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

User:   hao@node421.cluster
Date:   Fri Mar 18 08:02:02 2022
Arch:   x86_64
Pid:    11898
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: 93.02 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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.024081    2.303873   24.905853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224814    3.400032   24.731710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.404966    4.574783   24.576707    ( 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  08:08:21  +0.97   +inf  -608.206548    4      1      
iter:   2  08:13:19  -0.02  -0.97  -518.081257    38     1      
iter:   3  08:18:18  +0.90  -1.02  -1223.493876    37     1      
iter:   4  08:23:18  -0.02  -0.73  -506.472148    39     1      
iter:   5  08:28:18  +0.04  -1.16  -392.616369    34     1      
iter:   6  08:33:18  -0.68  -1.33  -373.524149    36     1      
iter:   7  08:38:17  -0.67  -1.35  -388.807668    36     1      
iter:   8  08:43:15  -1.02  -1.29  -380.779675    2      1      
iter:   9  08:48:15  -1.55  -1.33  -365.347334    35     1      
iter:  10  08:53:14  -1.39  -1.41  -377.328933    37     1      
iter:  11  08:58:14  -1.49  -1.37  -362.798282    4      1      
iter:  12  09:03:13  -1.77  -1.45  -362.896564    4      1      
iter:  13  09:08:11  -1.91  -1.48  -358.920404    35     1      
iter:  14  09:13:10  -1.71  -1.52  -356.967341    4      1      
iter:  15  09:18:08  -2.09  -1.64  -356.305943    4      1      
iter:  16  09:23:05  -2.15  -1.69  -356.875891    36     1      
iter:  17  09:28:03  -2.34  -1.73  -356.412501    4      1      
iter:  18  09:33:02  -2.12  -1.75  -354.827476    37     1      
iter:  19  09:38:00  -2.14  -2.10  -354.705787    3      1      
iter:  20  09:42:59  -2.46  -2.24  -354.631923    4      1      
iter:  21  09:47:57  -2.96  -2.31  -354.594391    4      1      
iter:  22  09:52:55  -3.16  -2.40  -354.571055    3      1      
iter:  23  09:57:53  -2.99  -2.41  -354.561565    4      1      
iter:  24  10:02:51  -3.18  -2.47  -354.495209    3      1      
iter:  25  10:07:49  -3.35  -2.67  -354.489391    3      1      
iter:  26  10:12:47  -3.46  -2.73  -354.499577    3      1      
iter:  27  10:17:46  -3.82  -2.77  -354.499372    3      1      
iter:  28  10:22:43  -3.80  -2.77  -354.486799    3      1      
iter:  29  10:27:40  -4.20  -2.96  -354.491887    3      1      
iter:  30  10:32:38  -4.25  -2.97  -354.485604    3      1      
iter:  31  10:37:36  -4.44  -3.08  -354.486005    2      1      
iter:  32  10:42:34  -4.58  -3.08  -354.487608    3      1      
iter:  33  10:47:32  -4.68  -3.13  -354.485304    3      1      
iter:  34  10:52:29  -4.63  -3.16  -354.485307    3      1      
iter:  35  10:57:28  -4.63  -3.35  -354.485329    2      1      
iter:  36  11:02:27  -4.90  -3.49  -354.486355    2      1      
iter:  37  11:07:25  -5.46  -3.55  -354.485107    2      1      
iter:  38  11:12:22  -5.56  -3.53  -354.487279    3      1      
iter:  39  11:17:19  -5.26  -3.57  -354.486158    3      1      
iter:  40  11:22:17  -5.78  -3.84  -354.486100    2      1      
iter:  41  11:27:15  -5.91  -3.92  -354.486042    2      1      
iter:  42  11:32:13  -6.09  -4.01  -354.486491    2      1      
iter:  43  11:37:10  -6.24  -4.31  -354.486383    2      1      
iter:  44  11:42:10  -6.57  -4.49  -354.486373    2      1      
iter:  45  11:47:09  -6.78  -4.53  -354.486501    2      1      
iter:  46  11:52:09  -6.99  -4.48  -354.486360    2      1      
iter:  47  11:57:09  -7.07  -4.61  -354.486379    2      1      
iter:  48  12:02:09  -7.24  -4.64  -354.486346    2      1      
iter:  49  12:07:08  -7.23  -4.64  -354.486348    2      1      
iter:  50  12:12:06  -7.35  -4.75  -354.486298    2      1      
iter:  51  12:16:55  -7.51  -4.84  -354.486349    2      1      

Converged after 51 iterations.

Dipole moment: (-53.561983, -53.525442, 0.180718) |e|*Ang

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

Kinetic:        +57.035273
Potential:     -258.490163
External:        +0.000000
XC:            -173.690758
Entropy (-ST):   -2.036681
Local:          +21.677640
--------------------------
Free energy:   -355.504689
Extrapolated:  -354.486349

Fermi level: -6.70564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77409    0.14772
  0   342     -6.75789    0.13950
  0   343     -6.73029    0.12474
  0   344     -6.67302    0.09315

  1   341     -6.71766    0.23556
  1   342     -6.69261    0.20777
  1   343     -6.68684    0.20140
  1   344     -6.67141    0.18456



Forces in eV/Ang:
  0 O    -0.00005   -0.02200    0.89538
  1 Pd    0.00002    0.00221   -0.14662
  2 Pd   -0.00000    0.03903    0.33691
  3 O    -1.44171   -0.00101   -0.72961
  4 O     1.44179   -0.00111   -0.72959
  5 O    -0.00018   -0.06479   -1.18402
  6 O     0.00034    0.00105    1.09682
  7 Pd   -0.00239   -0.02952    0.25468
  8 Pd   -0.00041    0.17610    0.71090
  9 O    -1.18826    0.00192    0.09308
 10 O     1.18841    0.00199    0.09485
 11 O     0.00384    0.04999   -0.37656
 12 O    -0.00230   -0.21199   -0.05361
 13 Pd   -0.00408    0.00171   -0.23094
 14 Pd    0.00200   -0.01894   -0.00586
 15 O    -0.00284    0.01050    0.02423
 16 O     0.00127    0.01035    0.00003
 17 O    -0.01704    0.04642   -0.04314
 18 O    -0.00855    0.00007    0.00571
 19 Pd    0.00627    0.00879    0.03996
 20 Ir    0.00317   -0.29483   -1.32295
 21 O    -0.23750    0.30204    0.30512
 22 O     0.26632    0.31593    0.32201
 23 O     0.00126    0.00663    0.01482
 24 O     0.00015    0.00016    0.87752
 25 Pd    0.00016   -0.02565   -0.15100
 26 Pd    0.00025   -0.00207    0.34692
 27 O    -1.44878    0.01589   -0.72942
 28 O     1.44905    0.01589   -0.72928
 29 O     0.00022    0.02662   -1.18960
 30 O    -0.00044   -0.00448    1.13388
 31 Pd    0.00099   -0.00586    0.23209
 32 Pd   -0.00390   -0.08383    0.46788
 33 O    -1.19959   -0.00583    0.07515
 34 O     1.19915   -0.00633    0.07357
 35 O    -0.00029   -0.03216   -0.35124
 36 O     0.00719    0.06930    0.22284
 37 Pd    0.00179    0.08709   -0.15242
 38 Pd   -0.00113   -0.02354    0.00271
 39 O     0.03520    0.00721    0.02296
 40 O    -0.03923    0.01067    0.01249
 41 O    -0.01291   -0.12483   -0.14940
 42 O    -0.00526    0.00604    0.01752
 43 Pd   -0.02122   -0.00352   -0.16122
 44 Pd   -0.02010    0.17310   -1.27383
 45 O    -0.36477    0.09120    0.76312
 46 O     0.39562    0.11931    0.80875
 47 O     0.00871    0.01994    0.06225
 48 O    -0.00036    0.01508    0.89528
 49 Pd    0.00012    0.03813   -0.14238
 50 Pd   -0.00035   -0.03808    0.34120
 51 O    -1.45071   -0.01400   -0.73225
 52 O     1.45074   -0.01388   -0.73224
 53 O     0.00112    0.00430   -1.21404
 54 O     0.00047    0.01013    1.08833
 55 Pd   -0.00100    0.01420    0.26445
 56 Pd   -0.00189    0.00360    0.51620
 57 O    -1.19673    0.01611    0.09039
 58 O     1.19690    0.01643    0.09039
 59 O    -0.00113    0.02838   -0.36311
 60 O    -0.00531    0.08804   -0.17671
 61 Pd    0.00920   -0.03214   -0.18940
 62 Pd    0.00176    0.00707   -0.00092
 63 O     0.01619    0.01009    0.01147
 64 O    -0.01988    0.00870    0.00726
 65 O     0.01210   -0.02183    0.00651
 66 O     0.00398    0.00956   -0.02668
 67 Pd   -0.01306   -0.04957   -0.11743
 68 Pd    0.00401    0.07433   -0.06994
 69 O    -0.13921   -0.32949    0.49695
 70 O     0.19207   -0.42697    0.50635
 71 O     0.00471   -0.00117    0.01278
 72 N    -0.07849   -1.36172    0.13017
 73 N     0.10937    1.52355    0.08543
 74 O     0.05580   -0.22822   -0.09078

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.020855    2.288704   24.911286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224958    3.423065   24.733631    ( 0.0000,  0.0000,  0.0000)
  74 O      3.404787    4.570897   24.572972    ( 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  12:46:50  -2.30   +inf  -355.609377    36     1      
iter:   2  12:51:49  -1.85  -2.05  -384.158964    3      1      
iter:   3  12:56:49  -2.34  -1.37  -355.128135    30     1      
iter:   4  13:01:49  -2.79  -2.19  -354.649760    3      1      
iter:   5  13:06:48  -3.25  -2.48  -354.559448    3      1      
iter:   6  13:11:46  -3.49  -2.59  -354.481359    4      1      
iter:   7  13:16:45  -3.82  -3.06  -354.526053    3      1      
iter:   8  13:21:43  -4.19  -2.65  -354.471778    3      1      
iter:   9  13:26:41  -4.29  -3.10  -354.460631    3      1      
iter:  10  13:31:40  -4.20  -3.26  -354.456094    3      1      
iter:  11  13:36:40  -4.21  -3.31  -354.448514    3      1      
iter:  12  13:41:39  -4.27  -3.43  -354.451018    3      1      
iter:  13  13:46:39  -4.42  -3.25  -354.453018    3      1      
iter:  14  13:51:37  -4.45  -3.17  -354.446416    3      1      
iter:  15  13:56:35  -4.77  -3.18  -354.444877    3      1      
iter:  16  14:01:34  -4.99  -3.46  -354.444788    2      1      
iter:  17  14:06:32  -5.33  -3.43  -354.444648    3      1      
iter:  18  14:11:30  -5.35  -3.66  -354.445581    2      1      
iter:  19  14:16:29  -5.43  -3.67  -354.446113    3      1      
iter:  20  14:21:27  -5.84  -3.76  -354.444881    3      1      
iter:  21  14:26:24  -5.94  -3.83  -354.445836    2      1      
iter:  22  14:31:23  -6.19  -4.00  -354.445181    2      1      
iter:  23  14:36:22  -6.58  -4.15  -354.445468    2      1      
iter:  24  14:41:20  -6.48  -4.21  -354.445431    3      1      
iter:  25  14:46:19  -6.57  -4.15  -354.445281    2      1      
iter:  26  14:51:16  -6.26  -4.06  -354.444980    3      1      
iter:  27  14:56:13  -6.40  -4.28  -354.445370    2      1      
iter:  28  15:01:12  -6.44  -4.44  -354.445177    2      1      
iter:  29  15:06:10  -6.65  -4.67  -354.445315    2      1      
iter:  30  15:11:08  -7.00  -4.52  -354.445296    2      1      
iter:  31  15:16:06  -7.48  -4.81  -354.445265    2      1      

Converged after 31 iterations.

Dipole moment: (-53.555103, -53.485265, 0.168648) |e|*Ang

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

Kinetic:        +53.814212
Potential:     -255.761752
External:        +0.000000
XC:            -173.153261
Entropy (-ST):   -2.036620
Local:          +21.673846
--------------------------
Free energy:   -355.463575
Extrapolated:  -354.445265

Fermi level: -6.71570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.78440    0.14785
  0   342     -6.76811    0.13958
  0   343     -6.74030    0.12471
  0   344     -6.68292    0.09306

  1   341     -6.72760    0.23543
  1   342     -6.70293    0.20805
  1   343     -6.69698    0.20148
  1   344     -6.68162    0.18472



Forces in eV/Ang:
  0 O    -0.00004   -0.02203    0.89844
  1 Pd    0.00001    0.00246   -0.14639
  2 Pd    0.00000    0.03899    0.33658
  3 O    -1.44175   -0.00095   -0.72939
  4 O     1.44184   -0.00105   -0.72936
  5 O    -0.00018   -0.06479   -1.18515
  6 O     0.00032    0.00105    1.09874
  7 Pd   -0.00238   -0.02942    0.25602
  8 Pd   -0.00040    0.17601    0.71208
  9 O    -1.18862    0.00195    0.09255
 10 O     1.18876    0.00202    0.09432
 11 O     0.00386    0.04994   -0.37717
 12 O    -0.00231   -0.21255   -0.05481
 13 Pd   -0.00400    0.00102   -0.23181
 14 Pd    0.00199   -0.01875   -0.00746
 15 O    -0.00282    0.01043    0.02314
 16 O     0.00122    0.01026   -0.00103
 17 O    -0.01665    0.04527   -0.03734
 18 O    -0.00861   -0.00010    0.00568
 19 Pd    0.00613    0.01190    0.04198
 20 Ir    0.00138   -0.29142   -1.30290
 21 O    -0.23727    0.30198    0.30113
 22 O     0.26619    0.31561    0.31814
 23 O     0.00055    0.00543   -0.00075
 24 O     0.00015    0.00013    0.88046
 25 Pd    0.00016   -0.02586   -0.15077
 26 Pd    0.00026   -0.00217    0.34657
 27 O    -1.44884    0.01584   -0.72918
 28 O     1.44910    0.01584   -0.72904
 29 O     0.00022    0.02672   -1.19015
 30 O    -0.00044   -0.00462    1.13623
 31 Pd    0.00099   -0.00596    0.23341
 32 Pd   -0.00390   -0.08427    0.46773
 33 O    -1.19994   -0.00582    0.07471
 34 O     1.19950   -0.00632    0.07313
 35 O    -0.00028   -0.03239   -0.35211
 36 O     0.00713    0.06758    0.22377
 37 Pd    0.00180    0.09046   -0.15320
 38 Pd   -0.00113   -0.02345    0.00170
 39 O     0.03522    0.00731    0.02232
 40 O    -0.03926    0.01077    0.01177
 41 O    -0.01260   -0.12569   -0.15682
 42 O    -0.00527    0.00652    0.01628
 43 Pd   -0.02002   -0.01032   -0.16194
 44 Pd   -0.02138    0.17348   -1.28434
 45 O    -0.36434    0.09365    0.76172
 46 O     0.39560    0.12083    0.80538
 47 O     0.00761    0.02202    0.06280
 48 O    -0.00035    0.01512    0.89823
 49 Pd    0.00012    0.03809   -0.14221
 50 Pd   -0.00035   -0.03792    0.34082
 51 O    -1.45074   -0.01404   -0.73214
 52 O     1.45076   -0.01391   -0.73214
 53 O     0.00113    0.00426   -1.21478
 54 O     0.00047    0.01027    1.09070
 55 Pd   -0.00100    0.01420    0.26574
 56 Pd   -0.00189    0.00401    0.51663
 57 O    -1.19710    0.01606    0.09000
 58 O     1.19726    0.01639    0.08999
 59 O    -0.00113    0.02867   -0.36381
 60 O    -0.00531    0.09023   -0.17690
 61 Pd    0.00919   -0.03432   -0.18943
 62 Pd    0.00179    0.00674   -0.00199
 63 O     0.01663    0.01003    0.01099
 64 O    -0.02030    0.00867    0.00679
 65 O     0.01178   -0.02220    0.00794
 66 O     0.00389    0.00918   -0.02798
 67 Pd   -0.01306   -0.04647   -0.12041
 68 Pd    0.00394    0.07929   -0.06919
 69 O    -0.13854   -0.33220    0.49323
 70 O     0.19135   -0.42963    0.50258
 71 O     0.00482   -0.00345    0.00730
 72 N     0.55851    2.40891   -0.46392
 73 N    -0.81925   -3.95664    0.84375
 74 O     0.30939    1.53959   -0.28733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.023897    2.295563   24.908869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220937    3.407588   24.738786    ( 0.0000,  0.0000,  0.0000)
  74 O      3.406913    4.578655   24.571191    ( 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  15:48:35  -2.63   +inf  -354.636192    4      1      
iter:   2  15:53:33  -3.01  -2.65  -355.321691    4      1      
iter:   3  15:58:31  -3.30  -2.11  -354.758258    3      1      
iter:   4  16:03:29  -3.53  -2.33  -354.566871    4      1      
iter:   5  16:08:27  -3.64  -2.83  -354.509986    3      1      
iter:   6  16:13:25  -3.78  -3.15  -354.504552    3      1      
iter:   7  16:18:23  -4.29  -3.11  -354.503109    3      1      
iter:   8  16:23:21  -4.83  -3.39  -354.502061    3      1      
iter:   9  16:28:18  -4.96  -3.40  -354.500784    3      1      
iter:  10  16:33:17  -4.60  -3.27  -354.503492    3      1      
iter:  11  16:38:15  -4.36  -3.32  -354.496955    3      1      
iter:  12  16:43:13  -4.46  -3.67  -354.498271    3      1      
iter:  13  16:48:11  -4.86  -3.73  -354.497290    2      1      
iter:  14  16:53:07  -5.35  -3.90  -354.497760    2      1      
iter:  15  16:58:05  -5.86  -3.89  -354.497407    2      1      
iter:  16  17:03:03  -6.35  -4.20  -354.497493    2      1      
iter:  17  17:08:01  -6.26  -4.25  -354.496869    3      1      
iter:  18  17:12:58  -6.57  -4.13  -354.497546    3      1      
iter:  19  17:17:56  -6.51  -4.10  -354.497195    2      1      
iter:  20  17:22:53  -6.72  -4.47  -354.497187    2      1      
iter:  21  17:27:51  -6.90  -4.69  -354.497244    2      1      
iter:  22  17:32:49  -7.11  -4.69  -354.497123    2      1      
iter:  23  17:37:47  -7.42  -4.55  -354.497102    2      1      

Converged after 23 iterations.

Dipole moment: (-53.561690, -53.519259, 0.180142) |e|*Ang

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

Kinetic:        +54.319718
Potential:     -256.210130
External:        +0.000000
XC:            -173.257869
Entropy (-ST):   -2.036872
Local:          +21.669616
--------------------------
Free energy:   -355.515538
Extrapolated:  -354.497102

Fermi level: -6.70626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77470    0.14772
  0   342     -6.75859    0.13954
  0   343     -6.73090    0.12473
  0   344     -6.67363    0.09314

  1   341     -6.71814    0.23541
  1   342     -6.69321    0.20774
  1   343     -6.68735    0.20128
  1   344     -6.67215    0.18469



Forces in eV/Ang:
  0 O    -0.00005   -0.02209    0.89575
  1 Pd    0.00001    0.00239   -0.14636
  2 Pd   -0.00000    0.03888    0.33784
  3 O    -1.44168   -0.00095   -0.72894
  4 O     1.44177   -0.00105   -0.72892
  5 O    -0.00018   -0.06480   -1.18372
  6 O     0.00034    0.00092    1.09472
  7 Pd   -0.00239   -0.02935    0.25448
  8 Pd   -0.00041    0.17591    0.71133
  9 O    -1.18800    0.00202    0.09289
 10 O     1.18815    0.00210    0.09467
 11 O     0.00379    0.04985   -0.37671
 12 O    -0.00230   -0.21215   -0.05413
 13 Pd   -0.00406    0.00137   -0.23293
 14 Pd    0.00201   -0.01904   -0.00796
 15 O    -0.00275    0.01056    0.02355
 16 O     0.00116    0.01043   -0.00065
 17 O    -0.01722    0.04576   -0.04346
 18 O    -0.00826   -0.00004    0.00557
 19 Pd    0.00615    0.01033    0.04183
 20 Ir    0.00320   -0.29211   -1.31454
 21 O    -0.23649    0.30372    0.30501
 22 O     0.26528    0.31766    0.32189
 23 O     0.00146    0.00714    0.01724
 24 O     0.00015    0.00012    0.87774
 25 Pd    0.00016   -0.02590   -0.15077
 26 Pd    0.00025   -0.00219    0.34778
 27 O    -1.44874    0.01574   -0.72881
 28 O     1.44901    0.01574   -0.72867
 29 O     0.00021    0.02661   -1.18896
 30 O    -0.00044   -0.00466    1.13232
 31 Pd    0.00099   -0.00611    0.23187
 32 Pd   -0.00389   -0.08405    0.46792
 33 O    -1.19929   -0.00601    0.07502
 34 O     1.19885   -0.00651    0.07344
 35 O    -0.00029   -0.03233   -0.35127
 36 O     0.00719    0.06880    0.22307
 37 Pd    0.00178    0.08778   -0.15460
 38 Pd   -0.00115   -0.02367    0.00067
 39 O     0.03538    0.00714    0.02220
 40 O    -0.03941    0.01060    0.01172
 41 O    -0.01289   -0.12444   -0.15429
 42 O    -0.00531    0.00589    0.01738
 43 Pd   -0.02101   -0.00550   -0.15798
 44 Pd   -0.02045    0.17018   -1.27302
 45 O    -0.36436    0.08860    0.76277
 46 O     0.39521    0.11662    0.80920
 47 O     0.00874    0.02020    0.06477
 48 O    -0.00035    0.01520    0.89556
 49 Pd    0.00012    0.03820   -0.14221
 50 Pd   -0.00035   -0.03781    0.34209
 51 O    -1.45064   -0.01393   -0.73169
 52 O     1.45066   -0.01380   -0.73168
 53 O     0.00112    0.00433   -1.21350
 54 O     0.00048    0.01046    1.08652
 55 Pd   -0.00100    0.01429    0.26429
 56 Pd   -0.00189    0.00398    0.51624
 57 O    -1.19638    0.01618    0.09031
 58 O     1.19655    0.01651    0.09031
 59 O    -0.00109    0.02868   -0.36321
 60 O    -0.00530    0.08885   -0.17669
 61 Pd    0.00925   -0.03237   -0.19117
 62 Pd    0.00174    0.00731   -0.00282
 63 O     0.01655    0.01011    0.01101
 64 O    -0.02025    0.00870    0.00680
 65 O     0.01218   -0.02217    0.00412
 66 O     0.00369    0.00982   -0.02702
 67 Pd   -0.01312   -0.04921   -0.11577
 68 Pd    0.00409    0.07630   -0.06747
 69 O    -0.13755   -0.32896    0.50097
 70 O     0.19066   -0.42635    0.51030
 71 O     0.00460   -0.00189    0.01510
 72 N     0.16012    0.23215   -0.09718
 73 N    -0.11692    0.01076    0.22852
 74 O    -0.00177   -0.24297   -0.02299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.026115    2.295386   24.907582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220035    3.413527   24.741807    ( 0.0000,  0.0000,  0.0000)
  74 O      3.406640    4.572512   24.571228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:44:00  -3.32   +inf  -354.617946    4      1      
iter:   2  18:48:58  -2.83  -2.55  -358.058238    4      1      
iter:   3  18:53:57  -3.18  -1.80  -354.587160    4      1      
iter:   4  18:58:56  -3.62  -2.53  -354.508440    4      1      
iter:   5  19:03:54  -4.43  -3.22  -354.499169    3      1      
iter:   6  19:08:51  -4.40  -3.30  -354.497017    3      1      
iter:   7  19:13:49  -5.10  -3.38  -354.495939    3      1      
iter:   8  19:18:47  -4.90  -3.57  -354.494925    3      1      
iter:   9  19:23:45  -5.38  -4.04  -354.494031    3      1      
iter:  10  19:28:42  -5.59  -3.72  -354.495392    2      1      
iter:  11  19:33:40  -5.59  -3.83  -354.493971    3      1      
iter:  12  19:38:37  -5.10  -3.77  -354.494139    3      1      
iter:  13  19:43:35  -5.26  -3.66  -354.494327    3      1      
iter:  14  19:48:33  -5.78  -4.08  -354.494119    2      1      
iter:  15  19:53:31  -6.41  -4.39  -354.494009    2      1      
iter:  16  19:58:30  -6.70  -4.47  -354.494135    2      1      
iter:  17  20:03:29  -6.73  -4.41  -354.493830    2      1      
iter:  18  20:08:27  -6.97  -4.66  -354.493900    2      1      
iter:  19  20:13:27  -7.56  -4.60  -354.493989    2      1      

Converged after 19 iterations.

Dipole moment: (-53.559787, -53.505628, 0.175802) |e|*Ang

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

Kinetic:        +54.820008
Potential:     -256.594541
External:        +0.000000
XC:            -173.387541
Entropy (-ST):   -2.036557
Local:          +21.686364
--------------------------
Free energy:   -355.512267
Extrapolated:  -354.493989

Fermi level: -6.70931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77792    0.14780
  0   342     -6.76158    0.13951
  0   343     -6.73390    0.12470
  0   344     -6.67656    0.09308

  1   341     -6.72131    0.23554
  1   342     -6.69646    0.20796
  1   343     -6.69063    0.20153
  1   344     -6.67511    0.18459



Forces in eV/Ang:
  0 O    -0.00004   -0.02201    0.89614
  1 Pd    0.00001    0.00214   -0.14645
  2 Pd   -0.00000    0.03905    0.33754
  3 O    -1.44120   -0.00115   -0.72954
  4 O     1.44129   -0.00125   -0.72952
  5 O    -0.00018   -0.06478   -1.18445
  6 O     0.00033    0.00112    1.09896
  7 Pd   -0.00239   -0.02963    0.25570
  8 Pd   -0.00041    0.17612    0.71239
  9 O    -1.18762    0.00171    0.09326
 10 O     1.18777    0.00179    0.09503
 11 O     0.00386    0.05002   -0.37604
 12 O    -0.00231   -0.21226   -0.05350
 13 Pd   -0.00403    0.00131   -0.23075
 14 Pd    0.00196   -0.01883   -0.00537
 15 O    -0.00273    0.01034    0.02407
 16 O     0.00114    0.01018   -0.00014
 17 O    -0.01678    0.04565   -0.03872
 18 O    -0.00864    0.00004    0.00565
 19 Pd    0.00622    0.01007    0.04089
 20 Ir    0.00260   -0.29204   -1.31729
 21 O    -0.23782    0.30204    0.30426
 22 O     0.26662    0.31578    0.32091
 23 O     0.00104    0.00648    0.00750
 24 O     0.00015    0.00022    0.87838
 25 Pd    0.00016   -0.02542   -0.15079
 26 Pd    0.00026   -0.00200    0.34765
 27 O    -1.44830    0.01610   -0.72931
 28 O     1.44857    0.01610   -0.72917
 29 O     0.00022    0.02668   -1.18975
 30 O    -0.00044   -0.00440    1.13568
 31 Pd    0.00099   -0.00569    0.23303
 32 Pd   -0.00389   -0.08383    0.46845
 33 O    -1.19898   -0.00550    0.07535
 34 O     1.19854   -0.00600    0.07376
 35 O    -0.00028   -0.03212   -0.35086
 36 O     0.00715    0.06866    0.22430
 37 Pd    0.00179    0.08862   -0.15217
 38 Pd   -0.00113   -0.02325    0.00337
 39 O     0.03539    0.00742    0.02294
 40 O    -0.03942    0.01087    0.01240
 41 O    -0.01282   -0.12490   -0.15321
 42 O    -0.00526    0.00665    0.01699
 43 Pd   -0.02065   -0.00600   -0.16176
 44 Pd   -0.02101    0.17431   -1.29223
 45 O    -0.36529    0.09233    0.76339
 46 O     0.39611    0.12024    0.80851
 47 O     0.00838    0.02164    0.06160
 48 O    -0.00035    0.01502    0.89611
 49 Pd    0.00012    0.03797   -0.14213
 50 Pd   -0.00035   -0.03816    0.34190
 51 O    -1.45026   -0.01409   -0.73210
 52 O     1.45028   -0.01396   -0.73209
 53 O     0.00112    0.00426   -1.21436
 54 O     0.00047    0.00997    1.09025
 55 Pd   -0.00101    0.01415    0.26539
 56 Pd   -0.00189    0.00351    0.51708
 57 O    -1.19618    0.01599    0.09057
 58 O     1.19635    0.01631    0.09056
 59 O    -0.00114    0.02831   -0.36254
 60 O    -0.00532    0.08881   -0.17617
 61 Pd    0.00921   -0.03305   -0.18865
 62 Pd    0.00180    0.00665   -0.00020
 63 O     0.01669    0.01003    0.01149
 64 O    -0.02037    0.00865    0.00727
 65 O     0.01201   -0.02224    0.00750
 66 O     0.00404    0.00892   -0.02725
 67 Pd   -0.01290   -0.04894   -0.11856
 68 Pd    0.00393    0.07627   -0.07130
 69 O    -0.13926   -0.33129    0.49729
 70 O     0.19209   -0.42869    0.50633
 71 O     0.00474   -0.00307    0.01059
 72 N     0.21283    0.72632   -0.13992
 73 N    -0.29105   -1.26107    0.31024
 74 O     0.12745    0.59307   -0.11064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029216    2.302639   24.904989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217105    3.400908   24.745506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.408009    4.577145   24.570670    ( 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  21:19:59  -2.82   +inf  -354.595156    4      1      
iter:   2  21:24:56  -3.14  -2.68  -355.173202    4      1      
iter:   3  21:29:53  -3.39  -2.15  -354.719263    3      1      
iter:   4  21:34:51  -3.66  -2.35  -354.531746    3      1      
iter:   5  21:39:48  -3.88  -3.00  -354.495677    3      1      
iter:   6  21:44:45  -3.78  -3.22  -354.491336    3      1      
iter:   7  21:49:43  -4.45  -3.13  -354.490326    3      1      
iter:   8  21:54:41  -4.88  -3.37  -354.488554    3      1      
iter:   9  21:59:39  -5.16  -3.55  -354.488082    3      1      
iter:  10  22:04:37  -4.71  -3.39  -354.491885    3      1      
iter:  11  22:09:36  -4.62  -3.34  -354.485325    3      1      
iter:  12  22:14:34  -4.64  -3.73  -354.487210    3      1      
iter:  13  22:19:32  -5.01  -3.60  -354.485744    2      1      
iter:  14  22:24:30  -5.30  -3.84  -354.486072    2      1      
iter:  15  22:29:28  -5.55  -4.02  -354.486078    2      1      
iter:  16  22:34:27  -6.11  -4.04  -354.485904    2      1      
iter:  17  22:39:23  -5.94  -4.25  -354.485301    2      1      
iter:  18  22:44:20  -6.58  -4.12  -354.485952    2      1      
iter:  19  22:49:17  -6.56  -4.23  -354.485551    2      1      
iter:  20  22:54:14  -6.85  -4.02  -354.485542    2      1      
iter:  21  22:59:11  -6.93  -4.53  -354.485676    2      1      
iter:  22  23:04:09  -7.01  -4.68  -354.485533    2      1      
iter:  23  23:09:07  -7.33  -4.59  -354.485546    2      1      
iter:  24  23:14:04  -6.91  -4.73  -354.485822    2      1      
iter:  25  23:19:01  -7.30  -4.60  -354.485632    2      1      
iter:  26  23:23:58  -7.79  -5.23  -354.485648    2      1      

Converged after 26 iterations.

Dipole moment: (-53.564816, -53.532172, 0.186302) |e|*Ang

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

Kinetic:        +56.060979
Potential:     -257.594545
External:        +0.000000
XC:            -173.608766
Entropy (-ST):   -2.036658
Local:          +21.675013
--------------------------
Free energy:   -355.503978
Extrapolated:  -354.485648

Fermi level: -6.70107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.76944    0.14768
  0   342     -6.75331    0.13949
  0   343     -6.72577    0.12476
  0   344     -6.66854    0.09319

  1   341     -6.71311    0.23558
  1   342     -6.68797    0.20768
  1   343     -6.68222    0.20134
  1   344     -6.66683    0.18454



Forces in eV/Ang:
  0 O    -0.00005   -0.02204    0.89592
  1 Pd    0.00002    0.00229   -0.14659
  2 Pd   -0.00000    0.03900    0.33768
  3 O    -1.44159   -0.00099   -0.72896
  4 O     1.44168   -0.00109   -0.72894
  5 O    -0.00018   -0.06481   -1.18386
  6 O     0.00034    0.00105    1.09460
  7 Pd   -0.00239   -0.02943    0.25427
  8 Pd   -0.00041    0.17611    0.71091
  9 O    -1.18793    0.00194    0.09281
 10 O     1.18808    0.00201    0.09459
 11 O     0.00382    0.05000   -0.37659
 12 O    -0.00231   -0.21184   -0.05391
 13 Pd   -0.00407    0.00177   -0.23174
 14 Pd    0.00199   -0.01897   -0.00685
 15 O    -0.00265    0.01047    0.02376
 16 O     0.00107    0.01034   -0.00043
 17 O    -0.01724    0.04609   -0.04340
 18 O    -0.00836    0.00006    0.00530
 19 Pd    0.00623    0.00852    0.04002
 20 Ir    0.00412   -0.29281   -1.32369
 21 O    -0.23663    0.30290    0.30511
 22 O     0.26542    0.31688    0.32209
 23 O     0.00173    0.00687    0.01806
 24 O     0.00015    0.00013    0.87804
 25 Pd    0.00016   -0.02564   -0.15096
 26 Pd    0.00025   -0.00213    0.34764
 27 O    -1.44868    0.01587   -0.72877
 28 O     1.44894    0.01587   -0.72863
 29 O     0.00022    0.02658   -1.18946
 30 O    -0.00044   -0.00460    1.13176
 31 Pd    0.00099   -0.00593    0.23167
 32 Pd   -0.00389   -0.08385    0.46803
 33 O    -1.19924   -0.00584    0.07486
 34 O     1.19880   -0.00634    0.07328
 35 O    -0.00029   -0.03222   -0.35119
 36 O     0.00717    0.06927    0.22244
 37 Pd    0.00176    0.08654   -0.15322
 38 Pd   -0.00112   -0.02358    0.00166
 39 O     0.03544    0.00728    0.02252
 40 O    -0.03946    0.01072    0.01204
 41 O    -0.01294   -0.12411   -0.14815
 42 O    -0.00528    0.00598    0.01736
 43 Pd   -0.02177   -0.00238   -0.15996
 44 Pd   -0.01992    0.17029   -1.27223
 45 O    -0.36453    0.08903    0.76235
 46 O     0.39513    0.11753    0.80915
 47 O     0.00901    0.01997    0.06148
 48 O    -0.00035    0.01515    0.89578
 49 Pd    0.00012    0.03804   -0.14235
 50 Pd   -0.00035   -0.03798    0.34192
 51 O    -1.45061   -0.01403   -0.73163
 52 O     1.45063   -0.01390   -0.73162
 53 O     0.00112    0.00436   -1.21385
 54 O     0.00048    0.01025    1.08625
 55 Pd   -0.00100    0.01419    0.26413
 56 Pd   -0.00189    0.00363    0.51611
 57 O    -1.19636    0.01609    0.09009
 58 O     1.19653    0.01642    0.09009
 59 O    -0.00112    0.02842   -0.36309
 60 O    -0.00530    0.08800   -0.17694
 61 Pd    0.00924   -0.03170   -0.19010
 62 Pd    0.00177    0.00716   -0.00183
 63 O     0.01648    0.01006    0.01132
 64 O    -0.02017    0.00865    0.00710
 65 O     0.01213   -0.02201    0.00615
 66 O     0.00382    0.00970   -0.02692
 67 Pd   -0.01295   -0.05031   -0.11604
 68 Pd    0.00404    0.07395   -0.06987
 69 O    -0.13851   -0.32905    0.49731
 70 O     0.19144   -0.42646    0.50660
 71 O     0.00468   -0.00104    0.01362
 72 N    -0.18602   -1.58343    0.26137
 73 N     0.33723    2.15433   -0.17657
 74 O    -0.08629   -0.60287    0.07461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027403    2.293552   24.909201    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217075    3.413082   24.747222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.407854    4.577087   24.568327    ( 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  23:44:27  -2.83   +inf  -354.898824    4      1      
iter:   2  23:49:25  -2.28  -2.26  -366.718059    3      1      
iter:   3  23:54:22  -2.75  -1.57  -354.727672    4      1      
iter:   4  23:59:18  -3.31  -2.47  -354.539013    3      1      
iter:   5  00:04:15  -3.79  -2.96  -354.517303    3      1      
iter:   6  00:09:11  -3.98  -3.02  -354.514222    3      1      
iter:   7  00:14:08  -4.47  -3.08  -354.521847    3      1      
iter:   8  00:19:05  -4.99  -2.94  -354.507209    3      1      
iter:   9  00:24:01  -4.74  -3.36  -354.500769    3      1      
iter:  10  00:28:58  -4.73  -3.47  -354.502254    3      1      
iter:  11  00:33:55  -4.77  -3.42  -354.497992    3      1      
iter:  12  00:38:54  -4.69  -3.82  -354.498771    3      1      
iter:  13  00:43:51  -4.91  -3.54  -354.496800    3      1      
iter:  14  00:48:49  -4.96  -3.86  -354.496306    3      1      
iter:  15  00:53:47  -5.61  -3.74  -354.496428    2      1      
iter:  16  00:58:45  -5.65  -3.83  -354.498106    2      1      
iter:  17  01:03:42  -5.84  -3.64  -354.496316    3      1      
iter:  18  01:08:40  -5.80  -3.82  -354.497167    2      1      
iter:  19  01:13:38  -6.17  -4.16  -354.496642    2      1      
iter:  20  01:18:35  -6.28  -4.23  -354.496938    2      1      
iter:  21  01:23:31  -6.53  -4.42  -354.496957    2      1      
iter:  22  01:28:27  -6.64  -4.40  -354.496965    3      1      
iter:  23  01:33:25  -6.94  -4.32  -354.496526    2      1      
iter:  24  01:38:23  -6.84  -3.97  -354.496797    3      1      
iter:  25  01:43:21  -6.67  -4.71  -354.496605    2      1      
iter:  26  01:48:19  -7.28  -4.65  -354.496757    2      1      
iter:  27  01:53:18  -7.43  -4.83  -354.496731    2      1      

Converged after 27 iterations.

Dipole moment: (-53.561275, -53.513001, 0.181425) |e|*Ang

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

Kinetic:        +54.241998
Potential:     -256.169529
External:        +0.000000
XC:            -173.225814
Entropy (-ST):   -2.036693
Local:          +21.674960
--------------------------
Free energy:   -355.515078
Extrapolated:  -354.496731

Fermi level: -6.70537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77382    0.14772
  0   342     -6.75762    0.13949
  0   343     -6.73007    0.12476
  0   344     -6.67288    0.09322

  1   341     -6.71744    0.23561
  1   342     -6.69239    0.20782
  1   343     -6.68652    0.20133
  1   344     -6.67111    0.18452



Forces in eV/Ang:
  0 O    -0.00005   -0.02204    0.89748
  1 Pd    0.00001    0.00204   -0.14625
  2 Pd   -0.00000    0.03898    0.33845
  3 O    -1.44205   -0.00123   -0.72875
  4 O     1.44214   -0.00133   -0.72873
  5 O    -0.00018   -0.06481   -1.18424
  6 O     0.00033    0.00104    1.09443
  7 Pd   -0.00239   -0.02978    0.25440
  8 Pd   -0.00041    0.17605    0.71121
  9 O    -1.18811    0.00161    0.09283
 10 O     1.18826    0.00168    0.09461
 11 O     0.00383    0.04996   -0.37653
 12 O    -0.00233   -0.21212   -0.05372
 13 Pd   -0.00406    0.00130   -0.23150
 14 Pd    0.00200   -0.01889   -0.00679
 15 O    -0.00262    0.01023    0.02374
 16 O     0.00102    0.01009   -0.00046
 17 O    -0.01718    0.04579   -0.03915
 18 O    -0.00841    0.00009    0.00626
 19 Pd    0.00617    0.00930    0.03629
 20 Ir    0.00328   -0.29072   -1.31593
 21 O    -0.23650    0.30150    0.29858
 22 O     0.26533    0.31530    0.31572
 23 O     0.00127    0.00486    0.00702
 24 O     0.00015    0.00027    0.87969
 25 Pd    0.00016   -0.02543   -0.15062
 26 Pd    0.00026   -0.00184    0.34860
 27 O    -1.44913    0.01610   -0.72856
 28 O     1.44940    0.01610   -0.72842
 29 O     0.00022    0.02668   -1.18963
 30 O    -0.00044   -0.00428    1.13104
 31 Pd    0.00099   -0.00561    0.23178
 32 Pd   -0.00389   -0.08359    0.46770
 33 O    -1.19941   -0.00552    0.07493
 34 O     1.19897   -0.00602    0.07334
 35 O    -0.00029   -0.03197   -0.35125
 36 O     0.00714    0.06904    0.22346
 37 Pd    0.00175    0.08842   -0.15281
 38 Pd   -0.00111   -0.02319    0.00191
 39 O     0.03547    0.00750    0.02261
 40 O    -0.03949    0.01094    0.01211
 41 O    -0.01293   -0.12402   -0.15298
 42 O    -0.00524    0.00608    0.01759
 43 Pd   -0.02127   -0.00543   -0.16552
 44 Pd   -0.02029    0.17114   -1.27911
 45 O    -0.36363    0.09154    0.75545
 46 O     0.39466    0.11949    0.80108
 47 O     0.00814    0.02237    0.06002
 48 O    -0.00035    0.01501    0.89744
 49 Pd    0.00012    0.03808   -0.14189
 50 Pd   -0.00035   -0.03825    0.34288
 51 O    -1.45112   -0.01401   -0.73128
 52 O     1.45114   -0.01389   -0.73127
 53 O     0.00113    0.00427   -1.21408
 54 O     0.00047    0.00995    1.08551
 55 Pd   -0.00100    0.01422    0.26412
 56 Pd   -0.00189    0.00337    0.51614
 57 O    -1.19660    0.01611    0.09014
 58 O     1.19677    0.01644    0.09013
 59 O    -0.00111    0.02820   -0.36313
 60 O    -0.00530    0.08849   -0.17630
 61 Pd    0.00923   -0.03279   -0.18963
 62 Pd    0.00177    0.00667   -0.00175
 63 O     0.01651    0.01006    0.01139
 64 O    -0.02021    0.00867    0.00717
 65 O     0.01222   -0.02286    0.00575
 66 O     0.00380    0.00948   -0.02659
 67 Pd   -0.01296   -0.04842   -0.12147
 68 Pd    0.00395    0.07594   -0.07492
 69 O    -0.13863   -0.33013    0.49328
 70 O     0.19152   -0.42752    0.50253
 71 O     0.00478   -0.00222    0.00867
 72 N     0.19373    0.78961   -0.12000
 73 N    -0.13569   -0.87880    0.14715
 74 O     0.00901    0.10438   -0.00580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.029136    2.296458   24.908192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216508    3.410678   24.748525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.407896    4.576238   24.568608    ( 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  02:10:40  -3.93   +inf  -354.578843    4      1      
iter:   2  02:15:39  -3.00  -2.65  -357.230882    4      1      
iter:   3  02:20:38  -3.37  -1.85  -354.535255    3      1      
iter:   4  02:25:35  -3.91  -2.72  -354.507127    3      1      
iter:   5  02:30:32  -4.81  -3.45  -354.502298    3      1      
iter:   6  02:35:28  -4.92  -3.44  -354.500368    2      1      
iter:   7  02:40:26  -5.35  -3.87  -354.500527    3      1      
iter:   8  02:45:23  -5.33  -3.71  -354.500087    3      1      
iter:   9  02:50:21  -5.57  -4.20  -354.499610    3      1      
iter:  10  02:55:18  -5.73  -3.93  -354.500145    2      1      
iter:  11  03:00:14  -6.04  -4.28  -354.499586    3      1      
iter:  12  03:05:12  -5.79  -4.21  -354.499967    3      1      
iter:  13  03:10:11  -6.00  -4.27  -354.499726    2      1      
iter:  14  03:15:09  -6.29  -4.10  -354.499794    2      1      
iter:  15  03:20:06  -6.76  -4.48  -354.499749    2      1      
iter:  16  03:25:04  -6.74  -4.58  -354.499922    2      1      
iter:  17  03:30:01  -6.77  -4.42  -354.499662    2      1      
iter:  18  03:34:58  -7.12  -4.72  -354.499798    2      1      
iter:  19  03:39:56  -7.52  -4.62  -354.499722    2      1      

Converged after 19 iterations.

Dipole moment: (-53.562259, -53.516245, 0.181824) |e|*Ang

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

Kinetic:        +54.771657
Potential:     -256.570499
External:        +0.000000
XC:            -173.357411
Entropy (-ST):   -2.036664
Local:          +21.674864
--------------------------
Free energy:   -355.518054
Extrapolated:  -354.499722

Fermi level: -6.70528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77355    0.14763
  0   342     -6.75744    0.13945
  0   343     -6.73006    0.12481
  0   344     -6.67308    0.09337

  1   341     -6.71754    0.23583
  1   342     -6.69222    0.20773
  1   343     -6.68635    0.20125
  1   344     -6.67083    0.18431



Forces in eV/Ang:
  0 O    -0.00005   -0.02204    0.89657
  1 Pd    0.00002    0.00205   -0.14755
  2 Pd   -0.00000    0.03894    0.33734
  3 O    -1.44214   -0.00117   -0.72937
  4 O     1.44222   -0.00128   -0.72935
  5 O    -0.00017   -0.06479   -1.18370
  6 O     0.00034    0.00101    1.09063
  7 Pd   -0.00239   -0.02968    0.25224
  8 Pd   -0.00041    0.17601    0.70956
  9 O    -1.18787    0.00171    0.09242
 10 O     1.18802    0.00179    0.09421
 11 O     0.00383    0.04994   -0.37693
 12 O    -0.00234   -0.21217   -0.05389
 13 Pd   -0.00406    0.00119   -0.23259
 14 Pd    0.00201   -0.01900   -0.00701
 15 O    -0.00270    0.01024    0.02338
 16 O     0.00110    0.01011   -0.00086
 17 O    -0.01719    0.04612   -0.04343
 18 O    -0.00834   -0.00005    0.00666
 19 Pd    0.00619    0.01012    0.03957
 20 Ir    0.00367   -0.29290   -1.32556
 21 O    -0.23624    0.30260    0.30377
 22 O     0.26500    0.31654    0.32077
 23 O     0.00139    0.00548    0.00836
 24 O     0.00015    0.00022    0.87881
 25 Pd    0.00016   -0.02545   -0.15192
 26 Pd    0.00025   -0.00191    0.34743
 27 O    -1.44920    0.01602   -0.72920
 28 O     1.44947    0.01602   -0.72906
 29 O     0.00022    0.02658   -1.18923
 30 O    -0.00044   -0.00438    1.12722
 31 Pd    0.00099   -0.00573    0.22963
 32 Pd   -0.00389   -0.08360    0.46605
 33 O    -1.19914   -0.00564    0.07451
 34 O     1.19870   -0.00614    0.07292
 35 O    -0.00030   -0.03202   -0.35150
 36 O     0.00714    0.06993    0.22279
 37 Pd    0.00174    0.08803   -0.15428
 38 Pd   -0.00112   -0.02332    0.00165
 39 O     0.03545    0.00755    0.02194
 40 O    -0.03946    0.01099    0.01148
 41 O    -0.01296   -0.12381   -0.15523
 42 O    -0.00523    0.00615    0.01823
 43 Pd   -0.02138   -0.00529   -0.16359
 44 Pd   -0.02053    0.17180   -1.28697
 45 O    -0.36395    0.09008    0.76062
 46 O     0.39476    0.11832    0.80672
 47 O     0.00877    0.02112    0.05908
 48 O    -0.00035    0.01506    0.89658
 49 Pd    0.00012    0.03809   -0.14322
 50 Pd   -0.00035   -0.03816    0.34171
 51 O    -1.45120   -0.01399   -0.73193
 52 O     1.45122   -0.01387   -0.73193
 53 O     0.00112    0.00433   -1.21373
 54 O     0.00047    0.01007    1.08164
 55 Pd   -0.00100    0.01424    0.26208
 56 Pd   -0.00189    0.00345    0.51439
 57 O    -1.19632    0.01612    0.08965
 58 O     1.19649    0.01645    0.08966
 59 O    -0.00112    0.02829   -0.36343
 60 O    -0.00528    0.08773   -0.17693
 61 Pd    0.00927   -0.03233   -0.19071
 62 Pd    0.00175    0.00691   -0.00181
 63 O     0.01644    0.00999    0.01084
 64 O    -0.02015    0.00859    0.00661
 65 O     0.01233   -0.02313    0.00401
 66 O     0.00376    0.00959   -0.02597
 67 Pd   -0.01282   -0.04922   -0.11859
 68 Pd    0.00395    0.07576   -0.07359
 69 O    -0.13811   -0.32940    0.49839
 70 O     0.19099   -0.42697    0.50782
 71 O     0.00478   -0.00160    0.01022
 72 N     0.07083    0.12707   -0.01303
 73 N    -0.00174   -0.15628    0.02383
 74 O    -0.01182   -0.01528    0.01657

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.030862    2.298489   24.908257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215748    3.409231   24.750449    ( 0.0000,  0.0000,  0.0000)
  74 O      3.407798    4.575563   24.568223    ( 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  04:25:49  -3.96   +inf  -354.701834    3      1      
iter:   2  04:30:49  -2.52  -2.41  -362.841198    3      1      
iter:   3  04:35:48  -2.98  -1.63  -354.622808    4      1      
iter:   4  04:40:48  -3.39  -2.50  -354.513002    4      1      
iter:   5  04:45:48  -4.23  -3.26  -354.502759    3      1      
iter:   6  04:50:46  -4.72  -3.36  -354.500989    3      1      
iter:   7  04:55:44  -4.98  -3.42  -354.499824    3      1      
iter:   8  05:00:42  -5.36  -3.90  -354.500135    3      1      
iter:   9  05:05:39  -5.61  -4.11  -354.499547    3      1      
iter:  10  05:10:36  -5.82  -4.00  -354.499898    3      1      
iter:  11  05:15:33  -6.41  -4.29  -354.499317    3      1      
iter:  12  05:20:31  -6.33  -4.08  -354.499568    2      1      
iter:  13  05:25:28  -6.03  -4.05  -354.499586    3      1      
iter:  14  05:30:24  -6.15  -4.52  -354.499710    2      1      
iter:  15  05:35:21  -6.59  -4.38  -354.499549    2      1      
iter:  16  05:40:19  -6.89  -4.49  -354.499652    2      1      
iter:  17  05:45:16  -7.07  -4.67  -354.499410    2      1      
iter:  18  05:50:13  -7.31  -4.52  -354.499610    2      1      
iter:  19  05:55:06  -7.46  -4.80  -354.499546    2      1      

Converged after 19 iterations.

Dipole moment: (-53.562703, -53.518349, 0.181122) |e|*Ang

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

Kinetic:        +55.254546
Potential:     -256.958917
External:        +0.000000
XC:            -173.452622
Entropy (-ST):   -2.036639
Local:          +21.675767
--------------------------
Free energy:   -355.517865
Extrapolated:  -354.499546

Fermi level: -6.70528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77369    0.14770
  0   342     -6.75754    0.13950
  0   343     -6.72998    0.12477
  0   344     -6.67279    0.09322

  1   341     -6.71731    0.23558
  1   342     -6.69222    0.20774
  1   343     -6.68641    0.20132
  1   344     -6.67105    0.18456



Forces in eV/Ang:
  0 O    -0.00005   -0.02202    0.89677
  1 Pd    0.00002    0.00226   -0.14627
  2 Pd   -0.00000    0.03902    0.33755
  3 O    -1.44155   -0.00102   -0.72899
  4 O     1.44163   -0.00112   -0.72897
  5 O    -0.00018   -0.06480   -1.18370
  6 O     0.00034    0.00107    1.09436
  7 Pd   -0.00239   -0.02948    0.25410
  8 Pd   -0.00041    0.17608    0.71107
  9 O    -1.18803    0.00192    0.09295
 10 O     1.18818    0.00199    0.09473
 11 O     0.00383    0.04999   -0.37593
 12 O    -0.00232   -0.21204   -0.05392
 13 Pd   -0.00408    0.00171   -0.23168
 14 Pd    0.00199   -0.01891   -0.00674
 15 O    -0.00276    0.01044    0.02345
 16 O     0.00117    0.01030   -0.00075
 17 O    -0.01726    0.04599   -0.04196
 18 O    -0.00831    0.00008    0.00650
 19 Pd    0.00621    0.00954    0.03906
 20 Ir    0.00388   -0.29219   -1.32363
 21 O    -0.23614    0.30259    0.30307
 22 O     0.26494    0.31653    0.32015
 23 O     0.00151    0.00575    0.00941
 24 O     0.00015    0.00015    0.87892
 25 Pd    0.00016   -0.02558   -0.15063
 26 Pd    0.00025   -0.00210    0.34754
 27 O    -1.44863    0.01593   -0.72879
 28 O     1.44889    0.01593   -0.72865
 29 O     0.00022    0.02663   -1.18917
 30 O    -0.00044   -0.00455    1.13140
 31 Pd    0.00099   -0.00585    0.23149
 32 Pd   -0.00389   -0.08390    0.46783
 33 O    -1.19932   -0.00581    0.07503
 34 O     1.19889   -0.00631    0.07344
 35 O    -0.00029   -0.03220   -0.35065
 36 O     0.00717    0.06911    0.22309
 37 Pd    0.00176    0.08738   -0.15342
 38 Pd   -0.00111   -0.02345    0.00209
 39 O     0.03538    0.00733    0.02220
 40 O    -0.03939    0.01077    0.01171
 41 O    -0.01291   -0.12407   -0.15200
 42 O    -0.00524    0.00609    0.01814
 43 Pd   -0.02151   -0.00442   -0.16315
 44 Pd   -0.02038    0.17062   -1.28123
 45 O    -0.36373    0.08997    0.76012
 46 O     0.39450    0.11826    0.80647
 47 O     0.00872    0.02102    0.05900
 48 O    -0.00035    0.01510    0.89665
 49 Pd    0.00012    0.03801   -0.14202
 50 Pd   -0.00035   -0.03803    0.34181
 51 O    -1.45054   -0.01405   -0.73163
 52 O     1.45056   -0.01393   -0.73162
 53 O     0.00113    0.00431   -1.21361
 54 O     0.00047    0.01019    1.08594
 55 Pd   -0.00101    0.01417    0.26389
 56 Pd   -0.00189    0.00366    0.51614
 57 O    -1.19644    0.01609    0.09025
 58 O     1.19661    0.01641    0.09025
 59 O    -0.00111    0.02841   -0.36251
 60 O    -0.00530    0.08843   -0.17660
 61 Pd    0.00924   -0.03215   -0.19001
 62 Pd    0.00177    0.00695   -0.00137
 63 O     0.01641    0.01003    0.01121
 64 O    -0.02011    0.00863    0.00699
 65 O     0.01215   -0.02255    0.00567
 66 O     0.00369    0.00953   -0.02601
 67 Pd   -0.01282   -0.04947   -0.11885
 68 Pd    0.00396    0.07549   -0.07191
 69 O    -0.13792   -0.32952    0.49727
 70 O     0.19081   -0.42704    0.50667
 71 O     0.00476   -0.00162    0.01000
 72 N    -0.00258   -0.27430    0.06109
 73 N     0.09354    0.28974   -0.05479
 74 O    -0.02697   -0.06451    0.03690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.033144    2.299685   24.909859    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214862    3.410152   24.753618    ( 0.0000,  0.0000,  0.0000)
  74 O      3.407315    4.574164   24.567057    ( 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  06:36:57  -4.06   +inf  -354.521035    3      1      
iter:   2  06:41:56  -3.61  -2.96  -355.137466    3      1      
iter:   3  06:46:54  -3.92  -2.14  -354.504887    3      1      
iter:   4  06:51:51  -4.50  -3.09  -354.500825    3      1      
iter:   5  06:56:48  -5.34  -3.92  -354.499393    3      1      
iter:   6  07:01:45  -5.57  -3.90  -354.498973    2      1      
iter:   7  07:06:42  -5.85  -4.21  -354.499092    3      1      
iter:   8  07:11:39  -5.88  -4.11  -354.499009    3      1      
iter:   9  07:16:36  -5.95  -4.34  -354.499105    3      1      
iter:  10  07:21:32  -6.44  -4.62  -354.499094    2      1      
iter:  11  07:26:29  -6.75  -4.35  -354.498993    2      1      
iter:  12  07:31:27  -6.65  -4.52  -354.499368    2      1      
iter:  13  07:36:27  -7.34  -4.37  -354.499163    2      1      
iter:  14  07:41:25  -7.45  -4.73  -354.499176    2      1      

Converged after 14 iterations.

Dipole moment: (-53.563135, -53.516870, 0.180809) |e|*Ang

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

Kinetic:        +55.599236
Potential:     -257.234749
External:        +0.000000
XC:            -173.526535
Entropy (-ST):   -2.036583
Local:          +21.681165
--------------------------
Free energy:   -355.517468
Extrapolated:  -354.499176

Fermi level: -6.70520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77367    0.14773
  0   342     -6.75751    0.13953
  0   343     -6.72988    0.12475
  0   344     -6.67259    0.09315

  1   341     -6.71723    0.23557
  1   342     -6.69221    0.20781
  1   343     -6.68640    0.20140
  1   344     -6.67100    0.18459



Forces in eV/Ang:
  0 O    -0.00005   -0.02203    0.89718
  1 Pd    0.00002    0.00248   -0.14589
  2 Pd   -0.00000    0.03899    0.33854
  3 O    -1.44152   -0.00089   -0.72903
  4 O     1.44161   -0.00099   -0.72901
  5 O    -0.00018   -0.06480   -1.18425
  6 O     0.00034    0.00105    1.09594
  7 Pd   -0.00239   -0.02928    0.25522
  8 Pd   -0.00041    0.17606    0.71184
  9 O    -1.18808    0.00207    0.09312
 10 O     1.18823    0.00215    0.09490
 11 O     0.00385    0.04999   -0.37581
 12 O    -0.00231   -0.21206   -0.05364
 13 Pd   -0.00406    0.00168   -0.23125
 14 Pd    0.00198   -0.01886   -0.00685
 15 O    -0.00293    0.01057    0.02408
 16 O     0.00133    0.01044   -0.00010
 17 O    -0.01704    0.04584   -0.04049
 18 O    -0.00851    0.00026    0.00636
 19 Pd    0.00617    0.00947    0.03677
 20 Ir    0.00392   -0.29218   -1.32906
 21 O    -0.23715    0.30191    0.30169
 22 O     0.26596    0.31584    0.31877
 23 O     0.00168    0.00526    0.00676
 24 O     0.00015    0.00009    0.87923
 25 Pd    0.00016   -0.02583   -0.15027
 26 Pd    0.00025   -0.00225    0.34844
 27 O    -1.44860    0.01577   -0.72884
 28 O     1.44886    0.01577   -0.72870
 29 O     0.00023    0.02660   -1.18977
 30 O    -0.00044   -0.00466    1.13338
 31 Pd    0.00099   -0.00608    0.23265
 32 Pd   -0.00389   -0.08409    0.46871
 33 O    -1.19937   -0.00598    0.07522
 34 O     1.19893   -0.00648    0.07363
 35 O    -0.00029   -0.03241   -0.35054
 36 O     0.00714    0.06870    0.22349
 37 Pd    0.00176    0.08732   -0.15276
 38 Pd   -0.00111   -0.02369    0.00211
 39 O     0.03514    0.00719    0.02292
 40 O    -0.03917    0.01063    0.01246
 41 O    -0.01298   -0.12445   -0.15211
 42 O    -0.00524    0.00611    0.01775
 43 Pd   -0.02157   -0.00461   -0.16665
 44 Pd   -0.02033    0.17122   -1.28871
 45 O    -0.36440    0.09066    0.75781
 46 O     0.39510    0.11899    0.80410
 47 O     0.00864    0.02171    0.05609
 48 O    -0.00035    0.01518    0.89698
 49 Pd    0.00012    0.03805   -0.14175
 50 Pd   -0.00035   -0.03786    0.34271
 51 O    -1.45048   -0.01403   -0.73177
 52 O     1.45051   -0.01390   -0.73177
 53 O     0.00112    0.00435   -1.21419
 54 O     0.00047    0.01030    1.08786
 55 Pd   -0.00100    0.01420    0.26503
 56 Pd   -0.00189    0.00386    0.51685
 57 O    -1.19648    0.01610    0.09044
 58 O     1.19665    0.01643    0.09045
 59 O    -0.00113    0.02863   -0.36242
 60 O    -0.00532    0.08865   -0.17632
 61 Pd    0.00923   -0.03221   -0.18944
 62 Pd    0.00178    0.00713   -0.00141
 63 O     0.01631    0.01004    0.01165
 64 O    -0.01999    0.00863    0.00744
 65 O     0.01223   -0.02204    0.00578
 66 O     0.00386    0.00935   -0.02631
 67 Pd   -0.01285   -0.04929   -0.12141
 68 Pd    0.00401    0.07536   -0.07707
 69 O    -0.13891   -0.32978    0.49417
 70 O     0.19176   -0.42724    0.50331
 71 O     0.00477   -0.00165    0.00782
 72 N    -0.03460   -0.38389    0.09277
 73 N     0.12463    0.28542   -0.10496
 74 O    -0.02229    0.05597    0.03634

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.033742    2.299833   24.912941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214874    3.410359   24.754753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.406586    4.575620   24.565646    ( 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  08:27:45  -4.30   +inf  -354.531912    3      1      
iter:   2  08:32:45  -3.18  -2.73  -356.623739    3      1      
iter:   3  08:37:44  -3.57  -1.91  -354.512384    3      1      
iter:   4  08:42:43  -4.19  -3.15  -354.502057    3      1      
iter:   5  08:47:42  -4.81  -3.77  -354.500095    3      1      
iter:   6  08:52:40  -5.38  -3.85  -354.499960    3      1      
iter:   7  08:57:39  -5.73  -4.01  -354.499539    2      1      
iter:   8  09:02:38  -6.25  -4.29  -354.499567    2      1      
iter:   9  09:07:36  -6.43  -4.33  -354.499539    3      1      
iter:  10  09:12:34  -6.64  -4.27  -354.499373    2      1      
iter:  11  09:17:32  -6.85  -4.62  -354.499234    2      1      
iter:  12  09:22:30  -6.96  -4.75  -354.499441    2      1      
iter:  13  09:27:27  -6.96  -4.60  -354.499175    2      1      
iter:  14  09:32:18  -7.54  -4.73  -354.499224    2      1      

Converged after 14 iterations.

Dipole moment: (-53.563245, -53.520044, 0.186101) |e|*Ang

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

Kinetic:        +55.263854
Potential:     -256.947783
External:        +0.000000
XC:            -173.466675
Entropy (-ST):   -2.036701
Local:          +21.669731
--------------------------
Free energy:   -355.517575
Extrapolated:  -354.499224

Fermi level: -6.70157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.76997    0.14769
  0   342     -6.75388    0.13952
  0   343     -6.72626    0.12475
  0   344     -6.66904    0.09319

  1   341     -6.71357    0.23553
  1   342     -6.68851    0.20773
  1   343     -6.68270    0.20132
  1   344     -6.66738    0.18460



Forces in eV/Ang:
  0 O    -0.00005   -0.02200    0.89563
  1 Pd    0.00002    0.00253   -0.14673
  2 Pd   -0.00000    0.03903    0.33678
  3 O    -1.44148   -0.00084   -0.72904
  4 O     1.44157   -0.00094   -0.72901
  5 O    -0.00018   -0.06479   -1.18391
  6 O     0.00034    0.00109    1.09361
  7 Pd   -0.00239   -0.02929    0.25377
  8 Pd   -0.00041    0.17612    0.71082
  9 O    -1.18810    0.00207    0.09261
 10 O     1.18824    0.00215    0.09439
 11 O     0.00382    0.05002   -0.37687
 12 O    -0.00231   -0.21193   -0.05485
 13 Pd   -0.00407    0.00168   -0.23277
 14 Pd    0.00199   -0.01887   -0.00766
 15 O    -0.00270    0.01049    0.02349
 16 O     0.00111    0.01037   -0.00072
 17 O    -0.01732    0.04577   -0.04282
 18 O    -0.00833    0.00010    0.00554
 19 Pd    0.00624    0.00960    0.04106
 20 Ir    0.00395   -0.29049   -1.31276
 21 O    -0.23661    0.30312    0.30433
 22 O     0.26529    0.31711    0.32156
 23 O     0.00181    0.00701    0.01717
 24 O     0.00015    0.00006    0.87763
 25 Pd    0.00016   -0.02584   -0.15109
 26 Pd    0.00025   -0.00229    0.34667
 27 O    -1.44857    0.01574   -0.72883
 28 O     1.44883    0.01574   -0.72869
 29 O     0.00022    0.02661   -1.18939
 30 O    -0.00044   -0.00475    1.13111
 31 Pd    0.00099   -0.00604    0.23116
 32 Pd   -0.00389   -0.08414    0.46765
 33 O    -1.19940   -0.00592    0.07467
 34 O     1.19897   -0.00643    0.07308
 35 O    -0.00029   -0.03240   -0.35129
 36 O     0.00719    0.06909    0.22174
 37 Pd    0.00176    0.08752   -0.15427
 38 Pd   -0.00111   -0.02357    0.00110
 39 O     0.03536    0.00726    0.02219
 40 O    -0.03938    0.01070    0.01171
 41 O    -0.01289   -0.12414   -0.15094
 42 O    -0.00526    0.00607    0.01688
 43 Pd   -0.02155   -0.00451   -0.15786
 44 Pd   -0.02037    0.16765   -1.26645
 45 O    -0.36439    0.08944    0.76234
 46 O     0.39512    0.11759    0.80871
 47 O     0.00841    0.01993    0.06651
 48 O    -0.00035    0.01518    0.89537
 49 Pd    0.00012    0.03800   -0.14259
 50 Pd   -0.00035   -0.03785    0.34093
 51 O    -1.45043   -0.01405   -0.73179
 52 O     1.45045   -0.01393   -0.73178
 53 O     0.00112    0.00433   -1.21376
 54 O     0.00048    0.01038    1.08568
 55 Pd   -0.00100    0.01417    0.26368
 56 Pd   -0.00189    0.00386    0.51592
 57 O    -1.19647    0.01605    0.08994
 58 O     1.19664    0.01637    0.08994
 59 O    -0.00112    0.02859   -0.36318
 60 O    -0.00531    0.08827   -0.17763
 61 Pd    0.00925   -0.03239   -0.19084
 62 Pd    0.00177    0.00703   -0.00246
 63 O     0.01637    0.01006    0.01106
 64 O    -0.02007    0.00866    0.00685
 65 O     0.01219   -0.02222    0.00508
 66 O     0.00381    0.00951   -0.02739
 67 Pd   -0.01288   -0.04932   -0.11618
 68 Pd    0.00398    0.07568   -0.06734
 69 O    -0.13773   -0.32943    0.49901
 70 O     0.19069   -0.42677    0.50825
 71 O     0.00475   -0.00159    0.01488
 72 N    -0.01560   -0.34699    0.08585
 73 N     0.13503    0.33262   -0.10716
 74 O    -0.04720   -0.04163    0.05193

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.033447    2.297695   24.919113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216291    3.414913   24.754621    ( 0.0000,  0.0000,  0.0000)
  74 O      3.404586    4.576499   24.563705    ( 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  10:25:32  -3.54   +inf  -354.525834    4      1      
iter:   2  10:30:30  -3.32  -2.80  -355.802925    3      1      
iter:   3  10:35:27  -3.66  -2.00  -354.517149    3      1      
iter:   4  10:40:24  -4.30  -3.08  -354.505482    3      1      
iter:   5  10:45:21  -4.66  -3.36  -354.500880    3      1      
iter:   6  10:50:18  -4.90  -3.46  -354.502293    3      1      
iter:   7  10:55:16  -5.02  -3.39  -354.499974    3      1      
iter:   8  11:00:13  -5.45  -3.72  -354.499741    3      1      
iter:   9  11:05:10  -5.51  -3.80  -354.499342    3      1      
iter:  10  11:10:07  -5.54  -4.03  -354.498661    3      1      
iter:  11  11:15:05  -5.32  -4.32  -354.498852    3      1      
iter:  12  11:20:03  -5.69  -4.32  -354.498370    2      1      
iter:  13  11:25:01  -6.26  -4.24  -354.498524    2      1      
iter:  14  11:29:59  -6.74  -4.15  -354.498810    2      1      
iter:  15  11:34:56  -6.70  -4.11  -354.498541    2      1      
iter:  16  11:39:54  -6.64  -4.40  -354.498600    2      1      
iter:  17  11:44:51  -6.90  -4.73  -354.498656    2      1      
iter:  18  11:49:49  -7.52  -4.87  -354.498566    2      1      

Converged after 18 iterations.

Dipole moment: (-53.561811, -53.513153, 0.182791) |e|*Ang

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

Kinetic:        +54.671117
Potential:     -256.492856
External:        +0.000000
XC:            -173.332809
Entropy (-ST):   -2.036855
Local:          +21.674410
--------------------------
Free energy:   -355.516994
Extrapolated:  -354.498566

Fermi level: -6.70430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77271    0.14770
  0   342     -6.75660    0.13952
  0   343     -6.72899    0.12476
  0   344     -6.67177    0.09320

  1   341     -6.71624    0.23547
  1   342     -6.69126    0.20774
  1   343     -6.68537    0.20124
  1   344     -6.67014    0.18463



Forces in eV/Ang:
  0 O    -0.00004   -0.02204    0.89652
  1 Pd    0.00002    0.00221   -0.14566
  2 Pd   -0.00000    0.03898    0.33893
  3 O    -1.44171   -0.00106   -0.72835
  4 O     1.44180   -0.00117   -0.72833
  5 O    -0.00018   -0.06480   -1.18365
  6 O     0.00034    0.00104    1.09412
  7 Pd   -0.00239   -0.02953    0.25387
  8 Pd   -0.00041    0.17605    0.71072
  9 O    -1.18795    0.00188    0.09281
 10 O     1.18810    0.00196    0.09459
 11 O     0.00380    0.04997   -0.37678
 12 O    -0.00232   -0.21207   -0.05435
 13 Pd   -0.00408    0.00148   -0.23244
 14 Pd    0.00202   -0.01889   -0.00787
 15 O    -0.00266    0.01052    0.02381
 16 O     0.00106    0.01040   -0.00040
 17 O    -0.01743    0.04576   -0.04075
 18 O    -0.00825    0.00021    0.00579
 19 Pd    0.00614    0.00981    0.03761
 20 Ir    0.00364   -0.29011   -1.31116
 21 O    -0.23656    0.30270    0.29930
 22 O     0.26528    0.31658    0.31651
 23 O     0.00168    0.00621    0.01418
 24 O     0.00015    0.00018    0.87867
 25 Pd    0.00016   -0.02558   -0.15002
 26 Pd    0.00025   -0.00203    0.34897
 27 O    -1.44880    0.01594   -0.72817
 28 O     1.44906    0.01594   -0.72803
 29 O     0.00021    0.02663   -1.18903
 30 O    -0.00044   -0.00450    1.13112
 31 Pd    0.00099   -0.00584    0.23127
 32 Pd   -0.00389   -0.08385    0.46729
 33 O    -1.19925   -0.00578    0.07489
 34 O     1.19881   -0.00628    0.07330
 35 O    -0.00029   -0.03219   -0.35149
 36 O     0.00719    0.06896    0.22278
 37 Pd    0.00176    0.08808   -0.15393
 38 Pd   -0.00111   -0.02347    0.00090
 39 O     0.03545    0.00723    0.02247
 40 O    -0.03946    0.01067    0.01198
 41 O    -0.01294   -0.12398   -0.15467
 42 O    -0.00525    0.00588    0.01705
 43 Pd   -0.02126   -0.00559   -0.16173
 44 Pd   -0.02034    0.16866   -1.27315
 45 O    -0.36397    0.09000    0.75649
 46 O     0.39497    0.11792    0.80274
 47 O     0.00799    0.02154    0.06531
 48 O    -0.00035    0.01509    0.89641
 49 Pd    0.00012    0.03807   -0.14140
 50 Pd   -0.00035   -0.03807    0.34323
 51 O    -1.45074   -0.01402   -0.73096
 52 O     1.45076   -0.01389   -0.73095
 53 O     0.00112    0.00430   -1.21347
 54 O     0.00048    0.01016    1.08560
 55 Pd   -0.00100    0.01420    0.26360
 56 Pd   -0.00189    0.00362    0.51568
 57 O    -1.19637    0.01610    0.09012
 58 O     1.19654    0.01642    0.09012
 59 O    -0.00110    0.02843   -0.36341
 60 O    -0.00530    0.08859   -0.17679
 61 Pd    0.00925   -0.03265   -0.19085
 62 Pd    0.00174    0.00696   -0.00278
 63 O     0.01653    0.01007    0.01131
 64 O    -0.02024    0.00866    0.00708
 65 O     0.01230   -0.02267    0.00347
 66 O     0.00371    0.00954   -0.02715
 67 Pd   -0.01301   -0.04869   -0.11907
 68 Pd    0.00400    0.07659   -0.07175
 69 O    -0.13795   -0.32946    0.49766
 70 O     0.19100   -0.42673    0.50675
 71 O     0.00475   -0.00244    0.01291
 72 N     0.14854    0.46357   -0.04319
 73 N    -0.04582   -0.66876    0.06607
 74 O    -0.00682    0.20713   -0.00128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.034147    2.299422   24.920291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216967    3.413142   24.754253    ( 0.0000,  0.0000,  0.0000)
  74 O      3.403785    4.577108   24.563672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:17:02  -4.16   +inf  -354.597414    3      1      
iter:   2  12:21:59  -2.89  -2.59  -358.110785    4      1      
iter:   3  12:26:57  -3.27  -1.80  -354.547089    4      1      
iter:   4  12:31:54  -3.74  -2.66  -354.506230    4      1      
iter:   5  12:36:52  -4.66  -3.47  -354.501663    3      1      
iter:   6  12:41:49  -4.85  -3.51  -354.500366    3      1      
iter:   7  12:46:46  -5.41  -4.04  -354.500321    2      1      
iter:   8  12:51:43  -5.70  -4.01  -354.500243    3      1      
iter:   9  12:56:41  -6.13  -4.37  -354.499998    2      1      
iter:  10  13:01:39  -6.30  -4.32  -354.500315    2      1      
iter:  11  13:06:36  -6.55  -4.42  -354.499927    3      1      
iter:  12  13:11:33  -6.38  -4.23  -354.500392    3      1      
iter:  13  13:16:30  -6.21  -3.91  -354.500158    2      1      
iter:  14  13:21:27  -6.54  -4.65  -354.500095    2      1      
iter:  15  13:26:24  -7.00  -4.77  -354.500061    2      1      
iter:  16  13:31:20  -7.29  -4.83  -354.500163    2      1      
iter:  17  13:36:17  -7.29  -4.67  -354.499996    2      1      
iter:  18  13:41:14  -7.67  -4.90  -354.500057    2      1      

Converged after 18 iterations.

Dipole moment: (-53.562172, -53.515596, 0.181443) |e|*Ang

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

Kinetic:        +54.889023
Potential:     -256.662144
External:        +0.000000
XC:            -173.381219
Entropy (-ST):   -2.036608
Local:          +21.672588
--------------------------
Free energy:   -355.518361
Extrapolated:  -354.500057

Fermi level: -6.70449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77303    0.14777
  0   342     -6.75678    0.13952
  0   343     -6.72911    0.12472
  0   344     -6.67174    0.09308

  1   341     -6.71644    0.23548
  1   342     -6.69154    0.20785
  1   343     -6.68575    0.20146
  1   344     -6.67034    0.18464



Forces in eV/Ang:
  0 O    -0.00004   -0.02204    0.89657
  1 Pd    0.00002    0.00217   -0.14593
  2 Pd   -0.00000    0.03898    0.33827
  3 O    -1.44129   -0.00108   -0.72945
  4 O     1.44138   -0.00118   -0.72943
  5 O    -0.00018   -0.06481   -1.18428
  6 O     0.00034    0.00104    1.09888
  7 Pd   -0.00239   -0.02959    0.25565
  8 Pd   -0.00041    0.17605    0.71222
  9 O    -1.18790    0.00179    0.09314
 10 O     1.18805    0.00187    0.09492
 11 O     0.00387    0.04995   -0.37597
 12 O    -0.00229   -0.21198   -0.05365
 13 Pd   -0.00407    0.00154   -0.23111
 14 Pd    0.00195   -0.01887   -0.00626
 15 O    -0.00278    0.01034    0.02402
 16 O     0.00120    0.01022   -0.00016
 17 O    -0.01687    0.04583   -0.04146
 18 O    -0.00863    0.00011    0.00580
 19 Pd    0.00617    0.00956    0.03863
 20 Ir    0.00403   -0.29168   -1.32742
 21 O    -0.23740    0.30205    0.30452
 22 O     0.26613    0.31588    0.32162
 23 O     0.00176    0.00554    0.00929
 24 O     0.00015    0.00017    0.87875
 25 Pd    0.00016   -0.02553   -0.15031
 26 Pd    0.00025   -0.00201    0.34833
 27 O    -1.44837    0.01595   -0.72926
 28 O     1.44864    0.01595   -0.72912
 29 O     0.00022    0.02664   -1.18991
 30 O    -0.00044   -0.00445    1.13590
 31 Pd    0.00100   -0.00580    0.23305
 32 Pd   -0.00389   -0.08378    0.46889
 33 O    -1.19922   -0.00572    0.07523
 34 O     1.19878   -0.00621    0.07364
 35 O    -0.00029   -0.03213   -0.35069
 36 O     0.00715    0.06888    0.22311
 37 Pd    0.00178    0.08748   -0.15257
 38 Pd   -0.00111   -0.02334    0.00260
 39 O     0.03533    0.00736    0.02285
 40 O    -0.03936    0.01080    0.01240
 41 O    -0.01294   -0.12442   -0.15120
 42 O    -0.00524    0.00648    0.01698
 43 Pd   -0.02147   -0.00466   -0.16411
 44 Pd   -0.02050    0.17031   -1.28354
 45 O    -0.36467    0.09070    0.76116
 46 O     0.39534    0.11887    0.80681
 47 O     0.00826    0.02090    0.05968
 48 O    -0.00035    0.01510    0.89650
 49 Pd    0.00012    0.03805   -0.14170
 50 Pd   -0.00035   -0.03808    0.34260
 51 O    -1.45031   -0.01401   -0.73208
 52 O     1.45033   -0.01389   -0.73207
 53 O     0.00112    0.00432   -1.21436
 54 O     0.00047    0.01010    1.09033
 55 Pd   -0.00101    0.01421    0.26547
 56 Pd   -0.00189    0.00356    0.51715
 57 O    -1.19639    0.01612    0.09042
 58 O     1.19655    0.01644    0.09042
 59 O    -0.00115    0.02838   -0.36253
 60 O    -0.00534    0.08829   -0.17664
 61 Pd    0.00922   -0.03217   -0.18908
 62 Pd    0.00180    0.00678   -0.00094
 63 O     0.01650    0.01009    0.01135
 64 O    -0.02018    0.00870    0.00713
 65 O     0.01213   -0.02198    0.00539
 66 O     0.00403    0.00912   -0.02721
 67 Pd   -0.01282   -0.04926   -0.12048
 68 Pd    0.00398    0.07518   -0.07488
 69 O    -0.13908   -0.32997    0.49443
 70 O     0.19192   -0.42736    0.50335
 71 O     0.00477   -0.00136    0.01028
 72 N     0.08947    0.08105    0.00510
 73 N     0.00453   -0.19297   -0.00200
 74 O    -0.02616    0.05551    0.00784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.035990    2.302749   24.926019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219075    3.410849   24.752698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400539    4.578267   24.562584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:01  -3.60   +inf  -354.554844    3      1      
iter:   2  14:16:57  -3.03  -2.66  -357.055749    4      1      
iter:   3  14:21:54  -3.41  -1.88  -354.528211    3      1      
iter:   4  14:26:52  -3.89  -2.79  -354.506790    3      1      
iter:   5  14:31:49  -4.65  -3.50  -354.501372    3      1      
iter:   6  14:36:46  -4.88  -3.62  -354.500110    2      1      
iter:   7  14:41:43  -5.19  -3.91  -354.499988    3      1      
iter:   8  14:46:44  -5.55  -3.76  -354.500586    3      1      
iter:   9  14:51:42  -6.08  -3.82  -354.499898    2      1      
iter:  10  14:56:40  -6.17  -3.97  -354.500246    2      1      
iter:  11  15:01:39  -6.45  -4.23  -354.499753    3      1      
iter:  12  15:06:37  -6.20  -4.14  -354.500293    3      1      
iter:  13  15:11:35  -5.85  -4.29  -354.499988    3      1      
iter:  14  15:16:33  -5.93  -4.47  -354.500202    3      1      
iter:  15  15:21:30  -6.83  -4.19  -354.499954    2      1      
iter:  16  15:26:28  -6.73  -4.36  -354.500121    2      1      
iter:  17  15:31:19  -6.86  -4.46  -354.499716    2      1      
iter:  18  15:36:08  -7.02  -4.37  -354.500046    2      1      
iter:  19  15:40:57  -7.21  -4.55  -354.499952    2      1      
iter:  20  15:45:47  -7.44  -4.85  -354.499985    2      1      

Converged after 20 iterations.

Dipole moment: (-53.562337, -53.519274, 0.181194) |e|*Ang

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

Kinetic:        +55.249350
Potential:     -256.949952
External:        +0.000000
XC:            -173.454130
Entropy (-ST):   -2.036486
Local:          +21.672990
--------------------------
Free energy:   -355.518228
Extrapolated:  -354.499985

Fermi level: -6.70494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77340    0.14773
  0   342     -6.75721    0.13951
  0   343     -6.72959    0.12474
  0   344     -6.67227    0.09312

  1   341     -6.71697    0.23558
  1   342     -6.69193    0.20779
  1   343     -6.68619    0.20146
  1   344     -6.67073    0.18458



Forces in eV/Ang:
  0 O    -0.00005   -0.02203    0.89642
  1 Pd    0.00002    0.00232   -0.14663
  2 Pd   -0.00000    0.03900    0.33689
  3 O    -1.44113   -0.00098   -0.72938
  4 O     1.44122   -0.00108   -0.72936
  5 O    -0.00018   -0.06479   -1.18455
  6 O     0.00034    0.00106    1.09673
  7 Pd   -0.00239   -0.02942    0.25507
  8 Pd   -0.00041    0.17611    0.71156
  9 O    -1.18793    0.00194    0.09300
 10 O     1.18807    0.00202    0.09478
 11 O     0.00385    0.04998   -0.37618
 12 O    -0.00230   -0.21191   -0.05390
 13 Pd   -0.00407    0.00175   -0.23107
 14 Pd    0.00195   -0.01892   -0.00621
 15 O    -0.00274    0.01045    0.02385
 16 O     0.00116    0.01031   -0.00034
 17 O    -0.01711    0.04585   -0.04215
 18 O    -0.00855    0.00006    0.00561
 19 Pd    0.00616    0.00915    0.03979
 20 Ir    0.00428   -0.29171   -1.32615
 21 O    -0.23728    0.30247    0.30568
 22 O     0.26598    0.31627    0.32292
 23 O     0.00196    0.00591    0.01134
 24 O     0.00015    0.00013    0.87855
 25 Pd    0.00016   -0.02566   -0.15101
 26 Pd    0.00026   -0.00215    0.34691
 27 O    -1.44821    0.01585   -0.72918
 28 O     1.44847    0.01585   -0.72904
 29 O     0.00023    0.02658   -1.19020
 30 O    -0.00044   -0.00460    1.13394
 31 Pd    0.00100   -0.00592    0.23247
 32 Pd   -0.00390   -0.08390    0.46853
 33 O    -1.19924   -0.00585    0.07507
 34 O     1.19880   -0.00635    0.07349
 35 O    -0.00029   -0.03228   -0.35087
 36 O     0.00716    0.06898    0.22270
 37 Pd    0.00179    0.08687   -0.15249
 38 Pd   -0.00110   -0.02354    0.00262
 39 O     0.03536    0.00729    0.02275
 40 O    -0.03939    0.01072    0.01226
 41 O    -0.01287   -0.12432   -0.14742
 42 O    -0.00524    0.00627    0.01732
 43 Pd   -0.02152   -0.00374   -0.16232
 44 Pd   -0.02040    0.16993   -1.27944
 45 O    -0.36484    0.09018    0.76259
 46 O     0.39549    0.11838    0.80864
 47 O     0.00817    0.02055    0.05951
 48 O    -0.00035    0.01514    0.89630
 49 Pd    0.00012    0.03803   -0.14244
 50 Pd   -0.00035   -0.03797    0.34117
 51 O    -1.45013   -0.01402   -0.73205
 52 O     1.45015   -0.01390   -0.73204
 53 O     0.00112    0.00436   -1.21461
 54 O     0.00047    0.01024    1.08839
 55 Pd   -0.00101    0.01419    0.26490
 56 Pd   -0.00189    0.00363    0.51664
 57 O    -1.19638    0.01609    0.09028
 58 O     1.19654    0.01642    0.09028
 59 O    -0.00114    0.02850   -0.36269
 60 O    -0.00532    0.08818   -0.17696
 61 Pd    0.00924   -0.03190   -0.18908
 62 Pd    0.00180    0.00702   -0.00092
 63 O     0.01650    0.01006    0.01147
 64 O    -0.02019    0.00868    0.00725
 65 O     0.01198   -0.02184    0.00755
 66 O     0.00393    0.00941   -0.02693
 67 Pd   -0.01285   -0.04964   -0.11884
 68 Pd    0.00401    0.07451   -0.07220
 69 O    -0.13896   -0.32979    0.49553
 70 O     0.19182   -0.42717    0.50462
 71 O     0.00476   -0.00123    0.01078
 72 N     0.03282   -0.37896    0.06879
 73 N     0.03224    0.42070   -0.03848
 74 O    -0.03062   -0.09818   -0.00670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd  PO     O  O             
             O  O      O           
                  Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.040349    2.308704   24.940428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223063    3.408398   24.750584    ( 0.0000,  0.0000,  0.0000)
  74 O      3.393288    4.581155   24.558888    ( 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  15:58:54  -3.03   +inf  -354.540046    3      1      
iter:   2  16:03:52  -3.02  -2.68  -356.757773    4      1      
iter:   3  16:08:48  -3.43  -1.90  -354.515084    3      1      
iter:   4  16:13:45  -3.91  -2.89  -354.501867    3      1      
iter:   5  16:18:42  -4.41  -3.50  -354.495759    3      1      
iter:   6  16:23:39  -4.56  -3.48  -354.495073    3      1      
iter:   7  16:28:38  -4.97  -3.87  -354.494939    3      1      
iter:   8  16:33:36  -5.33  -3.65  -354.495089    3      1      
iter:   9  16:38:34  -5.87  -4.02  -354.494915    2      1      
iter:  10  16:43:30  -5.90  -3.99  -354.495644    3      1      
iter:  11  16:48:28  -5.80  -3.97  -354.494450    3      1      
iter:  12  16:53:27  -5.68  -4.00  -354.495335    3      1      
iter:  13  16:58:25  -5.94  -4.11  -354.494817    2      1      
iter:  14  17:03:24  -6.00  -4.38  -354.495145    2      1      
iter:  15  17:08:23  -6.31  -4.08  -354.495012    2      1      
iter:  16  17:13:23  -6.77  -4.44  -354.495084    2      1      
iter:  17  17:18:20  -6.80  -4.35  -354.494660    2      1      
iter:  18  17:23:17  -6.95  -4.39  -354.494975    2      1      
iter:  19  17:28:13  -6.93  -4.51  -354.494761    2      1      
iter:  20  17:33:05  -7.28  -4.72  -354.494894    2      1      
iter:  21  17:37:54  -7.49  -4.55  -354.494845    2      1      

Converged after 21 iterations.

Dipole moment: (-53.562578, -53.525143, 0.183297) |e|*Ang

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

Kinetic:        +55.654046
Potential:     -257.269979
External:        +0.000000
XC:            -173.533874
Entropy (-ST):   -2.036547
Local:          +21.673235
--------------------------
Free energy:   -355.513119
Extrapolated:  -354.494845

Fermi level: -6.70378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77205    0.14763
  0   342     -6.75604    0.13950
  0   343     -6.72850    0.12478
  0   344     -6.67134    0.09324

  1   341     -6.71590    0.23567
  1   342     -6.69063    0.20763
  1   343     -6.68491    0.20132
  1   344     -6.66948    0.18449



Forces in eV/Ang:
  0 O    -0.00005   -0.02202    0.89624
  1 Pd    0.00002    0.00269   -0.14728
  2 Pd   -0.00000    0.03904    0.33658
  3 O    -1.44164   -0.00072   -0.72941
  4 O     1.44173   -0.00082   -0.72939
  5 O    -0.00018   -0.06480   -1.18418
  6 O     0.00034    0.00112    1.09275
  7 Pd   -0.00239   -0.02906    0.25356
  8 Pd   -0.00041    0.17620    0.71019
  9 O    -1.18800    0.00229    0.09273
 10 O     1.18814    0.00237    0.09451
 11 O     0.00383    0.05005   -0.37658
 12 O    -0.00231   -0.21171   -0.05399
 13 Pd   -0.00409    0.00228   -0.23207
 14 Pd    0.00196   -0.01894   -0.00724
 15 O    -0.00268    0.01072    0.02358
 16 O     0.00110    0.01061   -0.00062
 17 O    -0.01734    0.04631   -0.04461
 18 O    -0.00842    0.00005    0.00608
 19 Pd    0.00612    0.00892    0.04022
 20 Ir    0.00469   -0.29264   -1.32544
 21 O    -0.23667    0.30328    0.30658
 22 O     0.26528    0.31707    0.32397
 23 O     0.00232    0.00635    0.01531
 24 O     0.00015   -0.00001    0.87817
 25 Pd    0.00016   -0.02597   -0.15164
 26 Pd    0.00026   -0.00242    0.34653
 27 O    -1.44873    0.01563   -0.72919
 28 O     1.44900    0.01563   -0.72905
 29 O     0.00023    0.02655   -1.18983
 30 O    -0.00044   -0.00492    1.13053
 31 Pd    0.00099   -0.00623    0.23094
 32 Pd   -0.00390   -0.08426    0.46763
 33 O    -1.19930   -0.00616    0.07477
 34 O     1.19886   -0.00666    0.07318
 35 O    -0.00030   -0.03264   -0.35115
 36 O     0.00716    0.06924    0.22203
 37 Pd    0.00178    0.08567   -0.15361
 38 Pd   -0.00108   -0.02396    0.00165
 39 O     0.03546    0.00709    0.02227
 40 O    -0.03947    0.01051    0.01179
 41 O    -0.01295   -0.12407   -0.14748
 42 O    -0.00520    0.00607    0.01781
 43 Pd   -0.02151   -0.00279   -0.16112
 44 Pd   -0.02035    0.16901   -1.27599
 45 O    -0.36422    0.08868    0.76317
 46 O     0.39489    0.11690    0.80964
 47 O     0.00800    0.01989    0.05981
 48 O    -0.00035    0.01527    0.89588
 49 Pd    0.00012    0.03797   -0.14315
 50 Pd   -0.00035   -0.03774    0.34078
 51 O    -1.45056   -0.01406   -0.73222
 52 O     1.45058   -0.01394   -0.73222
 53 O     0.00112    0.00438   -1.21418
 54 O     0.00048    0.01051    1.08511
 55 Pd   -0.00100    0.01413    0.26334
 56 Pd   -0.00189    0.00394    0.51555
 57 O    -1.19635    0.01605    0.08996
 58 O     1.19652    0.01637    0.08996
 59 O    -0.00113    0.02879   -0.36306
 60 O    -0.00530    0.08784   -0.17724
 61 Pd    0.00928   -0.03135   -0.19034
 62 Pd    0.00176    0.00748   -0.00186
 63 O     0.01651    0.01000    0.01118
 64 O    -0.02022    0.00860    0.00695
 65 O     0.01218   -0.02194    0.00560
 66 O     0.00383    0.00962   -0.02645
 67 Pd   -0.01288   -0.05013   -0.11690
 68 Pd    0.00405    0.07412   -0.07040
 69 O    -0.13817   -0.32868    0.49777
 70 O     0.19107   -0.42614    0.50694
 71 O     0.00479   -0.00073    0.01223
 72 N    -0.05643   -1.02100    0.05630
 73 N     0.04857    1.33237   -0.06677
 74 O    -0.02242   -0.36250   -0.02124

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
           PdO  O      O           
             O    Pd Pd            
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.044087    2.313639   24.953113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225800    3.408275   24.748940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.386784    4.583403   24.554709    ( 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  18:10:54  -3.20   +inf  -354.500912    3      1      
iter:   2  18:15:51  -3.59  -3.07  -354.890312    3      1      
iter:   3  18:20:49  -3.92  -2.23  -354.491445    3      1      
iter:   4  18:25:47  -4.46  -3.67  -354.491575    3      1      
iter:   5  18:30:45  -4.73  -3.83  -354.488934    3      1      
iter:   6  18:35:44  -4.92  -3.66  -354.489520    2      1      
iter:   7  18:40:44  -5.43  -4.16  -354.489873    2      1      
iter:   8  18:45:41  -5.74  -4.12  -354.489997    3      1      
iter:   9  18:50:39  -6.16  -4.03  -354.489607    2      1      
iter:  10  18:55:38  -6.30  -3.98  -354.489954    2      1      
iter:  11  19:00:35  -6.09  -4.45  -354.489692    3      1      
iter:  12  19:05:32  -6.01  -4.47  -354.490079    3      1      
iter:  13  19:10:30  -6.24  -4.37  -354.489856    2      1      
iter:  14  19:15:27  -6.58  -4.57  -354.490007    2      1      
iter:  15  19:20:24  -7.15  -4.19  -354.489690    2      1      
iter:  16  19:25:22  -7.19  -4.40  -354.489939    2      1      
iter:  17  19:30:20  -7.28  -4.59  -354.489852    2      1      
iter:  18  19:35:17  -7.64  -4.66  -354.489911    2      1      

Converged after 18 iterations.

Dipole moment: (-53.562359, -53.527431, 0.183144) |e|*Ang

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

Kinetic:        +55.967602
Potential:     -257.527538
External:        +0.000000
XC:            -173.586542
Entropy (-ST):   -2.036381
Local:          +21.674758
--------------------------
Free energy:   -355.508102
Extrapolated:  -354.489911

Fermi level: -6.70327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77160    0.14766
  0   342     -6.75551    0.13949
  0   343     -6.72796    0.12476
  0   344     -6.67069    0.09317

  1   341     -6.71541    0.23569
  1   342     -6.69017    0.20768
  1   343     -6.68453    0.20145
  1   344     -6.66899    0.18449



Forces in eV/Ang:
  0 O    -0.00005   -0.02206    0.89676
  1 Pd    0.00002    0.00247   -0.14642
  2 Pd   -0.00000    0.03903    0.33787
  3 O    -1.44145   -0.00087   -0.72939
  4 O     1.44153   -0.00097   -0.72937
  5 O    -0.00019   -0.06482   -1.18435
  6 O     0.00034    0.00108    1.09633
  7 Pd   -0.00239   -0.02930    0.25522
  8 Pd   -0.00041    0.17620    0.71139
  9 O    -1.18789    0.00205    0.09309
 10 O     1.18804    0.00213    0.09486
 11 O     0.00387    0.05003   -0.37581
 12 O    -0.00229   -0.21164   -0.05311
 13 Pd   -0.00409    0.00238   -0.23046
 14 Pd    0.00192   -0.01893   -0.00578
 15 O    -0.00270    0.01051    0.02407
 16 O     0.00113    0.01040   -0.00011
 17 O    -0.01714    0.04641   -0.04316
 18 O    -0.00859    0.00015    0.00584
 19 Pd    0.00623    0.00803    0.03816
 20 Ir    0.00465   -0.29322   -1.33196
 21 O    -0.23761    0.30244    0.30659
 22 O     0.26611    0.31628    0.32422
 23 O     0.00283    0.00569    0.01295
 24 O     0.00015    0.00010    0.87885
 25 Pd    0.00016   -0.02576   -0.15079
 26 Pd    0.00026   -0.00229    0.34776
 27 O    -1.44854    0.01577   -0.72918
 28 O     1.44880    0.01577   -0.72905
 29 O     0.00023    0.02658   -1.19011
 30 O    -0.00044   -0.00471    1.13390
 31 Pd    0.00099   -0.00603    0.23261
 32 Pd   -0.00390   -0.08396    0.46903
 33 O    -1.19922   -0.00596    0.07511
 34 O     1.19878   -0.00645    0.07353
 35 O    -0.00030   -0.03240   -0.35042
 36 O     0.00714    0.06922    0.22284
 37 Pd    0.00181    0.08501   -0.15166
 38 Pd   -0.00108   -0.02371    0.00306
 39 O     0.03542    0.00724    0.02296
 40 O    -0.03944    0.01065    0.01246
 41 O    -0.01300   -0.12406   -0.14296
 42 O    -0.00524    0.00635    0.01756
 43 Pd   -0.02160   -0.00171   -0.16456
 44 Pd   -0.01981    0.16977   -1.28155
 45 O    -0.36467    0.08967    0.76276
 46 O     0.39528    0.11752    0.80882
 47 O     0.00715    0.02009    0.05598
 48 O    -0.00035    0.01520    0.89658
 49 Pd    0.00012    0.03799   -0.14236
 50 Pd   -0.00035   -0.03786    0.34204
 51 O    -1.45039   -0.01405   -0.73212
 52 O     1.45041   -0.01392   -0.73212
 53 O     0.00112    0.00437   -1.21447
 54 O     0.00047    0.01032    1.08839
 55 Pd   -0.00100    0.01417    0.26504
 56 Pd   -0.00189    0.00367    0.51687
 57 O    -1.19631    0.01609    0.09025
 58 O     1.19647    0.01641    0.09024
 59 O    -0.00115    0.02857   -0.36228
 60 O    -0.00531    0.08766   -0.17650
 61 Pd    0.00928   -0.03090   -0.18862
 62 Pd    0.00179    0.00721   -0.00053
 63 O     0.01652    0.01004    0.01167
 64 O    -0.02021    0.00866    0.00743
 65 O     0.01204   -0.02163    0.00798
 66 O     0.00403    0.00926   -0.02655
 67 Pd   -0.01311   -0.05026   -0.11989
 68 Pd    0.00406    0.07298   -0.07475
 69 O    -0.13926   -0.32905    0.49296
 70 O     0.19223   -0.42620    0.50142
 71 O     0.00478   -0.00028    0.00937
 72 N    -0.07859   -1.34499    0.06301
 73 N     0.03857    1.71353   -0.07548
 74 O     0.00857   -0.44224   -0.03669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N    Pd            
           OPd   O     O           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.047638    2.317969   24.965345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227700    3.409041   24.747614    ( 0.0000,  0.0000,  0.0000)
  74 O      3.380842    4.585618   24.550052    ( 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  20:32:30  -3.24   +inf  -354.562606    3      1      
iter:   2  20:37:28  -2.80  -2.56  -358.796619    3      1      
iter:   3  20:42:24  -3.26  -1.77  -354.541928    3      1      
iter:   4  20:47:22  -3.76  -2.73  -354.492028    3      1      
iter:   5  20:52:20  -4.35  -3.45  -354.487204    3      1      
iter:   6  20:57:17  -4.88  -3.66  -354.486673    3      1      
iter:   7  21:02:14  -5.18  -3.84  -354.486006    2      1      
iter:   8  21:07:11  -5.62  -4.22  -354.485871    3      1      
iter:   9  21:12:08  -5.84  -4.27  -354.485906    2      1      
iter:  10  21:17:05  -6.29  -4.24  -354.485794    2      1      
iter:  11  21:22:03  -6.33  -4.44  -354.485295    3      1      
iter:  12  21:27:01  -6.55  -4.17  -354.486323    2      1      
iter:  13  21:31:59  -6.43  -3.98  -354.485772    2      1      
iter:  14  21:36:57  -6.71  -4.42  -354.485713    2      1      
iter:  15  21:41:53  -6.97  -4.86  -354.485696    2      1      
iter:  16  21:46:50  -7.32  -4.89  -354.485730    2      1      
iter:  17  21:51:48  -7.53  -4.94  -354.485605    2      1      

Converged after 17 iterations.

Dipole moment: (-53.562153, -53.528839, 0.182641) |e|*Ang

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

Kinetic:        +56.031486
Potential:     -257.576324
External:        +0.000000
XC:            -173.598166
Entropy (-ST):   -2.036719
Local:          +21.675758
--------------------------
Free energy:   -355.503964
Extrapolated:  -354.485605

Fermi level: -6.70405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77233    0.14764
  0   342     -6.75627    0.13948
  0   343     -6.72874    0.12476
  0   344     -6.67148    0.09317

  1   341     -6.71602    0.23550
  1   342     -6.69081    0.20754
  1   343     -6.68513    0.20127
  1   344     -6.66986    0.18460



Forces in eV/Ang:
  0 O    -0.00005   -0.02205    0.89620
  1 Pd    0.00002    0.00194   -0.14575
  2 Pd   -0.00000    0.03896    0.33806
  3 O    -1.44128   -0.00117   -0.72904
  4 O     1.44137   -0.00127   -0.72902
  5 O    -0.00018   -0.06482   -1.18366
  6 O     0.00035    0.00103    1.09588
  7 Pd   -0.00239   -0.02974    0.25393
  8 Pd   -0.00042    0.17612    0.71056
  9 O    -1.18788    0.00166    0.09307
 10 O     1.18803    0.00174    0.09485
 11 O     0.00382    0.04995   -0.37653
 12 O    -0.00228   -0.21161   -0.05397
 13 Pd   -0.00414    0.00174   -0.23247
 14 Pd    0.00197   -0.01901   -0.00769
 15 O    -0.00266    0.01022    0.02392
 16 O     0.00109    0.01012   -0.00028
 17 O    -0.01749    0.04680   -0.04672
 18 O    -0.00828    0.00024    0.00600
 19 Pd    0.00621    0.00801    0.03698
 20 Ir    0.00478   -0.29368   -1.32835
 21 O    -0.23647    0.30308    0.30483
 22 O     0.26484    0.31701    0.32265
 23 O     0.00312    0.00607    0.01586
 24 O     0.00016    0.00022    0.87846
 25 Pd    0.00016   -0.02530   -0.15014
 26 Pd    0.00025   -0.00188    0.34813
 27 O    -1.44834    0.01603   -0.72887
 28 O     1.44860    0.01603   -0.72873
 29 O     0.00022    0.02661   -1.18952
 30 O    -0.00044   -0.00431    1.13263
 31 Pd    0.00099   -0.00565    0.23133
 32 Pd   -0.00390   -0.08336    0.46825
 33 O    -1.19918   -0.00562    0.07508
 34 O     1.19874   -0.00612    0.07350
 35 O    -0.00030   -0.03189   -0.35103
 36 O     0.00722    0.07005    0.22172
 37 Pd    0.00181    0.08527   -0.15392
 38 Pd   -0.00109   -0.02325    0.00109
 39 O     0.03555    0.00749    0.02252
 40 O    -0.03956    0.01091    0.01206
 41 O    -0.01302   -0.12342   -0.14670
 42 O    -0.00524    0.00620    0.01744
 43 Pd   -0.02151   -0.00154   -0.16447
 44 Pd   -0.01997    0.16912   -1.27723
 45 O    -0.36331    0.08829    0.75997
 46 O     0.39412    0.11586    0.80660
 47 O     0.00689    0.02003    0.05759
 48 O    -0.00036    0.01506    0.89623
 49 Pd    0.00012    0.03806   -0.14145
 50 Pd   -0.00035   -0.03821    0.34245
 51 O    -1.45033   -0.01399   -0.73160
 52 O     1.45035   -0.01386   -0.73159
 53 O     0.00112    0.00430   -1.21386
 54 O     0.00048    0.00998    1.08701
 55 Pd   -0.00100    0.01423    0.26374
 56 Pd   -0.00189    0.00317    0.51598
 57 O    -1.19631    0.01616    0.09025
 58 O     1.19647    0.01648    0.09026
 59 O    -0.00112    0.02814   -0.36297
 60 O    -0.00530    0.08705   -0.17724
 61 Pd    0.00930   -0.03051   -0.19086
 62 Pd    0.00175    0.00683   -0.00252
 63 O     0.01646    0.01012    0.01135
 64 O    -0.02016    0.00871    0.00711
 65 O     0.01216   -0.02223    0.00382
 66 O     0.00379    0.00925   -0.02655
 67 Pd   -0.01319   -0.05030   -0.11977
 68 Pd    0.00412    0.07273   -0.07408
 69 O    -0.13765   -0.32753    0.49639
 70 O     0.19080   -0.42462    0.50491
 71 O     0.00481   -0.00047    0.01069
 72 N    -0.08428   -1.47208    0.04081
 73 N     0.02716    1.89707   -0.05883
 74 O     0.02351   -0.50135   -0.05262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           OPd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.051228    2.322345   24.977458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229502    3.409869   24.746445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.374954    4.587756   24.545322    ( 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  22:44:46  -3.26   +inf  -354.496079    3      1      
iter:   2  22:49:44  -3.63  -3.06  -354.842675    3      1      
iter:   3  22:54:41  -3.95  -2.25  -354.485509    3      1      
iter:   4  22:59:39  -4.44  -3.15  -354.482372    3      1      
iter:   5  23:04:38  -4.90  -4.02  -354.480950    3      1      
iter:   6  23:09:36  -4.97  -4.02  -354.480933    2      1      
iter:   7  23:14:33  -5.50  -4.16  -354.481374    2      1      
iter:   8  23:19:30  -5.79  -4.34  -354.481099    2      1      
iter:   9  23:24:28  -6.15  -4.52  -354.481126    2      1      
iter:  10  23:29:27  -6.32  -4.19  -354.481988    2      1      
iter:  11  23:34:27  -6.38  -3.84  -354.480941    3      1      
iter:  12  23:39:27  -6.30  -4.40  -354.481105    2      1      
iter:  13  23:44:27  -6.64  -4.77  -354.481143    2      1      
iter:  14  23:49:27  -6.97  -4.87  -354.481133    2      1      
iter:  15  23:54:27  -7.36  -5.02  -354.481161    2      1      
iter:  16  23:59:28  -7.63  -4.81  -354.481315    2      1      

Converged after 16 iterations.

Dipole moment: (-53.561929, -53.529839, 0.181056) |e|*Ang

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

Kinetic:        +56.137987
Potential:     -257.664831
External:        +0.000000
XC:            -173.613849
Entropy (-ST):   -2.036231
Local:          +21.677495
--------------------------
Free energy:   -355.499430
Extrapolated:  -354.481315

Fermi level: -6.70500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77326    0.14762
  0   342     -6.75719    0.13946
  0   343     -6.72966    0.12474
  0   344     -6.67232    0.09312

  1   341     -6.71716    0.23572
  1   342     -6.69186    0.20764
  1   343     -6.68633    0.20154
  1   344     -6.67070    0.18448



Forces in eV/Ang:
  0 O    -0.00005   -0.02207    0.89618
  1 Pd    0.00002    0.00222   -0.14682
  2 Pd   -0.00000    0.03901    0.33711
  3 O    -1.44108   -0.00099   -0.72947
  4 O     1.44117   -0.00109   -0.72945
  5 O    -0.00019   -0.06484   -1.18471
  6 O     0.00034    0.00107    1.09813
  7 Pd   -0.00239   -0.02946    0.25560
  8 Pd   -0.00042    0.17622    0.71164
  9 O    -1.18771    0.00189    0.09318
 10 O     1.18786    0.00196    0.09495
 11 O     0.00388    0.05000   -0.37569
 12 O    -0.00228   -0.21133   -0.05290
 13 Pd   -0.00411    0.00269   -0.22935
 14 Pd    0.00188   -0.01896   -0.00466
 15 O    -0.00259    0.01040    0.02450
 16 O     0.00104    0.01028    0.00033
 17 O    -0.01719    0.04641   -0.04278
 18 O    -0.00869    0.00021    0.00527
 19 Pd    0.00618    0.00694    0.03913
 20 Ir    0.00518   -0.29239   -1.33113
 21 O    -0.23795    0.30228    0.30810
 22 O     0.26632    0.31599    0.32596
 23 O     0.00332    0.00633    0.01695
 24 O     0.00015    0.00014    0.87835
 25 Pd    0.00016   -0.02553   -0.15120
 26 Pd    0.00026   -0.00214    0.34712
 27 O    -1.44817    0.01587   -0.72927
 28 O     1.44844    0.01587   -0.72913
 29 O     0.00023    0.02655   -1.19073
 30 O    -0.00045   -0.00454    1.13541
 31 Pd    0.00100   -0.00589    0.23302
 32 Pd   -0.00390   -0.08367    0.46957
 33 O    -1.19906   -0.00584    0.07516
 34 O     1.19861   -0.00632    0.07358
 35 O    -0.00030   -0.03223   -0.35027
 36 O     0.00716    0.06939    0.22242
 37 Pd    0.00186    0.08384   -0.15025
 38 Pd   -0.00108   -0.02354    0.00400
 39 O     0.03554    0.00730    0.02347
 40 O    -0.03957    0.01072    0.01297
 41 O    -0.01288   -0.12389   -0.13610
 42 O    -0.00528    0.00648    0.01713
 43 Pd   -0.02146   -0.00011   -0.16208
 44 Pd   -0.02032    0.16880   -1.27381
 45 O    -0.36499    0.08937    0.76453
 46 O     0.39556    0.11704    0.81056
 47 O     0.00664    0.01976    0.05772
 48 O    -0.00035    0.01518    0.89609
 49 Pd    0.00012    0.03801   -0.14261
 50 Pd   -0.00035   -0.03799    0.34142
 51 O    -1.45008   -0.01402   -0.73215
 52 O     1.45010   -0.01390   -0.73214
 53 O     0.00112    0.00441   -1.21499
 54 O     0.00047    0.01016    1.08982
 55 Pd   -0.00100    0.01420    0.26544
 56 Pd   -0.00189    0.00338    0.51718
 57 O    -1.19619    0.01612    0.09033
 58 O     1.19635    0.01644    0.09033
 59 O    -0.00117    0.02842   -0.36212
 60 O    -0.00532    0.08710   -0.17652
 61 Pd    0.00930   -0.03019   -0.18742
 62 Pd    0.00182    0.00703    0.00035
 63 O     0.01660    0.01009    0.01207
 64 O    -0.02029    0.00872    0.00784
 65 O     0.01183   -0.02117    0.01051
 66 O     0.00413    0.00907   -0.02694
 67 Pd   -0.01307   -0.05065   -0.11822
 68 Pd    0.00410    0.07134   -0.07230
 69 O    -0.13978   -0.32872    0.49165
 70 O     0.19278   -0.42576    0.50002
 71 O     0.00478   -0.00035    0.01113
 72 N    -0.08094   -1.57644    0.06530
 73 N     0.01488    2.07661   -0.04139
 74 O     0.03490   -0.55755   -0.06892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           OPd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr OPd   O         
       Pd   O     O  O             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.054820    2.326717   24.989567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231305    3.410695   24.745270    ( 0.0000,  0.0000,  0.0000)
  74 O      3.369073    4.589892   24.540603    ( 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  01:00:10  -3.21   +inf  -354.755306    3      1      
iter:   2  01:05:07  -2.30  -2.30  -366.791304    3      1      
iter:   3  01:10:05  -2.81  -1.57  -354.772725    4      1      
iter:   4  01:15:04  -3.14  -2.34  -354.493844    3      1      
iter:   5  01:20:02  -3.84  -3.10  -354.480135    3      1      
iter:   6  01:25:00  -4.56  -3.36  -354.479476    3      1      
iter:   7  01:29:58  -4.88  -3.55  -354.477399    3      1      
iter:   8  01:34:56  -5.23  -3.80  -354.476666    2      1      
iter:   9  01:39:53  -5.70  -3.94  -354.476541    2      1      
iter:  10  01:44:50  -5.91  -3.93  -354.476563    3      1      
iter:  11  01:49:49  -6.20  -3.88  -354.475974    3      1      
iter:  12  01:54:49  -6.40  -4.12  -354.476887    2      1      
iter:  13  01:59:48  -6.70  -3.85  -354.476216    2      1      
iter:  14  02:04:47  -6.68  -4.14  -354.475835    2      1      
iter:  15  02:09:45  -6.60  -4.54  -354.475886    2      1      
iter:  16  02:14:44  -6.71  -4.74  -354.475872    2      1      
iter:  17  02:19:43  -7.23  -4.62  -354.475780    2      1      
iter:  18  02:24:42  -7.38  -4.80  -354.475963    2      1      
iter:  19  02:29:41  -7.71  -4.83  -354.475907    2      1      

Converged after 19 iterations.

Dipole moment: (-53.561728, -53.531022, 0.181200) |e|*Ang

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

Kinetic:        +56.124030
Potential:     -257.648813
External:        +0.000000
XC:            -173.611147
Entropy (-ST):   -2.036555
Local:          +21.678300
--------------------------
Free energy:   -355.494185
Extrapolated:  -354.475907

Fermi level: -6.70547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77368    0.14760
  0   342     -6.75770    0.13948
  0   343     -6.73017    0.12476
  0   344     -6.67285    0.09315

  1   341     -6.71748    0.23555
  1   342     -6.69218    0.20748
  1   343     -6.68661    0.20133
  1   344     -6.67128    0.18460



Forces in eV/Ang:
  0 O    -0.00005   -0.02203    0.89483
  1 Pd    0.00003    0.00211   -0.14592
  2 Pd   -0.00000    0.03902    0.33662
  3 O    -1.44028   -0.00106   -0.72911
  4 O     1.44037   -0.00117   -0.72909
  5 O    -0.00018   -0.06482   -1.18351
  6 O     0.00035    0.00109    1.09595
  7 Pd   -0.00239   -0.02947    0.25430
  8 Pd   -0.00042    0.17625    0.71046
  9 O    -1.18759    0.00189    0.09344
 10 O     1.18774    0.00197    0.09522
 11 O     0.00383    0.05004   -0.37596
 12 O    -0.00226   -0.21122   -0.05383
 13 Pd   -0.00415    0.00229   -0.23169
 14 Pd    0.00193   -0.01896   -0.00705
 15 O    -0.00277    0.01047    0.02445
 16 O     0.00122    0.01037    0.00025
 17 O    -0.01753    0.04683   -0.04703
 18 O    -0.00838    0.00036    0.00593
 19 Pd    0.00610    0.00793    0.03717
 20 Ir    0.00536   -0.29333   -1.33152
 21 O    -0.23717    0.30356    0.30696
 22 O     0.26541    0.31737    0.32480
 23 O     0.00352    0.00653    0.01846
 24 O     0.00016    0.00018    0.87712
 25 Pd    0.00016   -0.02540   -0.15026
 26 Pd    0.00025   -0.00202    0.34665
 27 O    -1.44736    0.01594   -0.72891
 28 O     1.44763    0.01594   -0.72877
 29 O     0.00023    0.02658   -1.18971
 30 O    -0.00044   -0.00451    1.13289
 31 Pd    0.00100   -0.00585    0.23172
 32 Pd   -0.00390   -0.08359    0.46839
 33 O    -1.19891   -0.00581    0.07541
 34 O     1.19847   -0.00630    0.07382
 35 O    -0.00031   -0.03214   -0.35042
 36 O     0.00725    0.07012    0.22124
 37 Pd    0.00186    0.08405   -0.15296
 38 Pd   -0.00107   -0.02364    0.00191
 39 O     0.03545    0.00730    0.02292
 40 O    -0.03946    0.01071    0.01248
 41 O    -0.01298   -0.12369   -0.14220
 42 O    -0.00523    0.00619    0.01748
 43 Pd   -0.02134   -0.00065   -0.16354
 44 Pd   -0.02057    0.16805   -1.27138
 45 O    -0.36397    0.08756    0.76166
 46 O     0.39474    0.11508    0.80820
 47 O     0.00646    0.01961    0.05879
 48 O    -0.00036    0.01509    0.89483
 49 Pd    0.00012    0.03798   -0.14174
 50 Pd   -0.00035   -0.03812    0.34094
 51 O    -1.44933   -0.01402   -0.73171
 52 O     1.44935   -0.01389   -0.73170
 53 O     0.00111    0.00433   -1.21393
 54 O     0.00048    0.01011    1.08734
 55 Pd   -0.00100    0.01416    0.26410
 56 Pd   -0.00189    0.00328    0.51590
 57 O    -1.19600    0.01610    0.09054
 58 O     1.19617    0.01642    0.09054
 59 O    -0.00113    0.02830   -0.36237
 60 O    -0.00531    0.08654   -0.17739
 61 Pd    0.00933   -0.02993   -0.18994
 62 Pd    0.00176    0.00714   -0.00176
 63 O     0.01639    0.01005    0.01158
 64 O    -0.02009    0.00865    0.00734
 65 O     0.01214   -0.02151    0.00446
 66 O     0.00389    0.00918   -0.02657
 67 Pd   -0.01308   -0.05094   -0.11886
 68 Pd    0.00417    0.07150   -0.07187
 69 O    -0.13799   -0.32690    0.49742
 70 O     0.19115   -0.42397    0.50581
 71 O     0.00483   -0.00035    0.01240
 72 N    -0.08952   -1.67872    0.06526
 73 N     0.00381    2.23905   -0.02660
 74 O     0.04899   -0.62431   -0.08813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           OPd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.057929    2.330676   25.000839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232875    3.411710   24.744040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.363447    4.591689   24.535854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:08:00  -3.32   +inf  -354.477759    3      1      
iter:   2  03:12:57  -3.63  -3.06  -354.948018    3      1      
iter:   3  03:17:55  -3.97  -2.22  -354.472549    3      1      
iter:   4  03:22:52  -4.54  -3.52  -354.473273    3      1      
iter:   5  03:27:51  -4.99  -4.02  -354.471945    3      1      
iter:   6  03:32:48  -5.09  -4.17  -354.471912    2      1      
iter:   7  03:37:46  -5.54  -4.25  -354.472051    2      1      
iter:   8  03:42:43  -5.91  -4.38  -354.472024    2      1      
iter:   9  03:47:40  -6.29  -4.58  -354.472236    2      1      
iter:  10  03:52:40  -6.56  -4.15  -354.471979    2      1      
iter:  11  03:57:39  -6.39  -4.35  -354.471940    2      1      
iter:  12  04:02:37  -6.50  -4.70  -354.472082    2      1      
iter:  13  04:07:35  -7.09  -4.91  -354.471884    2      1      
iter:  14  04:12:33  -7.37  -4.73  -354.472010    2      1      
iter:  15  04:17:30  -7.80  -5.20  -354.472018    2      1      

Converged after 15 iterations.

Dipole moment: (-53.561396, -53.531699, 0.180651) |e|*Ang

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

Kinetic:        +56.191708
Potential:     -257.709520
External:        +0.000000
XC:            -173.616034
Entropy (-ST):   -2.036527
Local:          +21.680092
--------------------------
Free energy:   -355.490282
Extrapolated:  -354.472018

Fermi level: -6.70587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77403    0.14757
  0   342     -6.75805    0.13946
  0   343     -6.73059    0.12477
  0   344     -6.67334    0.09319

  1   341     -6.71794    0.23561
  1   342     -6.69255    0.20743
  1   343     -6.68699    0.20130
  1   344     -6.67163    0.18454



Forces in eV/Ang:
  0 O    -0.00005   -0.02208    0.89619
  1 Pd    0.00003    0.00189   -0.14689
  2 Pd   -0.00000    0.03898    0.33733
  3 O    -1.44140   -0.00120   -0.72921
  4 O     1.44148   -0.00130   -0.72919
  5 O    -0.00019   -0.06484   -1.18409
  6 O     0.00035    0.00105    1.09456
  7 Pd   -0.00239   -0.02968    0.25384
  8 Pd   -0.00042    0.17622    0.71020
  9 O    -1.18790    0.00170    0.09259
 10 O     1.18805    0.00178    0.09437
 11 O     0.00383    0.04998   -0.37690
 12 O    -0.00228   -0.21123   -0.05392
 13 Pd   -0.00416    0.00244   -0.23191
 14 Pd    0.00193   -0.01904   -0.00706
 15 O    -0.00258    0.01030    0.02374
 16 O     0.00104    0.01019   -0.00046
 17 O    -0.01758    0.04689   -0.04733
 18 O    -0.00835    0.00025    0.00566
 19 Pd    0.00608    0.00707    0.03766
 20 Ir    0.00551   -0.29312   -1.32934
 21 O    -0.23663    0.30310    0.30651
 22 O     0.26487    0.31684    0.32462
 23 O     0.00375    0.00657    0.02014
 24 O     0.00016    0.00025    0.87845
 25 Pd    0.00016   -0.02523   -0.15126
 26 Pd    0.00026   -0.00191    0.34744
 27 O    -1.44847    0.01605   -0.72903
 28 O     1.44874    0.01605   -0.72889
 29 O     0.00022    0.02654   -1.19016
 30 O    -0.00045   -0.00433    1.13124
 31 Pd    0.00099   -0.00568    0.23130
 32 Pd   -0.00390   -0.08331    0.46840
 33 O    -1.19922   -0.00566    0.07458
 34 O     1.19878   -0.00615    0.07299
 35 O    -0.00030   -0.03197   -0.35144
 36 O     0.00720    0.07011    0.22090
 37 Pd    0.00187    0.08341   -0.15308
 38 Pd   -0.00108   -0.02341    0.00156
 39 O     0.03562    0.00742    0.02246
 40 O    -0.03962    0.01083    0.01197
 41 O    -0.01295   -0.12308   -0.13928
 42 O    -0.00528    0.00623    0.01726
 43 Pd   -0.02127    0.00024   -0.16253
 44 Pd   -0.02059    0.16766   -1.27094
 45 O    -0.36345    0.08758    0.76242
 46 O     0.39424    0.11488    0.80898
 47 O     0.00603    0.01955    0.05863
 48 O    -0.00035    0.01506    0.89620
 49 Pd    0.00012    0.03803   -0.14261
 50 Pd   -0.00035   -0.03820    0.34175
 51 O    -1.45046   -0.01399   -0.73175
 52 O     1.45048   -0.01387   -0.73174
 53 O     0.00112    0.00439   -1.21441
 54 O     0.00048    0.00998    1.08560
 55 Pd   -0.00099    0.01420    0.26365
 56 Pd   -0.00189    0.00306    0.51577
 57 O    -1.19638    0.01614    0.08972
 58 O     1.19654    0.01646    0.08972
 59 O    -0.00113    0.02819   -0.36340
 60 O    -0.00530    0.08654   -0.17753
 61 Pd    0.00936   -0.02956   -0.19048
 62 Pd    0.00175    0.00699   -0.00208
 63 O     0.01651    0.01011    0.01127
 64 O    -0.02022    0.00872    0.00703
 65 O     0.01207   -0.02175    0.00587
 66 O     0.00388    0.00924   -0.02669
 67 Pd   -0.01313   -0.05085   -0.11780
 68 Pd    0.00414    0.07121   -0.07208
 69 O    -0.13801   -0.32705    0.49476
 70 O     0.19123   -0.42404    0.50316
 71 O     0.00480   -0.00026    0.01238
 72 N    -0.08286   -1.69745    0.10484
 73 N    -0.01475    2.31159    0.00478
 74 O     0.05919   -0.66609   -0.11417

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           OPd   O   PdO           
             O     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.060997    2.334491   25.012297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.234576    3.412350   24.742916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.357752    4.593311   24.531148    ( 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  05:11:36  -3.31   +inf  -354.467442    2      1      
iter:   2  05:16:34  -3.89  -3.35  -354.591119    3      1      
iter:   3  05:21:31  -4.29  -2.52  -354.468782    2      1      
iter:   4  05:26:29  -4.76  -3.85  -354.467651    3      1      
iter:   5  05:31:26  -5.02  -4.04  -354.467679    2      1      
iter:   6  05:36:25  -5.14  -4.33  -354.467765    2      1      
iter:   7  05:41:24  -5.62  -4.24  -354.467794    2      1      
iter:   8  05:46:22  -6.01  -4.43  -354.467592    2      1      
iter:   9  05:51:20  -6.14  -4.54  -354.468261    2      1      
iter:  10  05:56:18  -6.21  -4.04  -354.467572    2      1      
iter:  11  06:01:16  -6.42  -4.07  -354.467534    2      1      
iter:  12  06:06:14  -6.91  -4.68  -354.467605    2      1      
iter:  13  06:11:12  -7.33  -4.96  -354.467619    2      1      
iter:  14  06:16:09  -7.72  -4.90  -354.467581    2      1      

Converged after 14 iterations.

Dipole moment: (-53.561158, -53.532664, 0.180501) |e|*Ang

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

Kinetic:        +56.191375
Potential:     -257.712007
External:        +0.000000
XC:            -173.609703
Entropy (-ST):   -2.036663
Local:          +21.681085
--------------------------
Free energy:   -355.485912
Extrapolated:  -354.467581

Fermi level: -6.70597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77410    0.14756
  0   342     -6.75816    0.13946
  0   343     -6.73068    0.12477
  0   344     -6.67340    0.09317

  1   341     -6.71795    0.23552
  1   342     -6.69258    0.20736
  1   343     -6.68703    0.20123
  1   344     -6.67179    0.18461



Forces in eV/Ang:
  0 O    -0.00005   -0.02208    0.89644
  1 Pd    0.00003    0.00193   -0.14630
  2 Pd   -0.00000    0.03899    0.33803
  3 O    -1.44155   -0.00117   -0.72895
  4 O     1.44164   -0.00127   -0.72893
  5 O    -0.00019   -0.06485   -1.18376
  6 O     0.00035    0.00104    1.09464
  7 Pd   -0.00239   -0.02967    0.25402
  8 Pd   -0.00042    0.17623    0.71041
  9 O    -1.18792    0.00168    0.09278
 10 O     1.18807    0.00176    0.09455
 11 O     0.00382    0.04998   -0.37693
 12 O    -0.00227   -0.21115   -0.05389
 13 Pd   -0.00418    0.00242   -0.23268
 14 Pd    0.00194   -0.01906   -0.00794
 15 O    -0.00254    0.01024    0.02349
 16 O     0.00101    0.01014   -0.00071
 17 O    -0.01771    0.04705   -0.04936
 18 O    -0.00823    0.00029    0.00558
 19 Pd    0.00610    0.00692    0.03743
 20 Ir    0.00552   -0.29316   -1.32726
 21 O    -0.23632    0.30330    0.30640
 22 O     0.26447    0.31709    0.32473
 23 O     0.00401    0.00671    0.02185
 24 O     0.00016    0.00021    0.87870
 25 Pd    0.00016   -0.02525   -0.15068
 26 Pd    0.00026   -0.00191    0.34817
 27 O    -1.44862    0.01603   -0.72877
 28 O     1.44889    0.01604   -0.72863
 29 O     0.00022    0.02654   -1.18974
 30 O    -0.00045   -0.00433    1.13141
 31 Pd    0.00099   -0.00568    0.23147
 32 Pd   -0.00390   -0.08322    0.46879
 33 O    -1.19924   -0.00564    0.07476
 34 O     1.19880   -0.00613    0.07317
 35 O    -0.00030   -0.03193   -0.35146
 36 O     0.00722    0.07019    0.22083
 37 Pd    0.00189    0.08304   -0.15399
 38 Pd   -0.00108   -0.02328    0.00070
 39 O     0.03569    0.00746    0.02215
 40 O    -0.03969    0.01088    0.01166
 41 O    -0.01298   -0.12267   -0.14001
 42 O    -0.00532    0.00617    0.01711
 43 Pd   -0.02126    0.00054   -0.16221
 44 Pd   -0.02040    0.16687   -1.26991
 45 O    -0.36301    0.08688    0.76224
 46 O     0.39390    0.11388    0.80883
 47 O     0.00553    0.01921    0.05893
 48 O    -0.00035    0.01512    0.89644
 49 Pd    0.00011    0.03802   -0.14201
 50 Pd   -0.00035   -0.03820    0.34250
 51 O    -1.45062   -0.01400   -0.73145
 52 O     1.45064   -0.01388   -0.73144
 53 O     0.00111    0.00438   -1.21398
 54 O     0.00048    0.00999    1.08579
 55 Pd   -0.00099    0.01420    0.26391
 56 Pd   -0.00189    0.00297    0.51608
 57 O    -1.19641    0.01615    0.08994
 58 O     1.19657    0.01647    0.08994
 59 O    -0.00111    0.02814   -0.36346
 60 O    -0.00529    0.08643   -0.17742
 61 Pd    0.00939   -0.02922   -0.19125
 62 Pd    0.00172    0.00688   -0.00294
 63 O     0.01653    0.01013    0.01105
 64 O    -0.02024    0.00874    0.00680
 65 O     0.01210   -0.02199    0.00446
 66 O     0.00381    0.00924   -0.02674
 67 Pd   -0.01332   -0.05087   -0.11790
 68 Pd    0.00418    0.07101   -0.07219
 69 O    -0.13750   -0.32634    0.49531
 70 O     0.19090   -0.42316    0.50353
 71 O     0.00479    0.00001    0.01284
 72 N    -0.08299   -1.76922    0.06622
 73 N    -0.03445    2.41302    0.02471
 74 O     0.07010   -0.72034   -0.12948

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.063113    2.337921   25.021955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236081    3.412735   24.741394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.352245    4.594417   24.526603    ( 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  07:09:48  -3.40   +inf  -354.476620    3      1      
iter:   2  07:14:45  -3.70  -3.08  -354.820444    3      1      
iter:   3  07:19:42  -4.05  -2.25  -354.464940    3      1      
iter:   4  07:24:40  -4.58  -3.25  -354.463943    3      1      
iter:   5  07:29:38  -5.08  -4.14  -354.463117    2      1      
iter:   6  07:34:36  -5.18  -4.26  -354.463054    2      1      
iter:   7  07:39:34  -5.59  -4.19  -354.463305    2      1      
iter:   8  07:44:32  -6.00  -4.44  -354.462977    2      1      
iter:   9  07:49:29  -6.38  -4.55  -354.463228    2      1      
iter:  10  07:54:26  -6.62  -4.28  -354.463042    2      1      
iter:  11  07:59:24  -6.59  -4.27  -354.462942    2      1      
iter:  12  08:04:22  -6.59  -4.65  -354.463113    2      1      
iter:  13  08:09:20  -6.91  -4.75  -354.462931    2      1      
iter:  14  08:14:17  -7.27  -4.64  -354.462987    2      1      
iter:  15  08:19:14  -7.64  -4.98  -354.463097    2      1      

Converged after 15 iterations.

Dipole moment: (-53.560815, -53.532947, 0.179800) |e|*Ang

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

Kinetic:        +56.210508
Potential:     -257.729362
External:        +0.000000
XC:            -173.608049
Entropy (-ST):   -2.036386
Local:          +21.681999
--------------------------
Free energy:   -355.481290
Extrapolated:  -354.463097

Fermi level: -6.70639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77445    0.14753
  0   342     -6.75862    0.13948
  0   343     -6.73109    0.12476
  0   344     -6.67381    0.09317

  1   341     -6.71847    0.23562
  1   342     -6.69303    0.20739
  1   343     -6.68754    0.20134
  1   344     -6.67217    0.18457



Forces in eV/Ang:
  0 O    -0.00005   -0.02208    0.89641
  1 Pd    0.00003    0.00254   -0.14655
  2 Pd   -0.00000    0.03902    0.33762
  3 O    -1.44140   -0.00073   -0.72920
  4 O     1.44148   -0.00083   -0.72918
  5 O    -0.00020   -0.06485   -1.18427
  6 O     0.00034    0.00107    1.09525
  7 Pd   -0.00239   -0.02912    0.25483
  8 Pd   -0.00042    0.17629    0.71086
  9 O    -1.18793    0.00222    0.09314
 10 O     1.18808    0.00230    0.09492
 11 O     0.00385    0.05002   -0.37586
 12 O    -0.00227   -0.21098   -0.05289
 13 Pd   -0.00417    0.00330   -0.23066
 14 Pd    0.00190   -0.01902   -0.00638
 15 O    -0.00257    0.01066    0.02426
 16 O     0.00104    0.01056    0.00007
 17 O    -0.01757    0.04693   -0.04699
 18 O    -0.00841    0.00033    0.00608
 19 Pd    0.00602    0.00682    0.03845
 20 Ir    0.00577   -0.29286   -1.33107
 21 O    -0.23704    0.30331    0.30852
 22 O     0.26517    0.31699    0.32673
 23 O     0.00409    0.00671    0.02144
 24 O     0.00016   -0.00000    0.87841
 25 Pd    0.00016   -0.02582   -0.15092
 26 Pd    0.00026   -0.00245    0.34742
 27 O    -1.44848    0.01560   -0.72900
 28 O     1.44874    0.01560   -0.72886
 29 O     0.00023    0.02648   -1.19030
 30 O    -0.00045   -0.00489    1.13315
 31 Pd    0.00099   -0.00620    0.23229
 32 Pd   -0.00391   -0.08396    0.46959
 33 O    -1.19927   -0.00618    0.07510
 34 O     1.19883   -0.00666    0.07351
 35 O    -0.00030   -0.03255   -0.35039
 36 O     0.00718    0.06958    0.22161
 37 Pd    0.00192    0.08180   -0.15170
 38 Pd   -0.00108   -0.02386    0.00243
 39 O     0.03565    0.00706    0.02307
 40 O    -0.03966    0.01048    0.01257
 41 O    -0.01295   -0.12314   -0.13451
 42 O    -0.00534    0.00628    0.01769
 43 Pd   -0.02123    0.00100   -0.16171
 44 Pd   -0.02068    0.16671   -1.26978
 45 O    -0.36363    0.08712    0.76444
 46 O     0.39442    0.11410    0.81058
 47 O     0.00519    0.01900    0.05810
 48 O    -0.00035    0.01534    0.89614
 49 Pd    0.00012    0.03798   -0.14253
 50 Pd   -0.00035   -0.03770    0.34175
 51 O    -1.45031   -0.01402   -0.73200
 52 O     1.45033   -0.01390   -0.73199
 53 O     0.00111    0.00448   -1.21448
 54 O     0.00048    0.01053    1.08755
 55 Pd   -0.00099    0.01417    0.26484
 56 Pd   -0.00189    0.00366    0.51678
 57 O    -1.19635    0.01611    0.09022
 58 O     1.19651    0.01642    0.09021
 59 O    -0.00114    0.02874   -0.36233
 60 O    -0.00530    0.08674   -0.17660
 61 Pd    0.00940   -0.02896   -0.18904
 62 Pd    0.00175    0.00740   -0.00123
 63 O     0.01659    0.01009    0.01194
 64 O    -0.02030    0.00871    0.00769
 65 O     0.01202   -0.02121    0.00758
 66 O     0.00394    0.00915   -0.02621
 67 Pd   -0.01325   -0.05117   -0.11709
 68 Pd    0.00416    0.07051   -0.07133
 69 O    -0.13813   -0.32682    0.49391
 70 O     0.19146   -0.42360    0.50190
 71 O     0.00479    0.00027    0.01261
 72 N    -0.06525   -1.81592    0.08484
 73 N    -0.05809    2.48399    0.05077
 74 O     0.09577   -0.73915   -0.14046

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.064704    2.341006   25.030764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.237433    3.412580   24.739814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347114    4.595481   24.522358    ( 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  08:59:17  -3.46   +inf  -354.485379    3      1      
iter:   2  09:04:16  -3.18  -2.76  -356.350207    3      1      
iter:   3  09:09:15  -3.58  -1.93  -354.468380    3      1      
iter:   4  09:14:14  -4.18  -3.17  -354.460127    3      1      
iter:   5  09:19:13  -4.74  -3.76  -354.458027    3      1      
iter:   6  09:24:13  -5.15  -3.90  -354.457707    3      1      
iter:   7  09:29:12  -5.47  -4.12  -354.457372    2      1      
iter:   8  09:34:10  -6.00  -4.37  -354.457421    2      1      
iter:   9  09:39:09  -6.29  -4.48  -354.457558    2      1      
iter:  10  09:44:09  -6.57  -4.23  -354.457312    2      1      
iter:  11  09:49:09  -6.53  -4.62  -354.457240    2      1      
iter:  12  09:54:07  -6.61  -4.58  -354.457278    2      1      
iter:  13  09:59:06  -7.13  -4.82  -354.457300    2      1      
iter:  14  10:04:04  -7.51  -4.94  -354.457261    2      1      

Converged after 14 iterations.

Dipole moment: (-53.560563, -53.534570, 0.180079) |e|*Ang

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

Kinetic:        +56.194737
Potential:     -257.716402
External:        +0.000000
XC:            -173.599246
Entropy (-ST):   -2.036576
Local:          +21.681938
--------------------------
Free energy:   -355.475550
Extrapolated:  -354.457261

Fermi level: -6.70638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77442    0.14751
  0   342     -6.75857    0.13946
  0   343     -6.73110    0.12477
  0   344     -6.67383    0.09318

  1   341     -6.71839    0.23554
  1   342     -6.69293    0.20730
  1   343     -6.68744    0.20123
  1   344     -6.67220    0.18460



Forces in eV/Ang:
  0 O    -0.00005   -0.02210    0.89624
  1 Pd    0.00003    0.00199   -0.14635
  2 Pd   -0.00000    0.03895    0.33765
  3 O    -1.44137   -0.00112   -0.72901
  4 O     1.44145   -0.00122   -0.72899
  5 O    -0.00019   -0.06486   -1.18388
  6 O     0.00035    0.00101    1.09478
  7 Pd   -0.00239   -0.02965    0.25389
  8 Pd   -0.00042    0.17622    0.71025
  9 O    -1.18790    0.00172    0.09282
 10 O     1.18805    0.00180    0.09460
 11 O     0.00382    0.04994   -0.37686
 12 O    -0.00226   -0.21096   -0.05375
 13 Pd   -0.00419    0.00267   -0.23233
 14 Pd    0.00193   -0.01909   -0.00781
 15 O    -0.00249    0.01027    0.02380
 16 O     0.00096    0.01018   -0.00040
 17 O    -0.01777    0.04723   -0.05012
 18 O    -0.00826    0.00035    0.00579
 19 Pd    0.00596    0.00658    0.03718
 20 Ir    0.00597   -0.29354   -1.33194
 21 O    -0.23635    0.30341    0.30763
 22 O     0.26443    0.31707    0.32589
 23 O     0.00414    0.00668    0.02256
 24 O     0.00016    0.00019    0.87842
 25 Pd    0.00016   -0.02534   -0.15076
 26 Pd    0.00026   -0.00195    0.34769
 27 O    -1.44843    0.01595   -0.72885
 28 O     1.44870    0.01595   -0.72871
 29 O     0.00022    0.02655   -1.19005
 30 O    -0.00045   -0.00438    1.13182
 31 Pd    0.00099   -0.00576    0.23136
 32 Pd   -0.00390   -0.08327    0.46904
 33 O    -1.19920   -0.00575    0.07476
 34 O     1.19876   -0.00623    0.07317
 35 O    -0.00030   -0.03198   -0.35126
 36 O     0.00723    0.07042    0.22037
 37 Pd    0.00192    0.08206   -0.15352
 38 Pd   -0.00107   -0.02337    0.00091
 39 O     0.03578    0.00739    0.02241
 40 O    -0.03978    0.01081    0.01192
 41 O    -0.01294   -0.12254   -0.13679
 42 O    -0.00531    0.00630    0.01719
 43 Pd   -0.02118    0.00140   -0.16264
 44 Pd   -0.02092    0.16657   -1.26858
 45 O    -0.36267    0.08645    0.76241
 46 O     0.39363    0.11334    0.80873
 47 O     0.00504    0.01912    0.05832
 48 O    -0.00035    0.01514    0.89618
 49 Pd    0.00011    0.03805   -0.14213
 50 Pd   -0.00035   -0.03812    0.34206
 51 O    -1.45037   -0.01396   -0.73162
 52 O     1.45039   -0.01384   -0.73161
 53 O     0.00111    0.00437   -1.21423
 54 O     0.00048    0.01007    1.08610
 55 Pd   -0.00099    0.01424    0.26381
 56 Pd   -0.00189    0.00307    0.51610
 57 O    -1.19633    0.01620    0.08993
 58 O     1.19649    0.01652    0.08993
 59 O    -0.00112    0.02822   -0.36325
 60 O    -0.00529    0.08603   -0.17756
 61 Pd    0.00942   -0.02859   -0.19097
 62 Pd    0.00173    0.00699   -0.00276
 63 O     0.01657    0.01016    0.01127
 64 O    -0.02028    0.00877    0.00702
 65 O     0.01210   -0.02172    0.00463
 66 O     0.00385    0.00905   -0.02661
 67 Pd   -0.01323   -0.05123   -0.11753
 68 Pd    0.00418    0.07011   -0.07206
 69 O    -0.13733   -0.32577    0.49546
 70 O     0.19073   -0.42257    0.50360
 71 O     0.00482    0.00018    0.01304
 72 N    -0.04685   -1.88962    0.10003
 73 N    -0.07778    2.61485    0.05262
 74 O     0.12545   -0.80027   -0.14600

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           O     O   PdO           
            Pd     Pd              
        O            O             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.065434    2.343379   25.038109    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238470    3.412260   24.737549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.342738    4.595850   24.518600    ( 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  10:58:21  -3.58   +inf  -354.458323    3      1      
iter:   2  11:03:20  -4.01  -3.30  -354.569938    3      1      
iter:   3  11:08:17  -4.33  -2.48  -354.452439    3      1      
iter:   4  11:13:14  -4.83  -3.49  -354.452762    3      1      
iter:   5  11:18:12  -5.26  -4.38  -354.452442    2      1      
iter:   6  11:23:10  -5.41  -4.54  -354.452595    2      1      
iter:   7  11:28:07  -5.70  -4.30  -354.452590    2      1      
iter:   8  11:33:05  -6.09  -4.59  -354.452356    2      1      
iter:   9  11:38:02  -6.45  -4.68  -354.452561    2      1      
iter:  10  11:42:58  -6.71  -4.45  -354.452483    2      1      
iter:  11  11:47:55  -6.77  -4.31  -354.452366    2      1      
iter:  12  11:52:52  -7.08  -4.87  -354.452442    2      1      
iter:  13  11:57:50  -7.45  -5.02  -354.452385    2      1      

Converged after 13 iterations.

Dipole moment: (-53.560355, -53.534943, 0.179684) |e|*Ang

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

Kinetic:        +56.172948
Potential:     -257.699268
External:        +0.000000
XC:            -173.590766
Entropy (-ST):   -2.036550
Local:          +21.682976
--------------------------
Free energy:   -355.470660
Extrapolated:  -354.452385

Fermi level: -6.70688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77484    0.14748
  0   342     -6.75907    0.13947
  0   343     -6.73161    0.12478
  0   344     -6.67438    0.09322

  1   341     -6.71892    0.23559
  1   342     -6.69338    0.20725
  1   343     -6.68790    0.20120
  1   344     -6.67267    0.18458



Forces in eV/Ang:
  0 O    -0.00005   -0.02198    0.89616
  1 Pd    0.00003    0.00243   -0.14666
  2 Pd   -0.00000    0.03921    0.33759
  3 O    -1.44159   -0.00080   -0.72915
  4 O     1.44168   -0.00091   -0.72913
  5 O    -0.00020   -0.06483   -1.18377
  6 O     0.00035    0.00128    1.09328
  7 Pd   -0.00239   -0.02921    0.25400
  8 Pd   -0.00042    0.17658    0.71020
  9 O    -1.18798    0.00214    0.09310
 10 O     1.18813    0.00222    0.09488
 11 O     0.00382    0.05024   -0.37609
 12 O    -0.00227   -0.21073   -0.05284
 13 Pd   -0.00420    0.00323   -0.23145
 14 Pd    0.00193   -0.01893   -0.00730
 15 O    -0.00250    0.01057    0.02418
 16 O     0.00098    0.01048   -0.00003
 17 O    -0.01784    0.04739   -0.04978
 18 O    -0.00819    0.00037    0.00652
 19 Pd    0.00591    0.00677    0.03797
 20 Ir    0.00602   -0.29331   -1.32983
 21 O    -0.23611    0.30384    0.30828
 22 O     0.26418    0.31748    0.32653
 23 O     0.00418    0.00686    0.02410
 24 O     0.00016    0.00003    0.87830
 25 Pd    0.00016   -0.02544   -0.15092
 26 Pd    0.00026   -0.00231    0.34755
 27 O    -1.44872    0.01585   -0.72886
 28 O     1.44898    0.01585   -0.72872
 29 O     0.00022    0.02646   -1.18983
 30 O    -0.00045   -0.00480    1.13052
 31 Pd    0.00099   -0.00588    0.23143
 32 Pd   -0.00391   -0.08374    0.46910
 33 O    -1.19933   -0.00588    0.07499
 34 O     1.19889   -0.00636    0.07340
 35 O    -0.00030   -0.03241   -0.35053
 36 O     0.00721    0.07007    0.22127
 37 Pd    0.00193    0.08142   -0.15260
 38 Pd   -0.00108   -0.02372    0.00134
 39 O     0.03577    0.00729    0.02281
 40 O    -0.03976    0.01071    0.01230
 41 O    -0.01296   -0.12250   -0.13504
 42 O    -0.00538    0.00615    0.01804
 43 Pd   -0.02122    0.00156   -0.16156
 44 Pd   -0.02078    0.16608   -1.26726
 45 O    -0.36255    0.08594    0.76375
 46 O     0.39357    0.11263    0.80984
 47 O     0.00453    0.01888    0.05898
 48 O    -0.00035    0.01521    0.89592
 49 Pd    0.00011    0.03771   -0.14248
 50 Pd   -0.00035   -0.03801    0.34180
 51 O    -1.45059   -0.01421   -0.73178
 52 O     1.45061   -0.01408   -0.73177
 53 O     0.00111    0.00445   -1.21395
 54 O     0.00048    0.01024    1.08531
 55 Pd   -0.00098    0.01395    0.26392
 56 Pd   -0.00189    0.00319    0.51617
 57 O    -1.19643    0.01589    0.09019
 58 O     1.19659    0.01621    0.09019
 59 O    -0.00111    0.02837   -0.36253
 60 O    -0.00528    0.08609   -0.17659
 61 Pd    0.00945   -0.02858   -0.19005
 62 Pd    0.00171    0.00718   -0.00223
 63 O     0.01659    0.00996    0.01186
 64 O    -0.02031    0.00857    0.00759
 65 O     0.01213   -0.02177    0.00547
 66 O     0.00378    0.00920   -0.02578
 67 Pd   -0.01336   -0.05146   -0.11627
 68 Pd    0.00417    0.07006   -0.07040
 69 O    -0.13705   -0.32573    0.49614
 70 O     0.19058   -0.42238    0.50403
 71 O     0.00476    0.00033    0.01390
 72 N    -0.04365   -1.90419    0.07070
 73 N    -0.10455    2.65432    0.08871
 74 O     0.16090   -0.82413   -0.16155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.065229    2.345642   25.043196    ( 0.0000,  0.0000,  0.0000)
  73 N      3.239267    3.410982   24.735255    ( 0.0000,  0.0000,  0.0000)
  74 O      3.339261    4.595794   24.515381    ( 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  13:00:25  -3.74   +inf  -354.478301    3      1      
iter:   2  13:05:24  -3.34  -2.83  -355.737534    3      1      
iter:   3  13:10:21  -3.69  -1.99  -354.449191    3      1      
iter:   4  13:15:17  -4.29  -3.13  -354.447644    3      1      
iter:   5  13:20:15  -5.01  -3.83  -354.445615    3      1      
iter:   6  13:25:12  -5.24  -3.95  -354.445220    2      1      
iter:   7  13:30:10  -5.71  -4.39  -354.445274    2      1      
iter:   8  13:35:09  -6.05  -4.41  -354.445144    2      1      
iter:   9  13:40:06  -6.35  -4.39  -354.445580    2      1      
iter:  10  13:45:03  -6.68  -3.97  -354.445105    2      1      
iter:  11  13:50:02  -6.87  -4.52  -354.445403    2      1      
iter:  12  13:55:00  -6.90  -4.43  -354.445013    2      1      
iter:  13  13:59:57  -6.91  -4.50  -354.445146    2      1      
iter:  14  14:04:54  -6.91  -4.96  -354.445160    2      1      
iter:  15  14:09:51  -7.15  -5.15  -354.445211    2      1      
iter:  16  14:14:49  -7.79  -4.65  -354.445105    2      1      

Converged after 16 iterations.

Dipole moment: (-53.560186, -53.536862, 0.180646) |e|*Ang

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

Kinetic:        +56.317202
Potential:     -257.816290
External:        +0.000000
XC:            -173.611198
Entropy (-ST):   -2.036538
Local:          +21.683451
--------------------------
Free energy:   -355.463374
Extrapolated:  -354.445105

Fermi level: -6.70607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   341     -6.77400    0.14746
  0   342     -6.75821    0.13944
  0   343     -6.73084    0.12480
  0   344     -6.67368    0.09327

  1   341     -6.71819    0.23567
  1   342     -6.69254    0.20721
  1   343     -6.68707    0.20117
  1   344     -6.67179    0.18450



Forces in eV/Ang:
  0 O    -0.00005   -0.02211    0.89677
  1 Pd    0.00003    0.00200   -0.14671
  2 Pd   -0.00000    0.03896    0.33783
  3 O    -1.44187   -0.00112   -0.72920
  4 O     1.44196   -0.00122   -0.72918
  5 O    -0.00020   -0.06487   -1.18371
  6 O     0.00035    0.00100    1.09276
  7 Pd   -0.00239   -0.02958    0.25341
  8 Pd   -0.00043    0.17626    0.70977
  9 O    -1.18806    0.00175    0.09274
 10 O     1.18821    0.00183    0.09452
 11 O     0.00384    0.04995   -0.37642
 12 O    -0.00228   -0.21092   -0.05333
 13 Pd   -0.00421    0.00283   -0.23229
 14 Pd    0.00193   -0.01913   -0.00782
 15 O    -0.00257    0.01029    0.02368
 16 O     0.00104    0.01021   -0.00053
 17 O    -0.01775    0.04759   -0.05087
 18 O    -0.00827    0.00043    0.00670
 19 Pd    0.00580    0.00640    0.03570
 20 Ir    0.00634   -0.29505   -1.33996
 21 O    -0.23603    0.30315    0.30749
 22 O     0.26411    0.31673    0.32558
 23 O     0.00405    0.00610    0.02095
 24 O     0.00016    0.00021    0.87898
 25 Pd    0.00016   -0.02532   -0.15112
 26 Pd    0.00026   -0.00197    0.34789
 27 O    -1.44893    0.01595   -0.72905
 28 O     1.44920    0.01595   -0.72891
 29 O     0.00022    0.02649   -1.18995
 30 O    -0.00045   -0.00439    1.12967
 31 Pd    0.00099   -0.00578    0.23091
 32 Pd   -0.00391   -0.08324    0.46879
 33 O    -1.19936   -0.00577    0.07467
 34 O     1.19892   -0.00626    0.07308
 35 O    -0.00030   -0.03199   -0.35088
 36 O     0.00720    0.07066    0.22047
 37 Pd    0.00194    0.08124   -0.15347
 38 Pd   -0.00108   -0.02349    0.00091
 39 O     0.03572    0.00741    0.02224
 40 O    -0.03972    0.01083    0.01179
 41 O    -0.01306   -0.12216   -0.13645
 42 O    -0.00535    0.00634    0.01791
 43 Pd   -0.02133    0.00197   -0.16568
 44 Pd   -0.02097    0.16738   -1.27433
 45 O    -0.36189    0.08620    0.76194
 46 O     0.39298    0.11298    0.80774
 47 O     0.00456    0.01930    0.05529
 48 O    -0.00035    0.01515    0.89675
 49 Pd    0.00011    0.03802   -0.14247
 50 Pd   -0.00035   -0.03812    0.34229
 51 O    -1.45090   -0.01397   -0.73178
 52 O     1.45092   -0.01384   -0.73177
 53 O     0.00111    0.00444   -1.21411
 54 O     0.00047    0.01008    1.08395
 55 Pd   -0.00098    0.01422    0.26328
 56 Pd   -0.00189    0.00303    0.51562
 57 O    -1.19650    0.01619    0.08979
 58 O     1.19666    0.01650    0.08979
 59 O    -0.00112    0.02823   -0.36292
 60 O    -0.00528    0.08580   -0.17727
 61 Pd    0.00946   -0.02802   -0.19086
 62 Pd    0.00171    0.00714   -0.00275
 63 O     0.01651    0.01011    0.01117
 64 O    -0.02024    0.00871    0.00690
 65 O     0.01227   -0.02190    0.00371
 66 O     0.00385    0.00898   -0.02578
 67 Pd   -0.01332   -0.05148   -0.11840
 68 Pd    0.00420    0.06946   -0.07474
 69 O    -0.13724   -0.32526    0.49422
 70 O     0.19076   -0.42203    0.50209
 71 O     0.00478    0.00060    0.01168
 72 N    -0.06117   -2.05184    0.15579
 73 N    -0.10602    2.86903    0.05132
 74 O     0.16863   -0.87492   -0.19262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
             O    NO               
                N                  
           O     O   PdO           
            Pd                     
        O          PdO             
         PdO PO     O              
               OIr O     O         
       Pd   O     O Pd             
           PdO  O                  
             O    Pd PdO           
        Pd OPd  O      O           
          O  O Pd   O              
        O          PdO             
         PdO PO      O             
               OPd OPd  O          
       Pd  PO      O O             
                O                  
             O    Pd  O            
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.252451    1.675646   16.591703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.250779   -0.009285   17.806644    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.001475    1.641257   17.841045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240295    0.002048   17.912545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263586    0.001144   17.907393    ( 0.0000,  0.0000,  0.0000)
  17 O      3.272176    1.627757   19.173110    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.022530    1.635945   19.879257    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.005706    0.029184   21.133852    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.249538    1.643845   21.026685    ( 0.0000,  0.0000,  0.0000)
  21 O      4.454407    0.069120   21.249719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.040823    0.070170   21.235673    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.001271    1.652171   22.359153    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.250394    4.906555   16.571650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250400    3.314467   17.846532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000638    4.915082   17.862364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.238533    3.283999   17.918500    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262771    3.287071   17.922152    ( 0.0000,  0.0000,  0.0000)
  41 O      3.237555    4.943434   19.130945    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000458    4.920350   19.898354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.002884    3.254739   21.126603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.247508    4.942929   21.204330    ( 0.0000,  0.0000,  0.0000)
  45 O      4.468609    3.206161   21.153429    ( 0.0000,  0.0000,  0.0000)
  46 O      2.025845    3.201637   21.117352    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001175    4.894752   22.343665    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.251485    8.171104   16.578054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249219    6.538835   17.831532    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001655    8.184863   17.854447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239125    6.547094   17.870766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262218    6.545210   17.870936    ( 0.0000,  0.0000,  0.0000)
  65 O      3.275336    8.188283   19.054881    ( 0.0000,  0.0000,  0.0000)
  66 O      0.016010    8.195954   19.894495    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.004154    6.567228   21.134791    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.246633    8.199791   21.051175    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471834    6.598993   21.294896    ( 0.0000,  0.0000,  0.0000)
  70 O      2.019657    6.608553   21.297912    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.012325    8.218778   22.355611    ( 0.0000,  0.0000,  0.0000)
  72 N      3.063988    2.346828   25.048254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240040    3.409630   24.731682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.336118    4.595770   24.512170    ( 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  15:02:56  -3.67   +inf  -354.479486    3      1      
iter:   2  15:07:55  -3.21  -2.76  -356.216493    3      1      
iter:   3  15:12:53  -3.58  -1.92  -354.443407    3      1      
