.18971   -0.00476    0.07043
 35 O    -0.00028   -0.03183   -0.32951
 36 O     0.00010    0.07087   -0.07588
 37 Pd   -0.00457    0.01346   -0.07320
 38 Pd   -0.00137   -0.02104   -0.00583
 39 O     0.00835   -0.00565    0.01152
 40 O    -0.00962    0.00193    0.00091
 41 O    -0.00097    0.03012    0.01086
 42 O    -0.00275    0.01148   -0.02181
 43 Pd   -0.00521   -0.07137    0.04491
 44 Pd    0.02104    0.08049   -0.83379
 45 O    -0.12816   -0.34664    0.23939
 46 O     0.14809   -0.35551    0.26459
 47 O     0.00269    0.02683   -0.02395
 48 O    -0.00022    0.02264    0.92833
 49 Pd   -0.00077    0.01389   -0.19634
 50 Pd   -0.00020   -0.03763    0.34828
 51 O    -1.44904   -0.01346   -0.72693
 52 O     1.44899   -0.01350   -0.72700
 53 O     0.00006    0.01244   -1.20146
 54 O     0.00042    0.00782    1.07129
 55 Pd   -0.00095    0.01637    0.27043
 56 Pd   -0.00137   -0.03149    0.45201
 57 O    -1.18913    0.01431    0.08645
 58 O     1.18917    0.01487    0.08662
 59 O    -0.00148    0.03182   -0.36572
 60 O    -0.00055   -0.06899   -0.04204
 61 Pd    0.00002   -0.03346   -0.07421
 62 Pd    0.00227    0.00554   -0.00002
 63 O    -0.01176    0.01031    0.00294
 64 O     0.00917    0.00542   -0.00007
 65 O     0.01538   -0.00340    0.01472
 66 O     0.00129   -0.00772   -0.01628
 67 Pd    0.01072    0.00975    0.02987
 68 Pd   -0.00756    0.01573    0.06637
 69 O     0.00230    0.01455   -0.04476
 70 O     0.01073   -0.00486   -0.03344
 71 O     0.00431   -0.00653   -0.04683
 72 N     3.20531   -2.02418   -2.50869
 73 N    -3.23387    1.85881    2.73124
 74 O    -0.03414    0.06534    0.85564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      2.017633    3.897177   26.031095    ( 0.0000,  0.0000,  0.0000)
  73 N      2.844031    3.434793   25.379187    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198016    4.781568   22.979176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:09:42  -2.29   +inf  -353.292092    4      1      
iter:   2  07:14:39  -2.30  -2.33  -364.719527    3      1      
iter:   3  07:19:38  -2.68  -1.56  -353.155968    4      1      
iter:   4  07:24:38  -3.28  -2.58  -353.066658    4      1      
iter:   5  07:29:37  -3.81  -2.94  -353.051288    3      1      
iter:   6  07:34:38  -3.99  -3.00  -353.047436    3      1      
iter:   7  07:39:39  -4.54  -3.21  -353.042950    3      1      
iter:   8  07:44:39  -4.39  -3.60  -353.039447    3      1      
iter:   9  07:49:40  -4.58  -3.71  -353.040951    3      1      
iter:  10  07:54:41  -4.84  -3.34  -353.038163    3      1      
iter:  11  07:59:43  -5.18  -3.90  -353.037546    3      1      
iter:  12  08:04:46  -5.12  -3.80  -353.037355    3      1      
iter:  13  08:09:47  -5.24  -3.90  -353.036761    3      1      
iter:  14  08:14:48  -6.14  -4.06  -353.036835    2      1      
iter:  15  08:19:49  -6.23  -4.08  -353.036860    2      1      
iter:  16  08:24:50  -6.30  -4.32  -353.036748    3      1      
iter:  17  08:29:51  -6.32  -4.20  -353.036684    3      1      
iter:  18  08:34:41  -6.41  -4.47  -353.037175    3      1      
iter:  19  08:39:29  -6.75  -4.04  -353.036712    2      1      
iter:  20  08:44:02  -7.24  -4.54  -353.036775    2      1      
iter:  21  08:48:30  -7.41  -4.56  -353.036727    2      1      

Converged after 21 iterations.

Dipole moment: (-53.566001, -53.566862, -0.290238) |e|*Ang

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

Kinetic:        +44.337095
Potential:     -250.126300
External:        +0.000000
XC:            -167.861986
Entropy (-ST):   -2.158870
Local:          +21.693899
--------------------------
Free energy:   -354.116162
Extrapolated:  -353.036727

Fermi level: -7.10795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.17038    0.14471
  0   342     -7.15601    0.13731
  0   343     -7.07482    0.09288
  0   344     -7.02437    0.06721

  1   341     -7.13339    0.25034
  1   342     -7.10289    0.21661
  1   343     -7.07985    0.19121
  1   344     -7.04380    0.15329



Forces in eV/Ang:
  0 O     0.00012   -0.03161    0.92675
  1 Pd   -0.00004    0.00326   -0.19445
  2 Pd    0.00014    0.03843    0.34282
  3 O    -1.43950   -0.00062   -0.73008
  4 O     1.43976   -0.00083   -0.72996
  5 O    -0.00088   -0.07862   -1.16708
  6 O     0.00043    0.00419    1.09033
  7 Pd   -0.00244   -0.02837    0.25662
  8 Pd    0.00059    0.22087    0.63156
  9 O    -1.18906    0.00194    0.10676
 10 O     1.18880    0.00203    0.10829
 11 O     0.00346    0.04496   -0.37971
 12 O    -0.00044   -0.00820    0.11051
 13 Pd   -0.00406    0.00085   -0.11299
 14 Pd    0.00188   -0.00882   -0.00391
 15 O     0.01559    0.00901    0.01650
 16 O    -0.01843    0.00870   -0.00763
 17 O    -0.01541    0.03911    0.08060
 18 O    -0.01010    0.01054    0.01272
 19 Pd    0.00223    0.03538    0.07869
 20 Ir    0.00709   -0.11876   -1.29187
 21 O    -0.18237    0.32024    0.25398
 22 O     0.21553    0.33170    0.27497
 23 O     0.01002   -0.01306   -0.07289
 24 O     0.00016    0.00048    0.90755
 25 Pd   -0.00098    0.00046   -0.20301
 26 Pd    0.00005   -0.00222    0.34891
 27 O    -1.44588    0.01524   -0.72437
 28 O     1.44616    0.01531   -0.72431
 29 O     0.00148    0.02621   -1.26175
 30 O     0.00012   -0.00466    1.13136
 31 Pd    0.00081   -0.01047    0.23944
 32 Pd   -0.00041   -0.07621    0.58361
 33 O    -1.19020   -0.00384    0.07219
 34 O     1.18965   -0.00484    0.07088
 35 O    -0.00028   -0.03178   -0.32983
 36 O     0.00037    0.07032   -0.07515
 37 Pd   -0.00512    0.01461   -0.07248
 38 Pd   -0.00139   -0.02097   -0.00486
 39 O     0.00822   -0.00591    0.01211
 40 O    -0.00953    0.00164    0.00161
 41 O    -0.00151    0.02951    0.01154
 42 O    -0.00285    0.01194   -0.02422
 43 Pd   -0.00687   -0.07227    0.04319
 44 Pd    0.02066    0.09461   -0.93558
 45 O    -0.12409   -0.35326    0.23786
 46 O     0.14699   -0.35647    0.26549
 47 O     0.00251    0.02662   -0.02101
 48 O    -0.00022    0.02276    0.92795
 49 Pd   -0.00077    0.01409   -0.19542
 50 Pd   -0.00020   -0.03746    0.34942
 51 O    -1.44847   -0.01328   -0.72798
 52 O     1.44843   -0.01331   -0.72806
 53 O     0.00013    0.01244   -1.20240
 54 O     0.00041    0.00780    1.07983
 55 Pd   -0.00097    0.01658    0.27311
 56 Pd   -0.00133   -0.03124    0.45368
 57 O    -1.18917    0.01458    0.08689
 58 O     1.18921    0.01513    0.08707
 59 O    -0.00153    0.03192   -0.36557
 60 O    -0.00073   -0.06859   -0.04208
 61 Pd    0.00006   -0.03498   -0.07332
 62 Pd    0.00234    0.00549    0.00083
 63 O    -0.01149    0.01058    0.00282
 64 O     0.00889    0.00576   -0.00015
 65 O     0.01478   -0.00210    0.01593
 66 O     0.00196   -0.00789   -0.01844
 67 Pd    0.00914    0.01136    0.02821
 68 Pd   -0.00671    0.01669    0.06525
 69 O     0.00616    0.02000   -0.05216
 70 O     0.00982   -0.00496   -0.03951
 71 O     0.00434   -0.00640   -0.04444
 72 N     3.79632   -2.17533   -2.99464
 73 N    -3.81550    2.07025    3.22616
 74 O    -0.02415    0.05697    0.94878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      1.991719    3.902497   26.031591    ( 0.0000,  0.0000,  0.0000)
  73 N      2.834723    3.471796   25.367182    ( 0.0000,  0.0000,  0.0000)
  74 O      3.202754    4.781411   22.975121    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:09  -2.32   +inf  -353.057672    4      1      
iter:   2  09:04:08  -2.69  -2.58  -357.180606    3      1      
iter:   3  09:09:08  -3.08  -1.76  -353.023975    3      1      
iter:   4  09:14:09  -3.58  -2.87  -352.997676    3      1      
iter:   5  09:19:11  -3.90  -3.58  -352.994578    3      1      
iter:   6  09:24:11  -4.18  -3.72  -353.001096    3      1      
iter:   7  09:29:09  -4.36  -3.06  -352.993464    3      1      
iter:   8  09:34:08  -4.97  -3.42  -352.994852    3      1      
iter:   9  09:39:07  -4.79  -3.30  -352.990799    3      1      
iter:  10  09:44:06  -4.96  -3.90  -352.991707    3      1      
iter:  11  09:49:05  -5.17  -3.67  -352.990181    3      1      
iter:  12  09:54:05  -5.45  -4.19  -352.990043    3      1      
iter:  13  09:59:08  -5.72  -3.94  -352.990248    3      1      
iter:  14  10:04:11  -5.46  -4.04  -352.989769    3      1      
iter:  15  10:09:10  -5.74  -3.80  -352.989776    3      1      
iter:  16  10:14:06  -6.42  -4.01  -352.989883    2      1      
iter:  17  10:19:04  -6.64  -4.26  -352.989774    2      1      
iter:  18  10:24:03  -6.63  -4.20  -352.989836    2      1      
iter:  19  10:28:55  -6.25  -4.13  -352.990168    3      1      
iter:  20  10:33:44  -6.89  -4.39  -352.989821    2      1      
iter:  21  10:38:33  -6.94  -4.44  -352.989925    2      1      
iter:  22  10:43:08  -7.23  -4.38  -352.989995    2      1      
iter:  23  10:47:37  -7.60  -4.83  -352.990053    2      1      

Converged after 23 iterations.

Dipole moment: (-53.567247, -53.567156, -0.288676) |e|*Ang

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

Kinetic:        +43.769768
Potential:     -249.651570
External:        +0.000000
XC:            -167.717768
Entropy (-ST):   -2.158212
Local:          +21.688623
--------------------------
Free energy:   -354.069160
Extrapolated:  -352.990053

Fermi level: -7.10663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.16919    0.14477
  0   342     -7.15468    0.13730
  0   343     -7.07354    0.09289
  0   344     -7.02319    0.06727

  1   341     -7.13212    0.25039
  1   342     -7.10155    0.21658
  1   343     -7.07859    0.19127
  1   344     -7.04247    0.15328



Forces in eV/Ang:
  0 O     0.00011   -0.03165    0.92625
  1 Pd   -0.00006    0.00271   -0.19541
  2 Pd    0.00013    0.03844    0.34126
  3 O    -1.43914   -0.00100   -0.72940
  4 O     1.43940   -0.00121   -0.72928
  5 O    -0.00079   -0.07873   -1.16708
  6 O     0.00041    0.00411    1.08923
  7 Pd   -0.00248   -0.02881    0.25757
  8 Pd    0.00063    0.22078    0.63206
  9 O    -1.18883    0.00156    0.10747
 10 O     1.18861    0.00165    0.10904
 11 O     0.00344    0.04490   -0.37820
 12 O    -0.00075   -0.00721    0.11251
 13 Pd   -0.00390    0.00011   -0.11116
 14 Pd    0.00191   -0.00898   -0.00193
 15 O     0.01535    0.00867    0.01711
 16 O    -0.01820    0.00837   -0.00693
 17 O    -0.01602    0.03926    0.08386
 18 O    -0.00956    0.01094    0.01363
 19 Pd    0.00267    0.03454    0.08004
 20 Ir    0.00792   -0.11999   -1.29225
 21 O    -0.18185    0.31971    0.25289
 22 O     0.21460    0.33133    0.27422
 23 O     0.01000   -0.01309   -0.07439
 24 O     0.00016    0.00068    0.90731
 25 Pd   -0.00097    0.00113   -0.20399
 26 Pd    0.00006   -0.00174    0.34760
 27 O    -1.44553    0.01566   -0.72374
 28 O     1.44581    0.01574   -0.72367
 29 O     0.00147    0.02625   -1.26211
 30 O     0.00008   -0.00420    1.12900
 31 Pd    0.00080   -0.01010    0.24044
 32 Pd   -0.00048   -0.07546    0.58452
 33 O    -1.18993   -0.00346    0.07280
 34 O     1.18939   -0.00443    0.07150
 35 O    -0.00027   -0.03127   -0.32827
 36 O     0.00051    0.07049   -0.07460
 37 Pd   -0.00563    0.01553   -0.07087
 38 Pd   -0.00138   -0.02040   -0.00323
 39 O     0.00804   -0.00529    0.01286
 40 O    -0.00943    0.00209    0.00228
 41 O    -0.00051    0.02948    0.01076
 42 O    -0.00299    0.01185   -0.02302
 43 Pd   -0.00880   -0.07317    0.04324
 44 Pd    0.01865    0.10720   -1.02808
 45 O    -0.11999   -0.35959    0.23482
 46 O     0.14640   -0.35660    0.26617
 47 O     0.00223    0.02711   -0.02319
 48 O    -0.00022    0.02257    0.92772
 49 Pd   -0.00077    0.01401   -0.19627
 50 Pd   -0.00021   -0.03797    0.34813
 51 O    -1.44826   -0.01332   -0.72704
 52 O     1.44821   -0.01335   -0.72711
 53 O     0.00021    0.01245   -1.20227
 54 O     0.00042    0.00744    1.07774
 55 Pd   -0.00100    0.01661    0.27403
 56 Pd   -0.00130   -0.03184    0.45443
 57 O    -1.18891    0.01457    0.08757
 58 O     1.18896    0.01511    0.08777
 59 O    -0.00146    0.03146   -0.36412
 60 O    -0.00106   -0.06864   -0.03921
 61 Pd    0.00021   -0.03521   -0.07249
 62 Pd    0.00244    0.00512    0.00261
 63 O    -0.01199    0.01028    0.00423
 64 O     0.00932    0.00562    0.00119
 65 O     0.01444   -0.00310    0.02108
 66 O     0.00160   -0.00814   -0.01655
 67 Pd    0.00725    0.01322    0.02903
 68 Pd   -0.00576    0.01783    0.06826
 69 O     0.00820    0.02469   -0.05577
 70 O     0.01114   -0.00666   -0.04132
 71 O     0.00446   -0.00687   -0.04646
 72 N     4.32956   -2.22019   -3.40671
 73 N    -4.37672    2.08941    3.60947
 74 O    -0.00821    0.03903    1.01714

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      1.965360    3.910209   26.028476    ( 0.0000,  0.0000,  0.0000)
  73 N      2.822243    3.506965   25.352780    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208068    4.779407   22.972492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:18  -2.34   +inf  -353.174470    4      1      
iter:   2  11:03:17  -2.31  -2.32  -364.935719    3      1      
iter:   3  11:08:19  -2.69  -1.57  -353.038852    4      1      
iter:   4  11:13:21  -3.37  -2.62  -352.981174    3      1      
iter:   5  11:18:23  -3.58  -2.79  -352.958794    3      1      
iter:   6  11:23:26  -4.16  -2.97  -352.944709    3      1      
iter:   7  11:28:28  -4.65  -3.36  -352.948020    3      1      
iter:   8  11:33:29  -4.76  -3.26  -352.945663    3      1      
iter:   9  11:38:28  -4.73  -3.26  -352.940538    3      1      
iter:  10  11:43:29  -4.81  -3.77  -352.941851    3      1      
iter:  11  11:48:29  -4.99  -3.43  -352.939700    3      1      
iter:  12  11:53:27  -5.36  -3.80  -352.938544    3      1      
iter:  13  11:58:25  -5.71  -3.66  -352.939020    3      1      
iter:  14  12:03:25  -5.68  -3.97  -352.938957    3      1      
iter:  15  12:08:29  -5.38  -3.92  -352.938256    3      1      
iter:  16  12:13:21  -6.37  -4.03  -352.938417    2      1      
iter:  17  12:18:10  -6.23  -4.29  -352.938368    3      1      
iter:  18  12:22:42  -6.26  -4.31  -352.938186    2      1      
iter:  19  12:27:12  -6.30  -4.27  -352.938638    3      1      
iter:  20  12:31:41  -6.47  -3.79  -352.938605    2      1      
iter:  21  12:36:11  -6.95  -4.32  -352.938394    2      1      
iter:  22  12:40:41  -6.94  -4.60  -352.938379    2      1      
iter:  23  12:45:11  -7.16  -4.52  -352.938571    2      1      
iter:  24  12:49:41  -7.64  -4.75  -352.938519    2      1      

Converged after 24 iterations.

Dipole moment: (-53.569383, -53.567632, -0.283926) |e|*Ang

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

Kinetic:        +43.134105
Potential:     -249.118420
External:        +0.000000
XC:            -167.561008
Entropy (-ST):   -2.158019
Local:          +21.685814
--------------------------
Free energy:   -354.017529
Extrapolated:  -352.938519

Fermi level: -7.10267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.16513    0.14473
  0   342     -7.15078    0.13733
  0   343     -7.06970    0.09296
  0   344     -7.01905    0.06719

  1   341     -7.12815    0.25038
  1   342     -7.09764    0.21664
  1   343     -7.07453    0.19116
  1   344     -7.03832    0.15310



Forces in eV/Ang:
  0 O     0.00011   -0.03163    0.92713
  1 Pd   -0.00009    0.00309   -0.19544
  2 Pd    0.00013    0.03850    0.34175
  3 O    -1.43974   -0.00074   -0.72948
  4 O     1.43998   -0.00095   -0.72937
  5 O    -0.00073   -0.07871   -1.16707
  6 O     0.00041    0.00418    1.08688
  7 Pd   -0.00252   -0.02844    0.25640
  8 Pd    0.00065    0.22091    0.63108
  9 O    -1.18916    0.00189    0.10688
 10 O     1.18897    0.00197    0.10851
 11 O     0.00345    0.04502   -0.37901
 12 O    -0.00090   -0.00661    0.11224
 13 Pd   -0.00372    0.00014   -0.11270
 14 Pd    0.00199   -0.00885   -0.00311
 15 O     0.01537    0.00892    0.01620
 16 O    -0.01822    0.00864   -0.00780
 17 O    -0.01624    0.03950    0.08243
 18 O    -0.00924    0.01080    0.01403
 19 Pd    0.00313    0.03484    0.07884
 20 Ir    0.00887   -0.12078   -1.29468
 21 O    -0.18135    0.31933    0.25239
 22 O     0.21342    0.33124    0.27392
 23 O     0.01000   -0.01323   -0.07514
 24 O     0.00016    0.00058    0.90806
 25 Pd   -0.00096    0.00090   -0.20396
 26 Pd    0.00007   -0.00207    0.34796
 27 O    -1.44611    0.01546   -0.72378
 28 O     1.44639    0.01554   -0.72371
 29 O     0.00146    0.02615   -1.26210
 30 O     0.00005   -0.00452    1.12708
 31 Pd    0.00079   -0.01034    0.23936
 32 Pd   -0.00055   -0.07575    0.58400
 33 O    -1.19022   -0.00364    0.07223
 34 O     1.18969   -0.00459    0.07095
 35 O    -0.00027   -0.03160   -0.32891
 36 O     0.00065    0.07062   -0.07658
 37 Pd   -0.00613    0.01583   -0.07236
 38 Pd   -0.00137   -0.02070   -0.00433
 39 O     0.00801   -0.00527    0.01189
 40 O    -0.00949    0.00194    0.00129
 41 O     0.00006    0.03052    0.00878
 42 O    -0.00317    0.01167   -0.02292
 43 Pd   -0.01107   -0.07420    0.04131
 44 Pd    0.01415    0.11622   -1.08409
 45 O    -0.11422   -0.36750    0.22975
 46 O     0.14482   -0.35732    0.26497
 47 O     0.00119    0.02708   -0.02416
 48 O    -0.00022    0.02264    0.92840
 49 Pd   -0.00078    0.01389   -0.19636
 50 Pd   -0.00021   -0.03772    0.34842
 51 O    -1.44878   -0.01338   -0.72725
 52 O     1.44873   -0.01341   -0.72730
 53 O     0.00030    0.01248   -1.20209
 54 O     0.00042    0.00771    1.07592
 55 Pd   -0.00101    0.01647    0.27296
 56 Pd   -0.00126   -0.03149    0.45370
 57 O    -1.18920    0.01441    0.08695
 58 O     1.18926    0.01494    0.08718
 59 O    -0.00143    0.03170   -0.36486
 60 O    -0.00138   -0.06842   -0.03964
 61 Pd    0.00053   -0.03641   -0.07388
 62 Pd    0.00246    0.00536    0.00154
 63 O    -0.01211    0.00988    0.00349
 64 O     0.00931    0.00539    0.00034
 65 O     0.01444   -0.00353    0.01884
 66 O     0.00163   -0.00782   -0.01632
 67 Pd    0.00489    0.01411    0.02888
 68 Pd   -0.00461    0.01985    0.06806
 69 O     0.01156    0.02926   -0.05707
 70 O     0.01223   -0.00982   -0.04060
 71 O     0.00454   -0.00662   -0.04691
 72 N     4.88044   -2.25505   -3.85054
 73 N    -4.92224    2.16953    3.95324
 74 O    -0.01052    0.03289    1.04660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
               N                   
             O   N                 
                                   
                  O  Pd            
           OPd   O     O           
                   Pd              
        OPd   O     OO             
           O Pd Ir                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd   O           
        Pd         O Pd            
          OOPd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
           O Pd Pd                 
               O   OPd  O          
       Pd  PO      O O             
             O  O Pd  O            
        Pd         O               
                                   
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      1.940005    3.921135   26.021048    ( 0.0000,  0.0000,  0.0000)
  73 N      2.806547    3.539534   25.335667    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213981    4.776374   22.970169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:00:21  -2.39   +inf  -352.924797    4      1      
iter:   2  13:05:20  -2.92  -2.72  -354.839075    4      1      
iter:   3  13:10:20  -3.31  -1.90  -352.923149    3      1      
iter:   4  13:15:22  -3.87  -2.87  -352.907575    3      1      
iter:   5  13:20:25  -4.14  -3.01  -352.894750    3      1      
iter:   6  13:25:24  -4.39  -3.34  -352.894746    3      1      
iter:   7  13:30:24  -4.44  -3.38  -352.893529    3      1      
iter:   8  13:35:23  -4.95  -3.47  -352.892389    2      1      
iter:   9  13:40:21  -5.00  -3.59  -352.890673    3      1      
iter:  10  13:45:18  -5.24  -4.05  -352.891960    3      1      
iter:  11  13:50:14  -5.34  -3.68  -352.890718    3      1      
iter:  12  13:55:11  -6.02  -4.03  -352.890185    3      1      
iter:  13  14:00:08  -5.63  -4.05  -352.890408    3      1      
iter:  14  14:05:04  -5.83  -3.84  -352.890399    3      1      
iter:  15  14:10:01  -6.29  -4.31  -352.890279    3      1      
iter:  16  14:14:58  -6.55  -4.26  -352.890644    3      1      
iter:  17  14:19:56  -6.80  -4.26  -352.890519    2      1      
iter:  18  14:24:50  -6.70  -4.47  -352.890158    2      1      
iter:  19  14:29:38  -6.75  -4.18  -352.890414    3      1      
iter:  20  14:34:13  -7.00  -4.11  -352.890455    2      1      
iter:  21  14:38:42  -7.31  -4.58  -352.890390    2      1      
iter:  22  14:43:11  -7.32  -4.55  -352.890415    2      1      
iter:  23  14:47:41  -7.31  -4.35  -352.890570    2      1      
iter:  24  14:52:10  -7.49  -4.57  -352.890402    2      1      

Converged after 24 iterations.

Dipole moment: (-53.570977, -53.566105, -0.288357) |e|*Ang

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

Kinetic:        +42.639703
Potential:     -248.701501
External:        +0.000000
XC:            -167.436344
Entropy (-ST):   -2.158111
Local:          +21.686795
--------------------------
Free energy:   -353.969458
Extrapolated:  -352.890402

Fermi level: -7.10645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -7.16891    0.14473
  0   342     -7.15458    0.13735
  0   343     -7.07329    0.09286
  0   344     -7.02263    0.06709

  1   341     -7.13182    0.25026
  1   342     -7.10148    0.21670
  1   343     -7.07825    0.19110
  1   344     -7.04200    0.15300



Forces in eV/Ang:
  0 O     0.00010   -0.03168    0.92624
  1 Pd   -0.00012    0.00300   -0.19495
  2 Pd    0.00013    0.03849    0.34169
  3 O    -1.43924   -0.00081   -0.72948
  4 O     1.43947   -0.00102   -0.72937
  5 O    -0.00062   -0.07870   -1.16649
  6 O     0.00041    0.00415    1.08802
  7 Pd   -0.00257   -0.02856    0.25681
  8 Pd    0.00069    0.22085    0.63139
  9 O    -1.18905    0.00180    0.10717
 10 O     1.18891    0.00188    0.10885
 11 O     0.00344    0.04501   -0.37877
 12 O    -0.00115   -0.00645    0.11246
 13 Pd   -0.00354   -0.00037   -0.11354
 14 Pd    0.00207   -0.00885   -0.00410
 15 O     0.01520    0.00883    0.01637
 16 O    -0.01804    0.00857   -0.00758
 17 O    -0.01637    0.03938    0.08082
 18 O    -0.00891    0.01057    0.01399
 19 Pd    0.00378    0.03491    0.07895
 20 Ir    0.00969   -0.12073   -1.29248
 21 O    -0.18113    0.31930    0.25184
 22 O     0.21263    0.33149    0.27360
 23 O     0.01013   -0.01276   -0.07296
 24 O     0.00016    0.00065    0.90720
 25 Pd   -0.00095    0.00107   -0.20351
 26 Pd    0.00008   -0.00198    0.34799
 27 O    -1.44558    0.01554   -0.72379
 28 O     1.44586    0.01562   -0.72371
 29 O     0.00142    0.02614   -1.26141
 30 O    -0.00001   -0.00443    1.12804
 31 Pd    0.00078   -0.01027    0.23979
 32 Pd   -0.00063   -0.07544    0.58455
 33 O    -1.19006   -0.00354    0.07252
 34 O     1.18955   -0.00447    0.07126
 35 O    -0.00026   -0.03146   -0.32863
 36 O     0.00098    0.07039   -0.07677
 37 Pd   -0.00666    0.01607   -0.07328
 38 Pd   -0.00133   -0.02043   -0.00545
 39 O     0.00773   -0.00529    0.01194
 40 O    -0.00935    0.00169    0.00136
 41 O     0.00180    0.03226    0.00655
 42 O    -0.00330    0.01161   -0.02301
 43 Pd   -0.01308   -0.07547    0.04173
 44 Pd    0.00687    0.12606   -1.14467
 45 O    -0.10835   -0.37602    0.22592
 46 O     0.14351   -0.35775    0.26507
 47 O     0.00173    0.02698   -0.02206
 48 O    -0.00023    0.02257    0.92755
 49 Pd   -0.00078    0.01387   -0.19582
 50 Pd   -0.00022   -0.03780    0.34844
 51 O    -1.44830   -0.01338   -0.72718
 52 O     1.44825   -0.01341   -0.72722
 53 O     0.00046    0.01240   -1.20141
 54 O     0.00043    0.00765    1.07690
 55 Pd   -0.00104    0.01648    0.27338
 56 Pd   -0.00122   -0.03147    0.45406
 57 O    -1.18911    0.01443    0.08726
 58 O     1.18918    0.01496    0.08752
 59 O    -0.00136    0.03157   -0.36455
 60 O    -0.00198   -0.06769   -0.03913
 61 Pd    0.00081   -0.03762   -0.07530
 62 Pd    0.00249    0.00524    0.00052
 63 O    -0.01247    0.00985    0.00365
 64 O     0.00953    0.00559    0.00040
 65 O     0.01411   -0.00380    0.01630
 66 O     0.00154   -0.00762   -0.01647
 67 Pd    0.00260    0.01515    0.03016
 68 Pd   -0.00332    0.02201    0.07132
 69 O     0.01391    0.03303   -0.05614
 70 O     0.01455   -0.01527   -0.03803
 71 O     0.00472   -0.00679   -0.04484
 72 N     5.32592   -2.33138   -4.14795
 73 N    -5.31287    2.19186    4.48083
 74 O    -0.03874    0.04781    1.10705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      1.912707    3.934799   26.011340    ( 0.0000,  0.0000,  0.0000)
  73 N      2.789572    3.571468   25.318577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.220331    4.772340   22.968881    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:52  -2.37   +inf  -352.844817    4      1      
iter:   2  15:07:52  -3.20  -3.21  -352.994960    3      1      
iter:   3  15:12:55  -3.69  -2.43  -352.843937    2      1      
