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

User:   hao@node047.cluster
Date:   Tue Jan 11 20:22:44 2022
Arch:   x86_64
Pid:    41451
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

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: -3398776.444983

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: 98.98 MiB
  Calculator: 914.13 MiB
    Density: 21.91 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.72 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: 888.14 MiB
      Arrays psit_nG: 712.29 MiB
      Eigensolver: 171.21 MiB
      Projections: 2.22 MiB
      Projectors: 2.43 MiB

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

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 421
Bands to converge: occupied states only
Number of valence electrons: 694

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.584816    5.740831   24.781840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.261595    4.673190   25.009681    ( 0.0000,  0.0000,  0.0000)
  74 O      2.928853    3.540565   25.195718    ( 0.0000,  0.0000,  0.0000)
  75 O      3.119362    8.223375   23.032407    ( 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  20:28:15  +0.97   +inf  -616.583288    4      1      
iter:   2  20:32:33  -0.03  -0.96  -518.275631    37     1      
iter:   3  20:36:50  +0.77  -1.03  -1049.684903    36     1      
iter:   4  20:41:08  -0.02  -0.80  -454.246203    36     1      
iter:   5  20:45:27  -0.26  -1.21  -376.304866    37     1      
iter:   6  20:49:46  -1.10  -1.30  -372.118361    36     1      
iter:   7  20:54:04  -1.28  -1.33  -376.537167    3      1      
iter:   8  20:58:21  -1.61  -1.29  -362.587145    4      1      
iter:   9  21:02:40  -1.90  -1.42  -359.265848    35     1      
iter:  10  21:07:00  -1.74  -1.42  -363.534131    36     1      
iter:  11  21:11:19  -1.79  -1.44  -359.844197    3      1      
iter:  12  21:15:37  -2.23  -1.46  -354.919300    4      1      
iter:  13  21:19:54  -2.21  -1.52  -353.923217    3      1      
iter:  14  21:24:13  -1.90  -1.56  -355.957111    4      1      
iter:  15  21:28:32  -2.07  -1.60  -354.552784    36     1      
iter:  16  21:32:51  -2.23  -1.64  -352.860499    35     1      
iter:  17  21:37:10  -2.13  -1.75  -351.916588    4      1      
iter:  18  21:41:28  -2.22  -1.96  -351.836698    3      1      
iter:  19  21:45:48  -2.49  -2.04  -351.304203    4      1      
iter:  20  21:50:08  -2.59  -2.24  -351.239194    3      1      
iter:  21  21:54:27  -2.91  -2.36  -351.195349    3      1      
iter:  22  21:58:47  -2.91  -2.36  -351.169007    4      1      
iter:  23  22:03:05  -3.42  -2.44  -351.117366    3      1      
iter:  24  22:07:24  -3.46  -2.55  -351.119239    3      1      
iter:  25  22:11:44  -3.44  -2.56  -351.117103    3      1      
iter:  26  22:16:04  -3.49  -2.61  -351.096837    3      1      
iter:  27  22:20:22  -3.76  -2.83  -351.163573    3      1      
iter:  28  22:24:40  -3.80  -2.50  -351.088714    3      1      
iter:  29  22:28:58  -3.78  -2.94  -351.090812    3      1      
iter:  30  22:33:17  -4.42  -2.86  -351.082846    3      1      
iter:  31  22:37:37  -4.63  -3.08  -351.084028    3      1      
iter:  32  22:41:54  -4.59  -3.04  -351.081428    3      1      
iter:  33  22:46:13  -4.81  -3.13  -351.081778    2      1      
iter:  34  22:50:30  -4.72  -3.14  -351.081263    3      1      
iter:  35  22:54:48  -4.76  -3.30  -351.081860    2      1      
iter:  36  22:59:06  -4.89  -3.36  -351.086585    3      1      
iter:  37  23:03:24  -5.08  -3.13  -351.082765    2      1      
iter:  38  23:07:43  -5.49  -3.46  -351.082033    3      1      
iter:  39  23:12:03  -5.51  -3.50  -351.082473    3      1      
iter:  40  23:16:23  -5.54  -3.71  -351.082725    2      1      
iter:  41  23:20:41  -5.61  -3.64  -351.082603    2      1      
iter:  42  23:24:57  -5.56  -3.96  -351.082786    3      1      
iter:  43  23:29:16  -5.91  -4.04  -351.082591    2      1      
iter:  44  23:33:34  -6.07  -4.25  -351.082511    2      1      
iter:  45  23:37:51  -6.44  -4.35  -351.082617    2      1      
iter:  46  23:42:10  -6.59  -4.33  -351.082612    2      1      
iter:  47  23:46:28  -6.76  -4.34  -351.082634    1      1      
iter:  48  23:50:46  -6.89  -4.33  -351.082686    2      1      
iter:  49  23:55:01  -7.10  -4.47  -351.082678    2      1      
iter:  50  23:59:19  -7.19  -4.46  -351.082679    2      1      
iter:  51  00:03:36  -7.37  -4.49  -351.082701    2      1      
iter:  52  00:07:54  -7.16  -4.48  -351.082657    2      1      
iter:  53  00:12:13  -7.41  -4.73  -351.082682    2      1      

Converged after 53 iterations.

Dipole moment: (-56.947585, -50.902248, -0.316550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.263587
Potential:     -247.203289
External:        +0.000000
XC:            -162.441459
Entropy (-ST):   -2.196071
Local:          +22.396515
--------------------------
Free energy:   -352.180717
Extrapolated:  -351.082682

Fermi level: -7.12847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17118    0.13449
  0   346     -7.11545    0.10389
  0   347     -7.09431    0.09232
  0   348     -7.07397    0.08156

  1   345     -7.13395    0.22831
  1   346     -7.09951    0.19027
  1   347     -7.08002    0.16942
  1   348     -7.06333    0.15230



Forces in eV/Ang:
  0 O    -0.00006   -0.01751    0.91818
  1 Pd   -0.00042   -0.02022   -0.18761
  2 Pd   -0.00023    0.04056    0.34214
  3 O    -1.44009   -0.00025   -0.72812
  4 O     1.44007   -0.00020   -0.72837
  5 O    -0.00167    0.00945   -1.17745
  6 O     0.00073    0.00133    1.08315
  7 Pd    0.00125   -0.01628    0.29517
  8 Pd    0.00147   -0.08473    0.50559
  9 O    -1.15955   -0.00000    0.04460
 10 O     1.15887   -0.00102    0.04355
 11 O    -0.00480    0.03055   -0.37220
 12 O     0.00251    0.04941    0.02054
 13 Pd   -0.00116   -0.01006   -0.00797
 14 Pd    0.00014    0.08874    0.00199
 15 O     0.02502   -0.01407    0.00048
 16 O    -0.01430   -0.01577    0.00884
 17 O     0.00029   -0.00140    0.00790
 18 O     0.00525   -0.04220    0.00814
 19 Pd    0.05069    0.03210   -0.00137
 20 Pd   -0.01993    0.03671    0.02375
 21 O    -0.03678   -0.07199    0.00486
 22 O    -0.08072    0.11910   -0.03980
 23 O    -0.00471   -0.03065   -0.02521
 24 O     0.00029   -0.00337    0.89725
 25 Pd    0.00068   -0.03695   -0.18460
 26 Pd   -0.00006   -0.00202    0.34101
 27 O    -1.44819    0.01388   -0.73150
 28 O     1.44831    0.01383   -0.73140
 29 O    -0.00340   -0.04717   -1.15337
 30 O     0.00036    0.00116    1.14204
 31 Pd    0.00058   -0.02643    0.24932
 32 Pd   -0.00003    0.16070    0.53084
 33 O    -1.21646   -0.01365    0.11963
 34 O     1.21586   -0.01029    0.11917
 35 O     0.00039   -0.01214   -0.37671
 36 O     0.02563   -0.02154    0.01250
 37 Pd   -0.00077    0.00934   -0.04587
 38 Pd   -0.00159   -0.02411    0.00417
 39 O    -0.01745   -0.01706    0.00036
 40 O     0.01700   -0.01784    0.00121
 41 O    -0.00001   -0.01718   -0.06471
 42 O    -0.00134    0.01269    0.01671
 43 Pd   -0.00498    0.02496    0.02896
 44 Pd   -0.02302    0.01241   -0.07039
 45 O    -0.00419   -0.01086   -0.00172
 46 O     0.03248   -0.00231   -0.00872
 47 O     0.00472    0.00616   -0.00154
 48 O    -0.00007    0.01729    0.91570
 49 Pd   -0.00004    0.06680   -0.18674
 50 Pd   -0.00038   -0.03935    0.34398
 51 O    -1.44844   -0.01329   -0.72738
 52 O     1.44846   -0.01330   -0.72755
 53 O     0.00014    0.01275   -1.23102
 54 O     0.00104    0.00059    1.07415
 55 Pd    0.00021    0.03284    0.27389
 56 Pd    0.00266   -0.01074    0.57195
 57 O    -1.18984    0.02407    0.06252
 58 O     1.19090    0.02144    0.06333
 59 O    -0.00509    0.01109   -0.35850
 60 O    -0.00316   -0.02260    0.00559
 61 Pd   -0.00471    0.02652    0.00042
 62 Pd   -0.00061   -0.00032    0.00467
 63 O     0.01145   -0.00085   -0.00076
 64 O    -0.00561    0.00285    0.00315
 65 O    -0.00818   -0.01271   -0.00800
 66 O     0.00660    0.00612   -0.03031
 67 Pd    0.05329   -0.00095   -0.01506
 68 Pd    0.09281   -0.03629   -0.27630
 69 O    -0.07243    0.09098    0.03349
 70 O    -0.04998   -0.08708    0.00676
 71 O     0.01148    0.00256   -0.00461
 72 N     0.09821    0.21986    0.14696
 73 N     0.00041   -0.24562   -0.20387
 74 O    -0.00260    0.00859    0.16211
 75 O     0.06042   -0.00733    0.26288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.585976    5.742153   24.784212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.261569    4.669905   25.008406    ( 0.0000,  0.0000,  0.0000)
  74 O      2.929104    3.541247   25.200014    ( 0.0000,  0.0000,  0.0000)
  75 O      3.120304    8.223787   23.035416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:51:09  -3.62   +inf  -351.362975    3      1      
iter:   2  00:55:29  -2.35  -2.31  -365.091167    3      1      
iter:   3  00:59:46  -2.65  -1.54  -351.145025    4      1      
iter:   4  01:04:02  -3.51  -2.71  -351.118602    3      1      
iter:   5  01:08:20  -3.79  -2.79  -351.088914    2      1      
iter:   6  01:12:38  -4.56  -3.40  -351.087897    3      1      
iter:   7  01:16:57  -5.18  -3.61  -351.087575    3      1      
iter:   8  01:21:16  -5.36  -3.33  -351.085715    3      1      
iter:   9  01:25:32  -5.65  -3.67  -351.084937    2      1      
iter:  10  01:29:50  -5.76  -3.80  -351.084812    3      1      
iter:  11  01:34:08  -5.90  -3.85  -351.084598    2      1      
iter:  12  01:38:25  -6.26  -3.84  -351.084652    2      1      
iter:  13  01:42:43  -6.50  -3.96  -351.084421    2      1      
iter:  14  01:46:59  -6.16  -4.34  -351.084456    3      1      
iter:  15  01:51:17  -6.01  -4.22  -351.084329    2      1      
iter:  16  01:55:34  -6.93  -4.51  -351.084406    2      1      
iter:  17  01:59:51  -6.92  -4.30  -351.084336    2      1      
iter:  18  02:04:08  -7.00  -4.54  -351.084340    2      1      
iter:  19  02:08:24  -6.97  -4.50  -351.084293    2      1      
iter:  20  02:12:41  -7.27  -4.49  -351.084318    2      1      
iter:  21  02:16:56  -7.65  -4.78  -351.084319    2      1      

Converged after 21 iterations.

Dipole moment: (-56.949147, -50.907833, -0.316585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.694294
Potential:     -246.705341
External:        +0.000000
XC:            -162.368953
Entropy (-ST):   -2.196796
Local:          +22.394079
--------------------------
Free energy:   -352.182717
Extrapolated:  -351.084319

Fermi level: -7.12897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17179    0.13455
  0   346     -7.11624    0.10405
  0   347     -7.09528    0.09257
  0   348     -7.07470    0.08168

  1   345     -7.13447    0.22833
  1   346     -7.09983    0.19007
  1   347     -7.08040    0.16929
  1   348     -7.06360    0.15207



Forces in eV/Ang:
  0 O    -0.00007   -0.01754    0.91658
  1 Pd   -0.00042   -0.02024   -0.18774
  2 Pd   -0.00023    0.04047    0.34321
  3 O    -1.43888   -0.00030   -0.72768
  4 O     1.43886   -0.00026   -0.72793
  5 O    -0.00166    0.00950   -1.17492
  6 O     0.00071    0.00129    1.08091
  7 Pd    0.00126   -0.01632    0.29383
  8 Pd    0.00145   -0.08489    0.50511
  9 O    -1.15847   -0.00007    0.04514
 10 O     1.15780   -0.00109    0.04409
 11 O    -0.00479    0.03037   -0.37197
 12 O     0.00250    0.04894    0.02075
 13 Pd   -0.00087   -0.00922   -0.00901
 14 Pd    0.00014    0.08864    0.00042
 15 O     0.02515   -0.01417    0.00059
 16 O    -0.01454   -0.01579    0.00876
 17 O     0.00027   -0.00165    0.00030
 18 O     0.00545   -0.04206    0.00855
 19 Pd    0.05050    0.03066   -0.00045
 20 Pd   -0.01973    0.03556    0.02463
 21 O    -0.03589   -0.07181    0.00921
 22 O    -0.07957    0.11605   -0.03302
 23 O    -0.00454   -0.03021   -0.02266
 24 O     0.00029   -0.00331    0.89564
 25 Pd    0.00068   -0.03691   -0.18474
 26 Pd   -0.00006   -0.00197    0.34210
 27 O    -1.44702    0.01385   -0.73110
 28 O     1.44714    0.01380   -0.73100
 29 O    -0.00336   -0.04718   -1.15085
 30 O     0.00036    0.00118    1.13977
 31 Pd    0.00057   -0.02644    0.24800
 32 Pd   -0.00004    0.16082    0.53043
 33 O    -1.21536   -0.01367    0.12014
 34 O     1.21478   -0.01031    0.11968
 35 O     0.00038   -0.01197   -0.37645
 36 O     0.02546   -0.02106    0.01256
 37 Pd   -0.00080    0.00925   -0.04734
 38 Pd   -0.00158   -0.02405    0.00267
 39 O    -0.01739   -0.01707    0.00032
 40 O     0.01696   -0.01783    0.00117
 41 O    -0.00038   -0.01687   -0.07150
 42 O    -0.00105    0.01272    0.01705
 43 Pd   -0.00496    0.02517    0.03010
 44 Pd   -0.02242    0.01464   -0.06332
 45 O    -0.00382   -0.01122   -0.00022
 46 O     0.03165   -0.00259   -0.00628
 47 O     0.00493    0.00539    0.00137
 48 O    -0.00007    0.01727    0.91403
 49 Pd   -0.00004    0.06679   -0.18685
 50 Pd   -0.00038   -0.03932    0.34499
 51 O    -1.44722   -0.01320   -0.72693
 52 O     1.44723   -0.01321   -0.72709
 53 O     0.00012    0.01274   -1.22822
 54 O     0.00102    0.00061    1.07167
 55 Pd    0.00021    0.03290    0.27252
 56 Pd    0.00264   -0.01074    0.57155
 57 O    -1.18877    0.02416    0.06304
 58 O     1.18983    0.02154    0.06384
 59 O    -0.00504    0.01109   -0.35801
 60 O    -0.00315   -0.02270    0.00624
 61 Pd   -0.00445    0.02590   -0.00058
 62 Pd   -0.00067   -0.00030    0.00312
 63 O     0.01160   -0.00071   -0.00067
 64 O    -0.00588    0.00291    0.00305
 65 O    -0.00675   -0.01295   -0.01059
 66 O     0.00608    0.00598   -0.02885
 67 Pd    0.05292    0.00014   -0.01292
 68 Pd    0.08542   -0.03599   -0.21828
 69 O    -0.07157    0.09146    0.03683
 70 O    -0.04862   -0.08325    0.01282
 71 O     0.00979    0.00290   -0.00345
 72 N    -0.03641   -0.20772    0.19753
 73 N     0.18313    0.36952   -0.25735
 74 O    -0.05840   -0.18929    0.15659
 75 O     0.06843   -0.00298    0.18266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.586152    5.740831   24.787054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.263226    4.671828   25.005513    ( 0.0000,  0.0000,  0.0000)
  74 O      2.928685    3.539826   25.203339    ( 0.0000,  0.0000,  0.0000)
  75 O      3.121342    8.223944   23.038396    ( 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  03:08:33  -3.69   +inf  -351.144088    3      1      
iter:   2  03:12:50  -2.97  -2.62  -354.529554    3      1      
iter:   3  03:17:05  -3.29  -1.82  -351.129737    4      1      
iter:   4  03:21:20  -4.04  -2.69  -351.099017    3      1      
iter:   5  03:25:36  -4.41  -3.00  -351.087213    3      1      
iter:   6  03:29:50  -4.66  -3.63  -351.088733    3      1      
iter:   7  03:34:06  -5.35  -3.36  -351.087373    3      1      
iter:   8  03:38:21  -5.34  -3.49  -351.085981    3      1      
iter:   9  03:42:37  -5.85  -4.22  -351.085875    2      1      
iter:  10  03:46:49  -6.08  -4.17  -351.086400    2      1      
iter:  11  03:50:57  -6.25  -3.77  -351.085823    3      1      
iter:  12  03:55:14  -6.13  -4.16  -351.086142    2      1      
iter:  13  03:59:31  -6.00  -3.89  -351.085808    3      1      
iter:  14  04:03:47  -5.82  -4.32  -351.085834    2      1      
iter:  15  04:08:03  -6.18  -4.45  -351.085795    2      1      
iter:  16  04:12:18  -6.66  -4.25  -351.085869    2      1      
iter:  17  04:16:33  -6.97  -4.49  -351.085723    2      1      
iter:  18  04:20:49  -7.26  -4.65  -351.085785    2      1      
iter:  19  04:25:05  -7.38  -4.90  -351.085746    2      1      
iter:  20  04:29:21  -7.49  -4.57  -351.085753    1      1      

Converged after 20 iterations.

Dipole moment: (-56.946951, -50.904211, -0.321715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.758059
Potential:     -246.764005
External:        +0.000000
XC:            -162.372147
Entropy (-ST):   -2.197333
Local:          +22.391007
--------------------------
Free energy:   -352.184420
Extrapolated:  -351.085753

Fermi level: -7.13263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17541    0.13452
  0   346     -7.11971    0.10394
  0   347     -7.09891    0.09255
  0   348     -7.07830    0.08165

  1   345     -7.13817    0.22838
  1   346     -7.10361    0.19020
  1   347     -7.08409    0.16932
  1   348     -7.06746    0.15226



Forces in eV/Ang:
  0 O    -0.00007   -0.01753    0.91939
  1 Pd   -0.00041   -0.02021   -0.18756
  2 Pd   -0.00023    0.04047    0.34321
  3 O    -1.43984   -0.00028   -0.72777
  4 O     1.43982   -0.00024   -0.72801
  5 O    -0.00162    0.00947   -1.17598
  6 O     0.00073    0.00129    1.08194
  7 Pd    0.00126   -0.01633    0.29467
  8 Pd    0.00144   -0.08488    0.50544
  9 O    -1.15920   -0.00007    0.04445
 10 O     1.15853   -0.00110    0.04342
 11 O    -0.00478    0.03040   -0.37207
 12 O     0.00237    0.04896    0.02002
 13 Pd   -0.00072   -0.00899   -0.00803
 14 Pd    0.00013    0.08862    0.00095
 15 O     0.02522   -0.01413   -0.00004
 16 O    -0.01461   -0.01569    0.00823
 17 O     0.00036   -0.00108    0.00307
 18 O     0.00536   -0.04211    0.00810
 19 Pd    0.04968    0.03015    0.00001
 20 Pd   -0.01948    0.03490    0.02276
 21 O    -0.03652   -0.07261    0.00795
 22 O    -0.07733    0.11226   -0.03429
 23 O    -0.00473   -0.03064   -0.02803
 24 O     0.00028   -0.00333    0.89845
 25 Pd    0.00068   -0.03692   -0.18455
 26 Pd   -0.00006   -0.00198    0.34210
 27 O    -1.44798    0.01387   -0.73117
 28 O     1.44809    0.01382   -0.73107
 29 O    -0.00334   -0.04716   -1.15185
 30 O     0.00036    0.00119    1.14084
 31 Pd    0.00057   -0.02643    0.24882
 32 Pd   -0.00006    0.16077    0.53072
 33 O    -1.21604   -0.01367    0.11943
 34 O     1.21546   -0.01031    0.11899
 35 O     0.00040   -0.01201   -0.37658
 36 O     0.02540   -0.02118    0.01210
 37 Pd   -0.00082    0.00939   -0.04657
 38 Pd   -0.00159   -0.02405    0.00308
 39 O    -0.01726   -0.01705   -0.00029
 40 O     0.01685   -0.01782    0.00061
 41 O    -0.00010   -0.01742   -0.07030
 42 O    -0.00122    0.01261    0.01659
 43 Pd   -0.00451    0.02517    0.02859
 44 Pd   -0.02277    0.01353   -0.07565
 45 O    -0.00452   -0.01055   -0.00259
 46 O     0.03235   -0.00197   -0.00912
 47 O     0.00484    0.00641   -0.00483
 48 O    -0.00007    0.01728    0.91695
 49 Pd   -0.00003    0.06676   -0.18667
 50 Pd   -0.00038   -0.03931    0.34500
 51 O    -1.44818   -0.01323   -0.72703
 52 O     1.44819   -0.01324   -0.72719
 53 O     0.00013    0.01274   -1.22946
 54 O     0.00102    0.00060    1.07283
 55 Pd    0.00021    0.03290    0.27340
 56 Pd    0.00262   -0.01069    0.57180
 57 O    -1.18949    0.02415    0.06238
 58 O     1.19056    0.02153    0.06320
 59 O    -0.00508    0.01110   -0.35839
 60 O    -0.00306   -0.02258    0.00604
 61 Pd   -0.00428    0.02554    0.00027
 62 Pd   -0.00068   -0.00027    0.00382
 63 O     0.01170   -0.00077   -0.00134
 64 O    -0.00597    0.00280    0.00247
 65 O    -0.00750   -0.01311   -0.01124
 66 O     0.00647    0.00613   -0.02994
 67 Pd    0.05222    0.00074   -0.01380
 68 Pd    0.07910   -0.03363   -0.15896
 69 O    -0.07235    0.09147    0.03728
 70 O    -0.04637   -0.08037    0.01310
 71 O     0.01096    0.00220   -0.00756
 72 N     0.12875    0.31616    0.04698
 73 N    -0.07809   -0.45241   -0.03911
 74 O     0.05425    0.18005    0.04909
 75 O     0.07411    0.00213    0.10573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.587799    5.742977   24.789139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.262787    4.666474   25.005366    ( 0.0000,  0.0000,  0.0000)
  74 O      2.929559    3.542321   25.207332    ( 0.0000,  0.0000,  0.0000)
  75 O      3.122909    8.224529   23.040414    ( 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  05:08:37  -3.49   +inf  -351.155837    3      1      
iter:   2  05:12:52  -2.96  -2.62  -355.093436    3      1      
iter:   3  05:17:07  -3.21  -1.77  -351.102774    3      1      
iter:   4  05:21:24  -4.18  -3.02  -351.105828    2      1      
iter:   5  05:25:38  -4.44  -2.87  -351.091895    3      1      
iter:   6  05:29:54  -4.78  -3.35  -351.086855    3      1      
iter:   7  05:34:09  -5.05  -3.38  -351.088089    3      1      
iter:   8  05:38:25  -5.12  -3.54  -351.085999    2      1      
iter:   9  05:42:41  -5.51  -3.75  -351.085565    2      1      
iter:  10  05:46:56  -5.74  -4.00  -351.085670    2      1      
iter:  11  05:51:12  -6.00  -3.71  -351.085584    2      1      
iter:  12  05:55:27  -5.49  -3.95  -351.085045    3      1      
iter:  13  05:59:42  -5.83  -3.96  -351.085809    2      1      
iter:  14  06:03:56  -5.57  -3.67  -351.085070    2      1      
iter:  15  06:08:11  -5.92  -4.38  -351.085039    2      1      
iter:  16  06:12:25  -6.45  -4.30  -351.084982    2      1      
iter:  17  06:16:41  -6.58  -4.36  -351.085058    2      1      
iter:  18  06:20:56  -7.10  -4.50  -351.084991    2      1      
iter:  19  06:25:12  -7.21  -4.68  -351.085035    2      1      
iter:  20  06:29:28  -7.23  -4.48  -351.085012    2      1      
iter:  21  06:33:42  -7.49  -4.87  -351.085015    2      1      

Converged after 21 iterations.

Dipole moment: (-56.950437, -50.913889, -0.318300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.377345
Potential:     -246.455324
External:        +0.000000
XC:            -162.304767
Entropy (-ST):   -2.197878
Local:          +22.396669
--------------------------
Free energy:   -352.183954
Extrapolated:  -351.085015

Fermi level: -7.13034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17314    0.13453
  0   346     -7.11748    0.10398
  0   347     -7.09679    0.09264
  0   348     -7.07611    0.08170

  1   345     -7.13591    0.22841
  1   346     -7.10124    0.19011
  1   347     -7.08172    0.16924
  1   348     -7.06509    0.15219



Forces in eV/Ang:
  0 O    -0.00007   -0.01754    0.91862
  1 Pd   -0.00041   -0.02026   -0.18785
  2 Pd   -0.00023    0.04045    0.34288
  3 O    -1.43998   -0.00030   -0.72762
  4 O     1.43996   -0.00026   -0.72787
  5 O    -0.00159    0.00948   -1.17573
  6 O     0.00072    0.00124    1.08085
  7 Pd    0.00125   -0.01634    0.29416
  8 Pd    0.00144   -0.08493    0.50485
  9 O    -1.15905   -0.00007    0.04459
 10 O     1.15838   -0.00111    0.04356
 11 O    -0.00477    0.03038   -0.37219
 12 O     0.00225    0.04883    0.02027
 13 Pd   -0.00057   -0.00835   -0.00791
 14 Pd    0.00015    0.08867    0.00081
 15 O     0.02540   -0.01416    0.00032
 16 O    -0.01487   -0.01567    0.00851
 17 O     0.00030   -0.00125    0.00212
 18 O     0.00544   -0.04211    0.00791
 19 Pd    0.04910    0.02935    0.00070
 20 Pd   -0.01908    0.03321    0.02417
 21 O    -0.03612   -0.07158    0.00820
 22 O    -0.07595    0.11038   -0.03309
 23 O    -0.00444   -0.02974   -0.02409
 24 O     0.00028   -0.00331    0.89768
 25 Pd    0.00067   -0.03691   -0.18486
 26 Pd   -0.00007   -0.00195    0.34177
 27 O    -1.44812    0.01386   -0.73105
 28 O     1.44823    0.01381   -0.73094
 29 O    -0.00331   -0.04716   -1.15169
 30 O     0.00036    0.00122    1.13973
 31 Pd    0.00055   -0.02643    0.24837
 32 Pd   -0.00006    0.16083    0.53027
 33 O    -1.21590   -0.01367    0.11955
 34 O     1.21535   -0.01032    0.11913
 35 O     0.00041   -0.01196   -0.37665
 36 O     0.02526   -0.02106    0.01192
 37 Pd   -0.00084    0.00917   -0.04655
 38 Pd   -0.00158   -0.02410    0.00306
 39 O    -0.01717   -0.01705   -0.00008
 40 O     0.01678   -0.01781    0.00084
 41 O    -0.00021   -0.01733   -0.06918
 42 O    -0.00109    0.01269    0.01646
 43 Pd   -0.00490    0.02526    0.02981
 44 Pd   -0.02151    0.01724   -0.06176
 45 O    -0.00436   -0.01154   -0.00153
 46 O     0.03168   -0.00283   -0.00724
 47 O     0.00529    0.00444   -0.00070
 48 O    -0.00007    0.01728    0.91617
 49 Pd   -0.00003    0.06679   -0.18696
 50 Pd   -0.00037   -0.03932    0.34469
 51 O    -1.44832   -0.01320   -0.72687
 52 O     1.44833   -0.01321   -0.72703
 53 O     0.00012    0.01275   -1.22919
 54 O     0.00100    0.00061    1.07164
 55 Pd    0.00021    0.03291    0.27288
 56 Pd    0.00259   -0.01076    0.57120
 57 O    -1.18935    0.02416    0.06250
 58 O     1.19041    0.02155    0.06332
 59 O    -0.00506    0.01109   -0.35843
 60 O    -0.00304   -0.02275    0.00650
 61 Pd   -0.00415    0.02536    0.00056
 62 Pd   -0.00071   -0.00032    0.00370
 63 O     0.01186   -0.00070   -0.00088
 64 O    -0.00621    0.00280    0.00286
 65 O    -0.00691   -0.01319   -0.01207
 66 O     0.00620    0.00601   -0.02968
 67 Pd    0.05138    0.00114   -0.01169
 68 Pd    0.07521   -0.03449   -0.13178
 69 O    -0.07193    0.09200    0.03543
 70 O    -0.04502   -0.07710    0.01249
 71 O     0.01026    0.00337   -0.00654
 72 N    -0.11947   -0.49751    0.19535
 73 N     0.30160    0.81426   -0.23701
 74 O    -0.10734   -0.37550    0.10667
 75 O     0.07686    0.00717    0.07490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.590327    5.741655   24.798084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266888    4.666054   24.999153    ( 0.0000,  0.0000,  0.0000)
  74 O      2.929738    3.541903   25.218495    ( 0.0000,  0.0000,  0.0000)
  75 O      3.128284    8.225756   23.048123    ( 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  06:58:53  -2.96   +inf  -351.097264    3      1      
iter:   2  07:03:09  -3.53  -3.13  -351.182341    3      1      
iter:   3  07:07:23  -3.81  -2.62  -351.160568    3      1      
iter:   4  07:11:39  -4.22  -2.58  -351.089864    3      1      
iter:   5  07:15:55  -4.50  -3.30  -351.089589    3      1      
iter:   6  07:20:11  -4.68  -3.52  -351.087716    3      1      
iter:   7  07:24:29  -4.91  -3.64  -351.087531    2      1      
iter:   8  07:28:44  -5.45  -3.79  -351.087525    3      1      
iter:   9  07:32:59  -5.84  -3.93  -351.087548    3      1      
iter:  10  07:37:14  -5.98  -3.78  -351.087542    3      1      
iter:  11  07:41:29  -5.90  -3.52  -351.087582    2      1      
iter:  12  07:45:43  -5.77  -3.98  -351.087182    3      1      
iter:  13  07:49:58  -5.72  -4.49  -351.087246    3      1      
iter:  14  07:54:13  -6.05  -4.30  -351.087239    2      1      
iter:  15  07:58:29  -6.43  -4.17  -351.087165    3      1      
iter:  16  08:02:45  -6.90  -4.32  -351.087093    2      1      
iter:  17  08:06:59  -7.10  -4.51  -351.087226    2      1      
iter:  18  08:11:14  -7.34  -4.45  -351.087135    2      1      
iter:  19  08:15:29  -7.28  -4.76  -351.087154    2      1      
iter:  20  08:19:42  -7.45  -4.69  -351.087151    2      1      

Converged after 20 iterations.

Dipole moment: (-56.948146, -50.913371, -0.326145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.121283
Potential:     -246.246718
External:        +0.000000
XC:            -162.255966
Entropy (-ST):   -2.199585
Local:          +22.394043
--------------------------
Free energy:   -352.186944
Extrapolated:  -351.087151

Fermi level: -7.13625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17902    0.13452
  0   346     -7.12317    0.10385
  0   347     -7.10275    0.09267
  0   348     -7.08200    0.08169

  1   345     -7.14189    0.22848
  1   346     -7.10725    0.19023
  1   347     -7.08760    0.16921
  1   348     -7.07125    0.15245



Forces in eV/Ang:
  0 O    -0.00007   -0.01751    0.91959
  1 Pd   -0.00039   -0.02021   -0.18811
  2 Pd   -0.00023    0.04051    0.34279
  3 O    -1.43980   -0.00027   -0.72783
  4 O     1.43978   -0.00023   -0.72805
  5 O    -0.00145    0.00949   -1.17623
  6 O     0.00072    0.00132    1.08150
  7 Pd    0.00123   -0.01632    0.29479
  8 Pd    0.00143   -0.08493    0.50542
  9 O    -1.15916   -0.00002    0.04450
 10 O     1.15850   -0.00107    0.04349
 11 O    -0.00471    0.03041   -0.37195
 12 O     0.00171    0.04880    0.01943
 13 Pd   -0.00015   -0.00712   -0.00609
 14 Pd    0.00016    0.08864    0.00161
 15 O     0.02537   -0.01412    0.00028
 16 O    -0.01494   -0.01537    0.00855
 17 O     0.00044   -0.00083    0.00447
 18 O     0.00543   -0.04231    0.00781
 19 Pd    0.04682    0.02710    0.00225
 20 Pd   -0.01825    0.03146    0.02434
 21 O    -0.03517   -0.06976    0.00985
 22 O    -0.07080    0.10080   -0.02831
 23 O    -0.00453   -0.02983   -0.02828
 24 O     0.00028   -0.00333    0.89865
 25 Pd    0.00064   -0.03689   -0.18507
 26 Pd   -0.00007   -0.00200    0.34170
 27 O    -1.44795    0.01387   -0.73119
 28 O     1.44806    0.01382   -0.73109
 29 O    -0.00318   -0.04715   -1.15214
 30 O     0.00036    0.00116    1.14036
 31 Pd    0.00052   -0.02641    0.24895
 32 Pd   -0.00008    0.16075    0.53085
 33 O    -1.21595   -0.01366    0.11941
 34 O     1.21545   -0.01030    0.11903
 35 O     0.00047   -0.01199   -0.37646
 36 O     0.02481   -0.02136    0.01125
 37 Pd   -0.00088    0.00948   -0.04529
 38 Pd   -0.00158   -0.02408    0.00382
 39 O    -0.01714   -0.01704   -0.00018
 40 O     0.01677   -0.01781    0.00086
 41 O     0.00008   -0.01769   -0.06839
 42 O    -0.00117    0.01283    0.01635
 43 Pd   -0.00393    0.02545    0.02934
 44 Pd   -0.02113    0.01743   -0.06909
 45 O    -0.00599   -0.01053   -0.00229
 46 O     0.03295   -0.00195   -0.00725
 47 O     0.00515    0.00565   -0.00478
 48 O    -0.00006    0.01728    0.91717
 49 Pd   -0.00000    0.06671   -0.18721
 50 Pd   -0.00036   -0.03933    0.34454
 51 O    -1.44815   -0.01325   -0.72707
 52 O     1.44817   -0.01326   -0.72721
 53 O     0.00008    0.01275   -1.22985
 54 O     0.00094    0.00059    1.07240
 55 Pd    0.00019    0.03290    0.27348
 56 Pd    0.00250   -0.01074    0.57172
 57 O    -1.18948    0.02409    0.06240
 58 O     1.19055    0.02149    0.06325
 59 O    -0.00505    0.01108   -0.35838
 60 O    -0.00273   -0.02259    0.00728
 61 Pd   -0.00370    0.02421    0.00219
 62 Pd   -0.00074   -0.00033    0.00478
 63 O     0.01183   -0.00072   -0.00099
 64 O    -0.00628    0.00253    0.00280
 65 O    -0.00655   -0.01363   -0.01714
 66 O     0.00645    0.00608   -0.02990
 67 Pd    0.04900    0.00318   -0.00993
 68 Pd    0.05659   -0.03134    0.03023
 69 O    -0.07196    0.09029    0.03963
 70 O    -0.03898   -0.06750    0.02025
 71 O     0.01235    0.00219   -0.00963
 72 N     0.01317   -0.01979   -0.02592
 73 N    -0.00240    0.05231    0.08082
 74 O    -0.00720   -0.04833   -0.08584
 75 O     0.07681    0.01230   -0.12474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.593607    5.742393   24.805536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269050    4.661489   24.996085    ( 0.0000,  0.0000,  0.0000)
  74 O      2.930563    3.543303   25.228601    ( 0.0000,  0.0000,  0.0000)
  75 O      3.134159    8.227280   23.053446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:09:26  -3.09   +inf  -351.284135    3      1      
iter:   2  09:13:43  -2.49  -2.40  -361.205314    3      1      
iter:   3  09:17:59  -2.74  -1.60  -351.133456    4      1      
iter:   4  09:22:15  -3.67  -2.78  -351.149856    3      1      
iter:   5  09:26:32  -4.01  -2.61  -351.092474    3      1      
iter:   6  09:30:46  -4.48  -3.23  -351.085771    3      1      
iter:   7  09:35:02  -5.12  -3.49  -351.085940    3      1      
iter:   8  09:39:16  -5.28  -3.41  -351.084385    3      1      
iter:   9  09:43:31  -5.49  -3.59  -351.083634    2      1      
iter:  10  09:47:46  -5.73  -3.96  -351.083596    3      1      
iter:  11  09:52:02  -5.80  -3.77  -351.083328    2      1      
iter:  12  09:56:16  -5.99  -4.00  -351.083378    2      1      
iter:  13  10:00:31  -6.18  -3.95  -351.083150    3      1      
iter:  14  10:04:47  -6.20  -3.75  -351.083272    3      1      
iter:  15  10:09:01  -6.08  -4.27  -351.083197    2      1      
iter:  16  10:13:17  -6.87  -4.34  -351.083344    2      1      
iter:  17  10:17:32  -6.86  -4.03  -351.083243    2      1      
iter:  18  10:21:48  -6.83  -4.37  -351.083184    2      1      
iter:  19  10:26:03  -6.85  -4.52  -351.083198    2      1      
iter:  20  10:30:20  -7.18  -4.78  -351.083232    2      1      
iter:  21  10:34:33  -7.80  -5.03  -351.083220    2      1      

Converged after 21 iterations.

Dipole moment: (-56.950255, -50.919553, -0.329079) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.743163
Potential:     -245.949575
External:        +0.000000
XC:            -162.173104
Entropy (-ST):   -2.200985
Local:          +22.396789
--------------------------
Free energy:   -352.183712
Extrapolated:  -351.083220

Fermi level: -7.13907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18192    0.13456
  0   346     -7.12598    0.10385
  0   347     -7.10588    0.09284
  0   348     -7.08495    0.08176

  1   345     -7.14465    0.22842
  1   346     -7.10999    0.19014
  1   347     -7.09034    0.16912
  1   348     -7.07403    0.15240



Forces in eV/Ang:
  0 O    -0.00008   -0.01752    0.91896
  1 Pd   -0.00038   -0.02031   -0.18787
  2 Pd   -0.00023    0.04047    0.34314
  3 O    -1.43968   -0.00033   -0.72765
  4 O     1.43965   -0.00029   -0.72788
  5 O    -0.00141    0.00951   -1.17591
  6 O     0.00071    0.00128    1.08158
  7 Pd    0.00121   -0.01641    0.29454
  8 Pd    0.00144   -0.08503    0.50539
  9 O    -1.15901   -0.00007    0.04481
 10 O     1.15836   -0.00113    0.04381
 11 O    -0.00468    0.03037   -0.37217
 12 O     0.00158    0.04843    0.01946
 13 Pd    0.00009   -0.00618   -0.00583
 14 Pd    0.00019    0.08859    0.00083
 15 O     0.02545   -0.01423    0.00040
 16 O    -0.01511   -0.01528    0.00842
 17 O     0.00026   -0.00087    0.00134
 18 O     0.00569   -0.04225    0.00779
 19 Pd    0.04379    0.02545    0.00272
 20 Pd   -0.01726    0.02845    0.02345
 21 O    -0.03385   -0.06857    0.00983
 22 O    -0.06580    0.09303   -0.02625
 23 O    -0.00452   -0.02977   -0.02620
 24 O     0.00027   -0.00328    0.89804
 25 Pd    0.00061   -0.03688   -0.18487
 26 Pd   -0.00007   -0.00193    0.34206
 27 O    -1.44783    0.01389   -0.73105
 28 O     1.44793    0.01384   -0.73096
 29 O    -0.00313   -0.04712   -1.15182
 30 O     0.00035    0.00123    1.14041
 31 Pd    0.00048   -0.02637    0.24876
 32 Pd   -0.00009    0.16083    0.53089
 33 O    -1.21579   -0.01364    0.11970
 34 O     1.21533   -0.01028    0.11938
 35 O     0.00050   -0.01190   -0.37667
 36 O     0.02469   -0.02130    0.01099
 37 Pd   -0.00088    0.00950   -0.04565
 38 Pd   -0.00155   -0.02404    0.00314
 39 O    -0.01717   -0.01703   -0.00009
 40 O     0.01685   -0.01778    0.00098
 41 O    -0.00023   -0.01752   -0.07089
 42 O    -0.00086    0.01281    0.01629
 43 Pd   -0.00385    0.02538    0.02852
 44 Pd   -0.01963    0.02013   -0.06611
 45 O    -0.00659   -0.01122   -0.00298
 46 O     0.03236   -0.00252   -0.00710
 47 O     0.00540    0.00445   -0.00336
 48 O    -0.00006    0.01724    0.91655
 49 Pd    0.00001    0.06677   -0.18694
 50 Pd   -0.00035   -0.03936    0.34495
 51 O    -1.44803   -0.01321   -0.72690
 52 O     1.44804   -0.01322   -0.72705
 53 O     0.00008    0.01273   -1.22942
 54 O     0.00091    0.00057    1.07241
 55 Pd    0.00017    0.03295    0.27327
 56 Pd    0.00242   -0.01082    0.57167
 57 O    -1.18933    0.02412    0.06271
 58 O     1.19042    0.02153    0.06357
 59 O    -0.00503    0.01104   -0.35848
 60 O    -0.00263   -0.02269    0.00795
 61 Pd   -0.00345    0.02377    0.00262
 62 Pd   -0.00080   -0.00042    0.00410
 63 O     0.01193   -0.00056   -0.00082
 64 O    -0.00648    0.00250    0.00275
 65 O    -0.00661   -0.01433   -0.01706
 66 O     0.00589    0.00607   -0.02935
 67 Pd    0.04580    0.00464   -0.01004
 68 Pd    0.04973   -0.02933    0.08869
 69 O    -0.07098    0.09125    0.03798
 70 O    -0.03374   -0.05777    0.02103
 71 O     0.00928    0.00337   -0.00955
 72 N    -0.08926   -0.45406   -0.03346
 73 N     0.16672    0.65994    0.11569
 74 O    -0.07431   -0.31428   -0.06192
 75 O     0.05689    0.00824   -0.18133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.596583    5.741430   24.811916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.271931    4.660606   24.993833    ( 0.0000,  0.0000,  0.0000)
  74 O      2.930789    3.542356   25.236600    ( 0.0000,  0.0000,  0.0000)
  75 O      3.140284    8.228454   23.057369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:03  -3.34   +inf  -351.087653    3      1      
iter:   2  11:08:19  -3.76  -3.18  -351.386721    3      1      
iter:   3  11:12:35  -3.96  -2.29  -351.109916    3      1      
iter:   4  11:16:51  -4.53  -2.79  -351.081906    3      1      
iter:   5  11:21:07  -4.90  -3.55  -351.082548    3      1      
iter:   6  11:25:20  -5.13  -3.56  -351.080796    3      1      
iter:   7  11:29:35  -5.34  -3.81  -351.081124    3      1      
iter:   8  11:33:50  -5.94  -4.02  -351.081042    2      1      
iter:   9  11:38:05  -6.05  -3.92  -351.081674    2      1      
iter:  10  11:42:20  -6.45  -3.61  -351.080909    2      1      
iter:  11  11:46:36  -6.65  -4.26  -351.081010    2      1      
iter:  12  11:50:50  -6.19  -4.31  -351.080831    2      1      
iter:  13  11:55:05  -6.06  -4.49  -351.080973    2      1      
iter:  14  11:59:22  -6.34  -4.17  -351.080850    2      1      
iter:  15  12:03:37  -6.56  -4.35  -351.080849    2      1      
iter:  16  12:07:52  -7.12  -4.76  -351.080848    2      1      
iter:  17  12:12:07  -7.42  -4.45  -351.080890    2      1      

Converged after 17 iterations.

Dipole moment: (-56.949143, -50.918992, -0.334095) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.443062
Potential:     -245.706118
External:        +0.000000
XC:            -162.111118
Entropy (-ST):   -2.201911
Local:          +22.394240
--------------------------
Free energy:   -352.181845
Extrapolated:  -351.080890

Fermi level: -7.14374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18660    0.13456
  0   346     -7.13076    0.10391
  0   347     -7.11066    0.09290
  0   348     -7.08966    0.08177

  1   345     -7.14944    0.22855
  1   346     -7.11457    0.19004
  1   347     -7.09488    0.16898
  1   348     -7.07863    0.15232



Forces in eV/Ang:
  0 O    -0.00009   -0.01751    0.91958
  1 Pd   -0.00036   -0.02032   -0.18862
  2 Pd   -0.00024    0.04048    0.34253
  3 O    -1.44016   -0.00031   -0.72746
  4 O     1.44013   -0.00027   -0.72766
  5 O    -0.00125    0.00952   -1.17563
  6 O     0.00071    0.00131    1.07759
  7 Pd    0.00120   -0.01642    0.29323
  8 Pd    0.00143   -0.08510    0.50409
  9 O    -1.15914   -0.00008    0.04425
 10 O     1.15851   -0.00115    0.04328
 11 O    -0.00462    0.03035   -0.37225
 12 O     0.00095    0.04797    0.01882
 13 Pd    0.00044   -0.00556   -0.00558
 14 Pd    0.00023    0.08866    0.00075
 15 O     0.02531   -0.01431    0.00003
 16 O    -0.01519   -0.01519    0.00814
 17 O     0.00050   -0.00077    0.00142
 18 O     0.00572   -0.04215    0.00760
 19 Pd    0.04196    0.02398    0.00509
 20 Pd   -0.01652    0.02824    0.02881
 21 O    -0.03191   -0.06491    0.00976
 22 O    -0.06241    0.08519   -0.02177
 23 O    -0.00425   -0.02891   -0.02560
 24 O     0.00027   -0.00328    0.89864
 25 Pd    0.00059   -0.03687   -0.18560
 26 Pd   -0.00007   -0.00194    0.34148
 27 O    -1.44831    0.01389   -0.73083
 28 O     1.44841    0.01384   -0.73074
 29 O    -0.00298   -0.04713   -1.15157
 30 O     0.00035    0.00119    1.13635
 31 Pd    0.00044   -0.02636    0.24745
 32 Pd   -0.00012    0.16088    0.52966
 33 O    -1.21590   -0.01363    0.11917
 34 O     1.21550   -0.01027    0.11891
 35 O     0.00056   -0.01187   -0.37673
 36 O     0.02415   -0.02114    0.01026
 37 Pd   -0.00090    0.00974   -0.04583
 38 Pd   -0.00151   -0.02412    0.00303
 39 O    -0.01714   -0.01701   -0.00048
 40 O     0.01684   -0.01777    0.00077
 41 O     0.00003   -0.01761   -0.07152
 42 O    -0.00088    0.01264    0.01616
 43 Pd   -0.00280    0.02566    0.03156
 44 Pd   -0.01925    0.01996   -0.05932
 45 O    -0.00740   -0.01056   -0.00204
 46 O     0.03252   -0.00182   -0.00468
 47 O     0.00584    0.00485   -0.00129
 48 O    -0.00006    0.01725    0.91718
 49 Pd    0.00003    0.06675   -0.18769
 50 Pd   -0.00034   -0.03936    0.34433
 51 O    -1.44853   -0.01323   -0.72668
 52 O     1.44854   -0.01323   -0.72681
 53 O     0.00004    0.01276   -1.22926
 54 O     0.00085    0.00056    1.06835
 55 Pd    0.00016    0.03297    0.27195
 56 Pd    0.00233   -0.01086    0.57044
 57 O    -1.18948    0.02411    0.06215
 58 O     1.19059    0.02154    0.06303
 59 O    -0.00500    0.01101   -0.35853
 60 O    -0.00238   -0.02267    0.00735
 61 Pd   -0.00309    0.02330    0.00267
 62 Pd   -0.00089   -0.00043    0.00408
 63 O     0.01177   -0.00048   -0.00123
 64 O    -0.00652    0.00242    0.00243
 65 O    -0.00496   -0.01464   -0.01964
 66 O     0.00607    0.00615   -0.02924
 67 Pd    0.04408    0.00588   -0.00564
 68 Pd    0.03912   -0.02884    0.15823
 69 O    -0.07070    0.08822    0.04149
 70 O    -0.02897   -0.04961    0.02990
 71 O     0.01133    0.00203   -0.00958
 72 N    -0.06381   -0.27771   -0.13611
 73 N     0.01794    0.32019    0.28059
 74 O     0.00587   -0.07059   -0.15279
 75 O     0.03131   -0.00736   -0.26772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.599120    5.740050   24.815973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273952    4.660510   24.994446    ( 0.0000,  0.0000,  0.0000)
  74 O      2.931408    3.541980   25.240968    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146293    8.229019   23.058423    ( 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  13:02:08  -3.77   +inf  -351.159718    3      1      
iter:   2  13:06:24  -2.81  -2.56  -356.025923    3      1      
iter:   3  13:10:41  -3.12  -1.74  -351.132183    4      1      
iter:   4  13:14:58  -3.87  -2.69  -351.092674    3      1      
iter:   5  13:19:15  -4.43  -3.05  -351.082628    3      1      
iter:   6  13:23:31  -4.73  -3.36  -351.080784    3      1      
iter:   7  13:27:46  -5.47  -3.87  -351.080552    2      1      
iter:   8  13:32:02  -5.63  -3.96  -351.080288    2      1      
iter:   9  13:36:18  -5.94  -4.32  -351.080129    2      1      
iter:  10  13:40:35  -6.36  -4.36  -351.080197    2      1      
iter:  11  13:44:51  -6.55  -4.34  -351.080069    3      1      
iter:  12  13:49:08  -6.58  -4.41  -351.080242    2      1      
iter:  13  13:53:24  -6.91  -3.84  -351.080114    2      1      
iter:  14  13:57:39  -6.72  -4.51  -351.080101    3      1      
iter:  15  14:01:55  -6.90  -4.70  -351.080041    2      1      
iter:  16  14:06:11  -7.09  -4.79  -351.080078    2      1      
iter:  17  14:10:27  -7.36  -4.93  -351.080050    2      1      
iter:  18  14:14:44  -7.82  -5.00  -351.080072    2      1      

Converged after 18 iterations.

Dipole moment: (-56.949160, -50.917694, -0.336872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.487902
Potential:     -245.743851
External:        +0.000000
XC:            -162.118716
Entropy (-ST):   -2.202352
Local:          +22.395769
--------------------------
Free energy:   -352.181249
Extrapolated:  -351.080072

Fermi level: -7.14564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18852    0.13458
  0   346     -7.13248    0.10381
  0   347     -7.11226    0.09274
  0   348     -7.09145    0.08172

  1   345     -7.15127    0.22848
  1   346     -7.11654    0.19012
  1   347     -7.09683    0.16904
  1   348     -7.08066    0.15246



Forces in eV/Ang:
  0 O    -0.00009   -0.01749    0.91988
  1 Pd   -0.00034   -0.02031   -0.18845
  2 Pd   -0.00024    0.04046    0.34256
  3 O    -1.44004   -0.00028   -0.72777
  4 O     1.44001   -0.00024   -0.72797
  5 O    -0.00120    0.00951   -1.17597
  6 O     0.00071    0.00128    1.08063
  7 Pd    0.00118   -0.01640    0.29404
  8 Pd    0.00145   -0.08516    0.50471
  9 O    -1.15924   -0.00005    0.04437
 10 O     1.15863   -0.00113    0.04341
 11 O    -0.00459    0.03030   -0.37207
 12 O     0.00087    0.04789    0.01899
 13 Pd    0.00040   -0.00569   -0.00467
 14 Pd    0.00027    0.08857    0.00125
 15 O     0.02532   -0.01436   -0.00007
 16 O    -0.01522   -0.01510    0.00795
 17 O     0.00043   -0.00080    0.00166
 18 O     0.00589   -0.04212    0.00759
 19 Pd    0.03942    0.02356    0.00508
 20 Pd   -0.01582    0.02662    0.02620
 21 O    -0.03061   -0.06305    0.00700
 22 O    -0.05880    0.07942   -0.02225
 23 O    -0.00428   -0.02969   -0.02728
 24 O     0.00026   -0.00330    0.89890
 25 Pd    0.00055   -0.03692   -0.18540
 26 Pd   -0.00008   -0.00197    0.34149
 27 O    -1.44819    0.01386   -0.73115
 28 O     1.44828    0.01381   -0.73106
 29 O    -0.00293   -0.04712   -1.15185
 30 O     0.00035    0.00119    1.13947
 31 Pd    0.00041   -0.02641    0.24821
 32 Pd   -0.00011    0.16083    0.53031
 33 O    -1.21597   -0.01370    0.11927
 34 O     1.21560   -0.01034    0.11907
 35 O     0.00060   -0.01188   -0.37658
 36 O     0.02407   -0.02128    0.01053
 37 Pd   -0.00087    0.00976   -0.04527
 38 Pd   -0.00146   -0.02411    0.00353
 39 O    -0.01716   -0.01707   -0.00057
 40 O     0.01690   -0.01783    0.00074
 41 O    -0.00006   -0.01752   -0.07204
 42 O    -0.00071    0.01255    0.01606
 43 Pd   -0.00233    0.02549    0.02973
 44 Pd   -0.01865    0.02004   -0.06613
 45 O    -0.00820   -0.01066   -0.00310
 46 O     0.03252   -0.00188   -0.00558
 47 O     0.00595    0.00506   -0.00410
 48 O    -0.00007    0.01725    0.91748
 49 Pd    0.00005    0.06679   -0.18753
 50 Pd   -0.00033   -0.03932    0.34435
 51 O    -1.44840   -0.01323   -0.72702
 52 O     1.44841   -0.01323   -0.72715
 53 O     0.00005    0.01277   -1.22967
 54 O     0.00083    0.00060    1.07154
 55 Pd    0.00013    0.03301    0.27277
 56 Pd    0.00226   -0.01078    0.57129
 57 O    -1.18957    0.02414    0.06230
 58 O     1.19070    0.02158    0.06319
 59 O    -0.00503    0.01108   -0.35847
 60 O    -0.00226   -0.02254    0.00769
 61 Pd   -0.00305    0.02362    0.00353
 62 Pd   -0.00089   -0.00038    0.00474
 63 O     0.01181   -0.00035   -0.00134
 64 O    -0.00658    0.00242    0.00221
 65 O    -0.00588   -0.01495   -0.01847
 66 O     0.00602    0.00621   -0.02922
 67 Pd    0.04172    0.00643   -0.00745
 68 Pd    0.03819   -0.02706    0.16291
 69 O    -0.06961    0.08728    0.03795
 70 O    -0.02565   -0.04342    0.02917
 71 O     0.01018    0.00259   -0.01070
 72 N    -0.00953   -0.13888   -0.14595
 73 N    -0.03716    0.10953    0.36080
 74 O     0.03620    0.00165   -0.17902
 75 O     0.03610   -0.01840   -0.25380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.601770    5.738776   24.820081    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275961    4.660222   24.995341    ( 0.0000,  0.0000,  0.0000)
  74 O      2.932073    3.541600   25.245302    ( 0.0000,  0.0000,  0.0000)
  75 O      3.152359    8.229552   23.059504    ( 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  14:38:31  -3.80   +inf  -351.080503    3      1      
iter:   2  14:42:47  -4.34  -3.40  -351.110141    3      1      
iter:   3  14:47:01  -4.59  -2.86  -351.096867    3      1      
iter:   4  14:51:16  -5.08  -2.90  -351.079047    3      1      
iter:   5  14:55:32  -5.46  -3.92  -351.079339    3      1      
iter:   6  14:59:47  -5.62  -3.96  -351.078943    3      1      
iter:   7  15:04:02  -5.98  -4.04  -351.078982    2      1      
iter:   8  15:08:15  -6.46  -4.47  -351.078944    2      1      
iter:   9  15:12:32  -6.73  -4.52  -351.079079    2      1      
iter:  10  15:16:48  -7.00  -4.13  -351.078885    2      1      
iter:  11  15:21:05  -6.83  -4.42  -351.078990    2      1      
iter:  12  15:25:22  -6.53  -4.65  -351.078943    2      1      
iter:  13  15:29:38  -6.71  -4.96  -351.078977    2      1      
iter:  14  15:33:53  -6.99  -4.69  -351.078957    2      1      
iter:  15  15:38:09  -7.70  -4.52  -351.078954    2      1      

Converged after 15 iterations.

Dipole moment: (-56.949048, -50.916453, -0.339251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.543990
Potential:     -245.793590
External:        +0.000000
XC:            -162.124505
Entropy (-ST):   -2.202758
Local:          +22.396531
--------------------------
Free energy:   -352.180333
Extrapolated:  -351.078954

Fermi level: -7.14748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.19027    0.13453
  0   346     -7.13413    0.10371
  0   347     -7.11391    0.09264
  0   348     -7.09316    0.08165

  1   345     -7.15309    0.22846
  1   346     -7.11838    0.19012
  1   347     -7.09861    0.16898
  1   348     -7.08255    0.15252



Forces in eV/Ang:
  0 O    -0.00010   -0.01750    0.92009
  1 Pd   -0.00032   -0.02039   -0.18821
  2 Pd   -0.00025    0.04043    0.34299
  3 O    -1.43992   -0.00031   -0.72740
  4 O     1.43988   -0.00027   -0.72760
  5 O    -0.00109    0.00953   -1.17598
  6 O     0.00071    0.00124    1.08078
  7 Pd    0.00116   -0.01639    0.29463
  8 Pd    0.00146   -0.08522    0.50504
  9 O    -1.15915   -0.00003    0.04450
 10 O     1.15855   -0.00113    0.04356
 11 O    -0.00454    0.03030   -0.37191
 12 O     0.00044    0.04784    0.01928
 13 Pd    0.00053   -0.00530   -0.00402
 14 Pd    0.00032    0.08870    0.00169
 15 O     0.02514   -0.01431    0.00018
 16 O    -0.01518   -0.01493    0.00821
 17 O     0.00037   -0.00052    0.00389
 18 O     0.00600   -0.04224    0.00719
 19 Pd    0.03731    0.02372    0.00481
 20 Pd   -0.01512    0.02670    0.02533
 21 O    -0.02833   -0.05858    0.00432
 22 O    -0.05624    0.07474   -0.02163
 23 O    -0.00411   -0.02947   -0.02845
 24 O     0.00025   -0.00329    0.89910
 25 Pd    0.00053   -0.03694   -0.18517
 26 Pd   -0.00008   -0.00194    0.34191
 27 O    -1.44806    0.01386   -0.73081
 28 O     1.44814    0.01380   -0.73073
 29 O    -0.00283   -0.04714   -1.15185
 30 O     0.00034    0.00120    1.13966
 31 Pd    0.00038   -0.02642    0.24889
 32 Pd   -0.00013    0.16085    0.53065
 33 O    -1.21588   -0.01370    0.11938
 34 O     1.21555   -0.01034    0.11926
 35 O     0.00064   -0.01188   -0.37641
 36 O     0.02373   -0.02141    0.01077
 37 Pd   -0.00088    0.00989   -0.04463
 38 Pd   -0.00141   -0.02426    0.00402
 39 O    -0.01719   -0.01706   -0.00050
 40 O     0.01696   -0.01783    0.00092
 41 O     0.00008   -0.01771   -0.07003
 42 O    -0.00060    0.01264    0.01564
 43 Pd   -0.00166    0.02536    0.02971
 44 Pd   -0.01802    0.01947   -0.06651
 45 O    -0.00907   -0.01065   -0.00441
 46 O     0.03274   -0.00179   -0.00590
 47 O     0.00617    0.00488   -0.00508
 48 O    -0.00007    0.01726    0.91771
 49 Pd    0.00007    0.06688   -0.18730
 50 Pd   -0.00032   -0.03931    0.34480
 51 O    -1.44828   -0.01319   -0.72666
 52 O     1.44828   -0.01319   -0.72678
 53 O     0.00003    0.01276   -1.22986
 54 O     0.00079    0.00062    1.07156
 55 Pd    0.00012    0.03303    0.27336
 56 Pd    0.00219   -0.01078    0.57172
 57 O    -1.18949    0.02414    0.06241
 58 O     1.19063    0.02159    0.06332
 59 O    -0.00501    0.01108   -0.35843
 60 O    -0.00210   -0.02254    0.00782
 61 Pd   -0.00286    0.02333    0.00414
 62 Pd   -0.00094   -0.00039    0.00510
 63 O     0.01163   -0.00038   -0.00106
 64 O    -0.00654    0.00229    0.00249
 65 O    -0.00511   -0.01524   -0.01960
 66 O     0.00609    0.00624   -0.02988
 67 Pd    0.03967    0.00635   -0.00782
 68 Pd    0.03473   -0.02644    0.17318
 69 O    -0.06818    0.08363    0.03581
 70 O    -0.02280   -0.03856    0.03105
 71 O     0.01015    0.00258   -0.01250
 72 N     0.03846   -0.02586   -0.16848
 73 N    -0.10085   -0.06741    0.42826
 74 O     0.05315    0.07721   -0.22688
 75 O     0.04385   -0.03671   -0.25189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.604585    5.736831   24.822138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277230    4.661016   24.999854    ( 0.0000,  0.0000,  0.0000)
  74 O      2.932790    3.541000   25.245913    ( 0.0000,  0.0000,  0.0000)
  75 O      3.158913    8.229389   23.057773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:28:08  -3.79   +inf  -351.086039    3      1      
iter:   2  16:32:24  -4.18  -3.36  -351.105340    3      1      
iter:   3  16:36:40  -4.46  -2.96  -351.107439    3      1      
iter:   4  16:40:57  -4.89  -2.80  -351.084351    2      1      
iter:   5  16:45:13  -5.37  -3.41  -351.081619    3      1      
iter:   6  16:49:29  -5.77  -3.88  -351.081466    2      1      
iter:   7  16:53:32  -5.84  -3.92  -351.081334    2      1      
iter:   8  16:57:47  -6.05  -4.31  -351.081201    2      1      
iter:   9  17:02:02  -6.47  -4.33  -351.081354    2      1      
iter:  10  17:06:19  -6.64  -3.96  -351.081234    2      1      
iter:  11  17:10:35  -6.74  -4.39  -351.081185    2      1      
iter:  12  17:14:51  -6.77  -4.57  -351.081362    2      1      
iter:  13  17:19:07  -6.40  -4.22  -351.081175    3      1      
iter:  14  17:23:22  -6.58  -4.57  -351.081240    2      1      
iter:  15  17:27:42  -7.36  -4.74  -351.081216    2      1      
iter:  16  17:31:57  -7.72  -4.64  -351.081225    2      1      

Converged after 16 iterations.

Dipole moment: (-56.949511, -50.914270, -0.339614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.824726
Potential:     -246.019820
External:        +0.000000
XC:            -162.182801
Entropy (-ST):   -2.202556
Local:          +22.397947
--------------------------
Free energy:   -352.182503
Extrapolated:  -351.081225

Fermi level: -7.14779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.19069    0.13458
  0   346     -7.13453    0.10375
  0   347     -7.11397    0.09250
  0   348     -7.09341    0.08162

  1   345     -7.15335    0.22839
  1   346     -7.11862    0.19004
  1   347     -7.09894    0.16899
  1   348     -7.08275    0.15240



Forces in eV/Ang:
  0 O    -0.00010   -0.01756    0.92050
  1 Pd   -0.00031   -0.02061   -0.18789
  2 Pd   -0.00025    0.04029    0.34348
  3 O    -1.44010   -0.00044   -0.72711
  4 O     1.44007   -0.00040   -0.72730
  5 O    -0.00103    0.00954   -1.17574
  6 O     0.00070    0.00107    1.07990
  7 Pd    0.00114   -0.01658    0.29412
  8 Pd    0.00150   -0.08551    0.50463
  9 O    -1.15923   -0.00021    0.04431
 10 O     1.15864   -0.00133    0.04339
 11 O    -0.00450    0.03009   -0.37239
 12 O     0.00025    0.04735    0.01936
 13 Pd    0.00045   -0.00594   -0.00480
 14 Pd    0.00037    0.08853    0.00102
 15 O     0.02502   -0.01459   -0.00009
 16 O    -0.01512   -0.01507    0.00787
 17 O     0.00033   -0.00103    0.00273
 18 O     0.00618   -0.04211    0.00742
 19 Pd    0.03460    0.02384    0.00303
 20 Pd   -0.01437    0.02696    0.02191
 21 O    -0.02569   -0.05448   -0.00048
 22 O    -0.05397    0.07108   -0.02421
 23 O    -0.00424   -0.03033   -0.03026
 24 O     0.00025   -0.00323    0.89951
 25 Pd    0.00049   -0.03695   -0.18496
 26 Pd   -0.00008   -0.00180    0.34240
 27 O    -1.44821    0.01386   -0.73060
 28 O     1.44829    0.01380   -0.73052
 29 O    -0.00276   -0.04714   -1.15156
 30 O     0.00033    0.00138    1.13878
 31 Pd    0.00034   -0.02642    0.24842
 32 Pd   -0.00012    0.16114    0.53023
 33 O    -1.21593   -0.01371    0.11921
 34 O     1.21564   -0.01035    0.11915
 35 O     0.00067   -0.01168   -0.37687
 36 O     0.02354   -0.02097    0.01100
 37 Pd   -0.00083    0.00992   -0.04552
 38 Pd   -0.00136   -0.02407    0.00332
 39 O    -0.01718   -0.01705   -0.00077
 40 O     0.01697   -0.01783    0.00072
 41 O    -0.00007   -0.01709   -0.07172
 42 O    -0.00041    0.01251    0.01581
 43 Pd   -0.00121    0.02529    0.02746
 44 Pd   -0.01727    0.01837   -0.07271
 45 O    -0.00890   -0.01078   -0.00652
 46 O     0.03187   -0.00186   -0.00767
 47 O     0.00620    0.00520   -0.00774
 48 O    -0.00007    0.01726    0.91817
 49 Pd    0.00009    0.06710   -0.18697
 50 Pd   -0.00031   -0.03931    0.34539
 51 O    -1.44846   -0.01307   -0.72637
 52 O     1.44847   -0.01306   -0.72649
 53 O     0.00003    0.01276   -1.22969
 54 O     0.00076    0.00062    1.07037
 55 Pd    0.00009    0.03320    0.27285
 56 Pd    0.00211   -0.01078    0.57153
 57 O    -1.18956    0.02433    0.06224
 58 O     1.19071    0.02179    0.06316
 59 O    -0.00499    0.01108   -0.35882
 60 O    -0.00197   -0.02250    0.00690
 61 Pd   -0.00287    0.02398    0.00338
 62 Pd   -0.00097   -0.00041    0.00444
 63 O     0.01151   -0.00013   -0.00129
 64 O    -0.00647    0.00243    0.00217
 65 O    -0.00520   -0.01538   -0.01952
 66 O     0.00575    0.00624   -0.02949
 67 Pd    0.03719    0.00642   -0.01096
 68 Pd    0.03603   -0.02598    0.13620
 69 O    -0.06577    0.08004    0.02975
 70 O    -0.02105   -0.03514    0.02799
 71 O     0.00877    0.00305   -0.01413
 72 N     0.09413    0.15127   -0.14733
 73 N    -0.14424   -0.27647    0.43941
 74 O     0.05570    0.11408   -0.21234
 75 O     0.04685   -0.04927   -0.20685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.607589    5.734977   24.823851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278371    4.662014   25.005760    ( 0.0000,  0.0000,  0.0000)
  74 O      2.933357    3.539977   25.245932    ( 0.0000,  0.0000,  0.0000)
  75 O      3.165629    8.229056   23.055205    ( 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  18:03:53  -3.64   +inf  -351.108605    3      1      
iter:   2  18:08:09  -3.27  -2.83  -352.733365    4      1      
iter:   3  18:12:24  -3.46  -1.96  -351.157368    3      1      
iter:   4  18:16:41  -4.22  -2.58  -351.088889    3      1      
iter:   5  18:20:57  -4.95  -3.33  -351.084772    2      1      
iter:   6  18:25:12  -5.34  -3.71  -351.084471    3      1      
iter:   7  18:29:27  -5.91  -4.07  -351.084214    3      1      
iter:   8  18:33:43  -5.81  -3.96  -351.084031    2      1      
iter:   9  18:37:58  -6.03  -4.07  -351.083762    3      1      
iter:  10  18:42:14  -6.36  -4.11  -351.083881    2      1      
iter:  11  18:46:28  -6.56  -4.35  -351.083843    2      1      
iter:  12  18:50:43  -6.34  -4.30  -351.083991    2      1      
iter:  13  18:54:59  -6.79  -4.23  -351.083835    2      1      
iter:  14  18:59:14  -6.96  -4.67  -351.083841    2      1      
iter:  15  19:03:30  -6.66  -4.84  -351.083809    2      1      
iter:  16  19:07:44  -7.42  -4.52  -351.083896    2      1      

Converged after 16 iterations.

Dipole moment: (-56.949636, -50.911388, -0.338173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.025221
Potential:     -246.177262
External:        +0.000000
XC:            -162.228467
Entropy (-ST):   -2.202144
Local:          +22.397685
--------------------------
Free energy:   -352.184968
Extrapolated:  -351.083896

Fermi level: -7.14701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18980    0.13452
  0   346     -7.13378    0.10377
  0   347     -7.11275    0.09226
  0   348     -7.09246    0.08153

  1   345     -7.15265    0.22848
  1   346     -7.11777    0.18996
  1   347     -7.09807    0.16890
  1   348     -7.08192    0.15235



Forces in eV/Ang:
  0 O    -0.00011   -0.01741    0.92028
  1 Pd   -0.00029   -0.02040   -0.18905
  2 Pd   -0.00025    0.04049    0.34224
  3 O    -1.44026   -0.00026   -0.72771
  4 O     1.44023   -0.00022   -0.72789
  5 O    -0.00093    0.00963   -1.17625
  6 O     0.00071    0.00133    1.07854
  7 Pd    0.00111   -0.01630    0.29331
  8 Pd    0.00153   -0.08520    0.50365
  9 O    -1.15913    0.00003    0.04397
 10 O     1.15856   -0.00109    0.04306
 11 O    -0.00446    0.03033   -0.37226
 12 O    -0.00010    0.04719    0.01977
 13 Pd    0.00033   -0.00622   -0.00386
 14 Pd    0.00042    0.08885    0.00208
 15 O     0.02482   -0.01456    0.00011
 16 O    -0.01501   -0.01488    0.00806
 17 O     0.00035   -0.00111    0.00416
 18 O     0.00628   -0.04202    0.00769
 19 Pd    0.03221    0.02493    0.00330
 20 Pd   -0.01372    0.02814    0.02302
 21 O    -0.02277   -0.04917   -0.00375
 22 O    -0.05212    0.06783   -0.02591
 23 O    -0.00418   -0.03019   -0.02936
 24 O     0.00025   -0.00335    0.89931
 25 Pd    0.00046   -0.03694   -0.18595
 26 Pd   -0.00009   -0.00200    0.34116
 27 O    -1.44842    0.01386   -0.73108
 28 O     1.44849    0.01381   -0.73101
 29 O    -0.00266   -0.04721   -1.15204
 30 O     0.00033    0.00113    1.13740
 31 Pd    0.00030   -0.02641    0.24752
 32 Pd   -0.00012    0.16086    0.52919
 33 O    -1.21589   -0.01370    0.11891
 34 O     1.21564   -0.01034    0.11891
 35 O     0.00072   -0.01192   -0.37677
 36 O     0.02324   -0.02076    0.01145
 37 Pd   -0.00077    0.01000   -0.04483
 38 Pd   -0.00130   -0.02438    0.00440
 39 O    -0.01722   -0.01706   -0.00069
 40 O     0.01703   -0.01784    0.00089
 41 O    -0.00007   -0.01693   -0.07017
 42 O    -0.00036    0.01243    0.01603
 43 Pd   -0.00064    0.02522    0.02893
 44 Pd   -0.01664    0.01688   -0.07056
 45 O    -0.00964   -0.01073   -0.00694
 46 O     0.03208   -0.00181   -0.00755
 47 O     0.00613    0.00523   -0.00635
 48 O    -0.00008    0.01723    0.91781
 49 Pd    0.00010    0.06690   -0.18814
 50 Pd   -0.00030   -0.03931    0.34401
 51 O    -1.44862   -0.01325   -0.72697
 52 O     1.44863   -0.01325   -0.72708
 53 O     0.00001    0.01275   -1.23035
 54 O     0.00072    0.00061    1.06937
 55 Pd    0.00007    0.03294    0.27205
 56 Pd    0.00204   -0.01079    0.57092
 57 O    -1.18947    0.02406    0.06189
 58 O     1.19064    0.02153    0.06282
 59 O    -0.00501    0.01108   -0.35865
 60 O    -0.00179   -0.02249    0.00608
 61 Pd   -0.00291    0.02416    0.00429
 62 Pd   -0.00094   -0.00040    0.00554
 63 O     0.01131   -0.00018   -0.00107
 64 O    -0.00636    0.00222    0.00235
 65 O    -0.00449   -0.01531   -0.01665
 66 O     0.00578    0.00624   -0.02950
 67 Pd    0.03498    0.00552   -0.01060
 68 Pd    0.03687   -0.02680    0.08767
 69 O    -0.06326    0.07485    0.02643
 70 O    -0.01953   -0.03250    0.02707
 71 O     0.00947    0.00285   -0.01290
 72 N     0.12145    0.32229   -0.14933
 73 N    -0.20543   -0.50149    0.41063
 74 O     0.06196    0.18440   -0.20176
 75 O     0.03605   -0.05044   -0.15321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.610722    5.733144   24.824293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278801    4.662859   25.014736    ( 0.0000,  0.0000,  0.0000)
  74 O      2.933916    3.539012   25.244441    ( 0.0000,  0.0000,  0.0000)
  75 O      3.172794    8.228552   23.050605    ( 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  19:53:22  -3.34   +inf  -351.111695    3      1      
iter:   2  19:57:39  -3.31  -2.86  -352.401349    3      1      
iter:   3  20:01:54  -3.50  -1.99  -351.152024    3      1      
iter:   4  20:06:11  -4.19  -2.61  -351.093854    3      1      
iter:   5  20:10:27  -4.82  -3.16  -351.091721    3      1      
iter:   6  20:14:42  -5.29  -3.36  -351.088870    2      1      
iter:   7  20:18:58  -5.66  -3.78  -351.088494    2      1      
iter:   8  20:23:10  -5.78  -3.90  -351.088247    2      1      
iter:   9  20:27:01  -5.72  -4.15  -351.088016    3      1      
iter:  10  20:30:55  -5.66  -4.19  -351.087777    3      1      
iter:  11  20:34:49  -6.17  -4.25  -351.088036    2      1      
iter:  12  20:38:42  -6.56  -4.27  -351.087939    3      1      
iter:  13  20:42:34  -6.64  -4.27  -351.087942    2      1      
iter:  14  20:46:27  -7.06  -4.24  -351.087959    2      1      
iter:  15  20:50:20  -7.19  -4.27  -351.087983    2      1      
iter:  16  20:54:12  -7.33  -4.80  -351.087959    2      1      
iter:  17  20:58:05  -7.50  -4.72  -351.088017    2      1      

Converged after 17 iterations.

Dipole moment: (-56.950498, -50.909197, -0.334680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.328043
Potential:     -246.425290
External:        +0.000000
XC:            -162.288606
Entropy (-ST):   -2.201369
Local:          +22.398520
--------------------------
Free energy:   -352.188702
Extrapolated:  -351.088017

Fermi level: -7.14419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18702    0.13455
  0   346     -7.13096    0.10377
  0   347     -7.10939    0.09197
  0   348     -7.08944    0.08143

  1   345     -7.14971    0.22835
  1   346     -7.11492    0.18993
  1   347     -7.09530    0.16895
  1   348     -7.07899    0.15224



Forces in eV/Ang:
  0 O    -0.00011   -0.01741    0.91978
  1 Pd   -0.00028   -0.02049   -0.18933
  2 Pd   -0.00026    0.04048    0.34161
  3 O    -1.44019   -0.00028   -0.72798
  4 O     1.44015   -0.00024   -0.72815
  5 O    -0.00082    0.00959   -1.17613
  6 O     0.00070    0.00127    1.07948
  7 Pd    0.00108   -0.01632    0.29360
  8 Pd    0.00159   -0.08526    0.50387
  9 O    -1.15914   -0.00001    0.04410
 10 O     1.15858   -0.00114    0.04320
 11 O    -0.00441    0.03027   -0.37211
 12 O    -0.00048    0.04682    0.02051
 13 Pd    0.00004   -0.00722   -0.00440
 14 Pd    0.00047    0.08886    0.00184
 15 O     0.02471   -0.01479    0.00004
 16 O    -0.01498   -0.01491    0.00798
 17 O     0.00029   -0.00141    0.00439
 18 O     0.00635   -0.04200    0.00768
 19 Pd    0.02934    0.02588    0.00333
 20 Pd   -0.01293    0.02946    0.02422
 21 O    -0.01924   -0.04410   -0.00645
 22 O    -0.05056    0.06471   -0.02893
 23 O    -0.00428   -0.03047   -0.02778
 24 O     0.00024   -0.00334    0.89880
 25 Pd    0.00042   -0.03694   -0.18626
 26 Pd   -0.00009   -0.00198    0.34054
 27 O    -1.44836    0.01388   -0.73134
 28 O     1.44842    0.01382   -0.73128
 29 O    -0.00255   -0.04720   -1.15192
 30 O     0.00032    0.00119    1.13832
 31 Pd    0.00026   -0.02640    0.24775
 32 Pd   -0.00010    0.16095    0.52934
 33 O    -1.21594   -0.01369    0.11906
 34 O     1.21572   -0.01033    0.11911
 35 O     0.00076   -0.01185   -0.37660
 36 O     0.02293   -0.02038    0.01219
 37 Pd   -0.00069    0.01003   -0.04509
 38 Pd   -0.00124   -0.02436    0.00416
 39 O    -0.01720   -0.01706   -0.00074
 40 O     0.01702   -0.01784    0.00089
 41 O    -0.00012   -0.01658   -0.06966
 42 O    -0.00034    0.01240    0.01602
 43 Pd   -0.00032    0.02527    0.02992
 44 Pd   -0.01566    0.01567   -0.06669
 45 O    -0.00952   -0.01082   -0.00685
 46 O     0.03147   -0.00199   -0.00707
 47 O     0.00583    0.00560   -0.00430
 48 O    -0.00008    0.01721    0.91731
 49 Pd    0.00012    0.06698   -0.18841
 50 Pd   -0.00029   -0.03932    0.34342
 51 O    -1.44855   -0.01324   -0.72723
 52 O     1.44856   -0.01323   -0.72733
 53 O    -0.00003    0.01277   -1.23029
 54 O     0.00067    0.00060    1.07032
 55 Pd    0.00004    0.03294    0.27232
 56 Pd    0.00196   -0.01082    0.57162
 57 O    -1.18949    0.02410    0.06201
 58 O     1.19067    0.02157    0.06297
 59 O    -0.00498    0.01107   -0.35845
 60 O    -0.00156   -0.02250    0.00520
 61 Pd   -0.00310    0.02505    0.00373
 62 Pd   -0.00089   -0.00041    0.00518
 63 O     0.01120    0.00004   -0.00110
 64 O    -0.00632    0.00227    0.00228
 65 O    -0.00363   -0.01517   -0.01382
 66 O     0.00546    0.00625   -0.02954
 67 Pd    0.03232    0.00469   -0.01015
 68 Pd    0.04035   -0.02874   -0.00474
 69 O    -0.06008    0.07000    0.02350
 70 O    -0.01839   -0.02981    0.02476
 71 O     0.00987    0.00271   -0.01125
 72 N     0.10116    0.36751   -0.10937
 73 N    -0.18035   -0.54117    0.27546
 74 O     0.04338    0.17698   -0.14846
 75 O     0.02483   -0.03385   -0.04108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.613468    5.730957   24.824142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279127    4.663975   25.024346    ( 0.0000,  0.0000,  0.0000)
  74 O      2.934371    3.538103   25.242535    ( 0.0000,  0.0000,  0.0000)
  75 O      3.179904    8.228220   23.045573    ( 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  21:55:27  -3.28   +inf  -351.120124    3      1      
iter:   2  21:59:22  -3.17  -2.80  -353.027941    3      1      
iter:   3  22:03:17  -3.39  -1.92  -351.146175    3      1      
iter:   4  22:07:11  -4.23  -2.65  -351.097718    3      1      
iter:   5  22:11:04  -4.82  -3.17  -351.093631    3      1      
iter:   6  22:14:59  -5.22  -3.48  -351.091310    3      1      
iter:   7  22:18:54  -5.61  -3.68  -351.090826    3      1      
iter:   8  22:22:47  -5.69  -3.92  -351.090635    2      1      
iter:   9  22:26:41  -5.61  -3.96  -351.090289    3      1      
iter:  10  22:30:36  -5.79  -3.85  -351.090164    3      1      
iter:  11  22:34:30  -6.08  -4.28  -351.090319    2      1      
iter:  12  22:38:24  -6.44  -4.27  -351.090181    2      1      
iter:  13  22:42:18  -6.83  -4.41  -351.090343    2      1      
iter:  14  22:46:12  -6.89  -4.27  -351.090316    2      1      
iter:  15  22:50:06  -6.99  -4.65  -351.090303    2      1      
iter:  16  22:54:00  -7.16  -4.45  -351.090332    2      1      
iter:  17  22:57:55  -7.54  -4.69  -351.090340    2      1      

Converged after 17 iterations.

Dipole moment: (-56.951300, -50.906065, -0.330817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.690767
Potential:     -246.713905
External:        +0.000000
XC:            -162.364464
Entropy (-ST):   -2.200541
Local:          +22.397532
--------------------------
Free energy:   -352.190611
Extrapolated:  -351.090340

Fermi level: -7.14086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18372    0.13457
  0   346     -7.12762    0.10377
  0   347     -7.10557    0.09171
  0   348     -7.08592    0.08134

  1   345     -7.14623    0.22819
  1   346     -7.11153    0.18987
  1   347     -7.09201    0.16901
  1   348     -7.07553    0.15211



Forces in eV/Ang:
  0 O    -0.00011   -0.01740    0.91986
  1 Pd   -0.00026   -0.02058   -0.18888
  2 Pd   -0.00026    0.04045    0.34211
  3 O    -1.44023   -0.00029   -0.72816
  4 O     1.44020   -0.00026   -0.72832
  5 O    -0.00070    0.00961   -1.17599
  6 O     0.00070    0.00127    1.08037
  7 Pd    0.00105   -0.01633    0.29394
  8 Pd    0.00162   -0.08532    0.50399
  9 O    -1.15920   -0.00004    0.04420
 10 O     1.15866   -0.00119    0.04333
 11 O    -0.00436    0.03023   -0.37212
 12 O    -0.00088    0.04656    0.02118
 13 Pd   -0.00005   -0.00819   -0.00534
 14 Pd    0.00053    0.08887    0.00112
 15 O     0.02441   -0.01495   -0.00008
 16 O    -0.01481   -0.01493    0.00788
 17 O     0.00031   -0.00172    0.00328
 18 O     0.00645   -0.04183    0.00773
 19 Pd    0.02690    0.02725    0.00091
 20 Pd   -0.01213    0.03126    0.02170
 21 O    -0.01506   -0.03681   -0.01198
 22 O    -0.04987    0.06295   -0.03207
 23 O    -0.00426   -0.03071   -0.02831
 24 O     0.00024   -0.00334    0.89888
 25 Pd    0.00039   -0.03695   -0.18580
 26 Pd   -0.00009   -0.00195    0.34103
 27 O    -1.44841    0.01388   -0.73155
 28 O     1.44846    0.01382   -0.73149
 29 O    -0.00243   -0.04722   -1.15176
 30 O     0.00032    0.00120    1.13923
 31 Pd    0.00021   -0.02640    0.24806
 32 Pd   -0.00010    0.16102    0.52944
 33 O    -1.21602   -0.01369    0.11919
 34 O     1.21585   -0.01033    0.11930
 35 O     0.00080   -0.01181   -0.37660
 36 O     0.02259   -0.02011    0.01292
 37 Pd   -0.00064    0.01001   -0.04594
 38 Pd   -0.00118   -0.02436    0.00340
 39 O    -0.01725   -0.01705   -0.00082
 40 O     0.01708   -0.01784    0.00091
 41 O    -0.00017   -0.01622   -0.07078
 42 O    -0.00025    0.01221    0.01607
 43 Pd    0.00023    0.02548    0.02866
 44 Pd   -0.01494    0.01366   -0.06928
 45 O    -0.00943   -0.01090   -0.00808
 46 O     0.03082   -0.00199   -0.00751
 47 O     0.00599    0.00567   -0.00532
 48 O    -0.00008    0.01721    0.91738
 49 Pd    0.00014    0.06708   -0.18796
 50 Pd   -0.00028   -0.03932    0.34393
 51 O    -1.44860   -0.01323   -0.72741
 52 O     1.44860   -0.01322   -0.72751
 53 O    -0.00005    0.01277   -1.23022
 54 O     0.00063    0.00060    1.07120
 55 Pd    0.00001    0.03295    0.27264
 56 Pd    0.00188   -0.01083    0.57218
 57 O    -1.18956    0.02415    0.06213
 58 O     1.19075    0.02162    0.06310
 59 O    -0.00496    0.01108   -0.35842
 60 O    -0.00136   -0.02250    0.00406
 61 Pd   -0.00310    0.02604    0.00264
 62 Pd   -0.00092   -0.00042    0.00435
 63 O     0.01090    0.00019   -0.00124
 64 O    -0.00612    0.00230    0.00213
 65 O    -0.00270   -0.01518   -0.01107
 66 O     0.00534    0.00627   -0.02967
 67 Pd    0.03016    0.00331   -0.01289
 68 Pd    0.04196   -0.03081   -0.10528
 69 O    -0.05670    0.06343    0.01762
 70 O    -0.01772   -0.02821    0.02226
 71 O     0.01023    0.00278   -0.01160
 72 N     0.10520    0.47137   -0.07274
 73 N    -0.16633   -0.62901    0.13308
 74 O     0.02769    0.16758   -0.08855
 75 O     0.01101   -0.00715    0.08541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.615127    5.728583   24.821169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278676    4.665218   25.037382    ( 0.0000,  0.0000,  0.0000)
  74 O      2.934488    3.537357   25.239230    ( 0.0000,  0.0000,  0.0000)
  75 O      3.186072    8.229018   23.038634    ( 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  23:35:23  -3.01   +inf  -351.180937    2      1      
iter:   2  23:39:19  -2.71  -2.56  -355.981560    3      1      
iter:   3  23:43:13  -2.89  -1.76  -351.435205    4      1      
iter:   4  23:47:07  -3.61  -2.27  -351.125450    4      1      
iter:   5  23:51:01  -4.10  -2.84  -351.092996    3      1      
iter:   6  23:54:56  -4.76  -3.61  -351.092580    3      1      
iter:   7  23:58:50  -5.01  -3.41  -351.090854    3      1      
iter:   8  00:02:44  -5.53  -3.91  -351.090776    2      1      
iter:   9  00:06:39  -5.79  -3.86  -351.090347    2      1      
iter:  10  00:10:32  -6.00  -3.73  -351.090706    3      1      
iter:  11  00:14:27  -5.61  -3.82  -351.089696    3      1      
iter:  12  00:18:23  -5.72  -4.16  -351.089949    2      1      
iter:  13  00:22:17  -6.49  -4.16  -351.089761    2      1      
iter:  14  00:26:13  -6.35  -4.18  -351.089879    2      1      
iter:  15  00:30:09  -6.51  -4.45  -351.089955    2      1      
iter:  16  00:34:03  -6.77  -4.17  -351.090060    2      1      
iter:  17  00:37:58  -7.10  -4.36  -351.090007    2      1      
iter:  18  00:41:53  -7.23  -4.64  -351.090067    2      1      
iter:  19  00:45:52  -7.15  -4.61  -351.090002    2      1      
iter:  20  00:49:47  -7.15  -4.06  -351.090040    2      1      
iter:  21  00:53:45  -7.55  -4.78  -351.090039    2      1      

Converged after 21 iterations.

Dipole moment: (-56.953017, -50.902340, -0.326414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.152104
Potential:     -247.085324
External:        +0.000000
XC:            -162.453596
Entropy (-ST):   -2.199337
Local:          +22.396446
--------------------------
Free energy:   -352.189707
Extrapolated:  -351.090039

Fermi level: -7.13694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17977    0.13455
  0   346     -7.12352    0.10367
  0   347     -7.10097    0.09134
  0   348     -7.08172    0.08119

  1   345     -7.14214    0.22800
  1   346     -7.10764    0.18990
  1   347     -7.08818    0.16910
  1   348     -7.07157    0.15207



Forces in eV/Ang:
  0 O    -0.00012   -0.01737    0.91946
  1 Pd   -0.00025   -0.02063   -0.18862
  2 Pd   -0.00026    0.04048    0.34240
  3 O    -1.44018   -0.00027   -0.72835
  4 O     1.44014   -0.00024   -0.72852
  5 O    -0.00068    0.00960   -1.17634
  6 O     0.00070    0.00125    1.08295
  7 Pd    0.00102   -0.01627    0.29458
  8 Pd    0.00168   -0.08536    0.50427
  9 O    -1.15913   -0.00003    0.04415
 10 O     1.15861   -0.00119    0.04329
 11 O    -0.00436    0.03024   -0.37233
 12 O    -0.00089    0.04628    0.02196
 13 Pd   -0.00037   -0.00946   -0.00683
 14 Pd    0.00058    0.08899    0.00075
 15 O     0.02439   -0.01501   -0.00037
 16 O    -0.01475   -0.01484    0.00746
 17 O     0.00006   -0.00100    0.00290
 18 O     0.00675   -0.04170    0.00738
 19 Pd    0.02370    0.02865    0.00145
 20 Pd   -0.01147    0.03298    0.02336
 21 O    -0.00923   -0.02954   -0.01281
 22 O    -0.05120    0.06505   -0.03327
 23 O    -0.00441   -0.03065   -0.02566
 24 O     0.00023   -0.00336    0.89847
 25 Pd    0.00035   -0.03695   -0.18556
 26 Pd   -0.00009   -0.00198    0.34133
 27 O    -1.44837    0.01387   -0.73176
 28 O     1.44843    0.01381   -0.73170
 29 O    -0.00240   -0.04720   -1.15210
 30 O     0.00032    0.00123    1.14180
 31 Pd    0.00017   -0.02640    0.24868
 32 Pd   -0.00006    0.16104    0.52982
 33 O    -1.21597   -0.01370    0.11911
 34 O     1.21583   -0.01034    0.11927
 35 O     0.00080   -0.01182   -0.37681
 36 O     0.02261   -0.02003    0.01355
 37 Pd   -0.00056    0.01003   -0.04648
 38 Pd   -0.00114   -0.02449    0.00305
 39 O    -0.01713   -0.01707   -0.00103
 40 O     0.01699   -0.01786    0.00069
 41 O    -0.00033   -0.01677   -0.07074
 42 O    -0.00005    0.01210    0.01576
 43 Pd    0.00036    0.02570    0.03017
 44 Pd   -0.01397    0.01154   -0.06634
 45 O    -0.00964   -0.01101   -0.00598
 46 O     0.03030   -0.00235   -0.00524
 47 O     0.00539    0.00575   -0.00260
 48 O    -0.00008    0.01720    0.91695
 49 Pd    0.00015    0.06711   -0.18770
 50 Pd   -0.00028   -0.03932    0.34427
 51 O    -1.44855   -0.01325   -0.72761
 52 O     1.44855   -0.01323   -0.72771
 53 O    -0.00005    0.01279   -1.23068
 54 O     0.00062    0.00059    1.07386
 55 Pd   -0.00001    0.03290    0.27330
 56 Pd    0.00182   -0.01090    0.57312
 57 O    -1.18951    0.02413    0.06207
 58 O     1.19072    0.02162    0.06305
 59 O    -0.00499    0.01108   -0.35876
 60 O    -0.00128   -0.02249    0.00278
 61 Pd   -0.00335    0.02772    0.00113
 62 Pd   -0.00086   -0.00046    0.00362
 63 O     0.01087    0.00033   -0.00156
 64 O    -0.00607    0.00230    0.00169
 65 O    -0.00353   -0.01552   -0.00927
 66 O     0.00508    0.00630   -0.03007
 67 Pd    0.02688    0.00182   -0.01201
 68 Pd    0.04975   -0.03519   -0.23013
 69 O    -0.05247    0.05851    0.01750
 70 O    -0.01749   -0.02784    0.02151
 71 O     0.00712    0.00269   -0.00902
 72 N     0.10817    0.45213    0.03968
 73 N    -0.13528   -0.57371   -0.06574
 74 O     0.00161    0.09330    0.02871
 75 O    -0.00009    0.00366    0.24146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.617407    5.725989   24.819390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278498    4.665967   25.050488    ( 0.0000,  0.0000,  0.0000)
  74 O      2.934685    3.536631   25.237751    ( 0.0000,  0.0000,  0.0000)
  75 O      3.193404    8.230215   23.032475    ( 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  01:06:43  -3.07   +inf  -351.102522    3      1      
iter:   2  01:10:44  -3.42  -3.09  -351.436415    4      1      
iter:   3  01:14:46  -3.54  -2.31  -351.372936    3      1      
iter:   4  01:18:48  -3.90  -2.29  -351.092277    3      1      
iter:   5  01:22:48  -4.56  -3.29  -351.088136    3      1      
iter:   6  01:26:49  -5.07  -3.50  -351.087285    3      1      
iter:   7  01:30:49  -5.41  -3.76  -351.086738    2      1      
iter:   8  01:34:49  -5.64  -4.13  -351.086552    2      1      
iter:   9  01:38:50  -5.27  -4.05  -351.086096    3      1      
iter:  10  01:42:52  -5.59  -4.23  -351.086066    2      1      
iter:  11  01:46:52  -6.09  -4.27  -351.086551    2      1      
iter:  12  01:50:52  -6.34  -3.93  -351.086286    2      1      
iter:  13  01:54:53  -6.75  -4.31  -351.086205    2      1      
iter:  14  01:58:52  -7.26  -4.45  -351.086296    2      1      
iter:  15  02:02:53  -7.31  -4.68  -351.086313    2      1      
iter:  16  02:06:54  -7.28  -4.77  -351.086296    2      1      
iter:  17  02:10:55  -7.42  -4.92  -351.086333    2      1      

Converged after 17 iterations.

Dipole moment: (-56.954153, -50.899118, -0.320940) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.500967
Potential:     -247.359041
External:        +0.000000
XC:            -162.524151
Entropy (-ST):   -2.198078
Local:          +22.394931
--------------------------
Free energy:   -352.185372
Extrapolated:  -351.086333

Fermi level: -7.13286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17567    0.13454
  0   346     -7.11962    0.10377
  0   347     -7.09641    0.09108
  0   348     -7.07745    0.08109

  1   345     -7.13807    0.22801
  1   346     -7.10342    0.18974
  1   347     -7.08406    0.16905
  1   348     -7.06724    0.15182



Forces in eV/Ang:
  0 O    -0.00012   -0.01736    0.91938
  1 Pd   -0.00023   -0.02081   -0.18929
  2 Pd   -0.00027    0.04039    0.34139
  3 O    -1.44014   -0.00036   -0.72784
  4 O     1.44010   -0.00033   -0.72800
  5 O    -0.00058    0.00970   -1.17601
  6 O     0.00068    0.00119    1.07865
  7 Pd    0.00099   -0.01634    0.29357
  8 Pd    0.00171   -0.08555    0.50319
  9 O    -1.15899   -0.00010    0.04394
 10 O     1.15848   -0.00128    0.04310
 11 O    -0.00431    0.03011   -0.37225
 12 O    -0.00129    0.04555    0.02305
 13 Pd   -0.00043   -0.00982   -0.00743
 14 Pd    0.00065    0.08892    0.00140
 15 O     0.02424   -0.01512   -0.00017
 16 O    -0.01469   -0.01474    0.00758
 17 O    -0.00005   -0.00139    0.00622
 18 O     0.00689   -0.04180    0.00793
 19 Pd    0.02078    0.03007    0.00054
 20 Pd   -0.01062    0.03551    0.02480
 21 O    -0.00284   -0.01961   -0.01887
 22 O    -0.05219    0.06597   -0.03734
 23 O    -0.00439   -0.03107   -0.02540
 24 O     0.00023   -0.00334    0.89838
 25 Pd    0.00031   -0.03694   -0.18623
 26 Pd   -0.00009   -0.00188    0.34035
 27 O    -1.44831    0.01389   -0.73126
 28 O     1.44836    0.01382   -0.73121
 29 O    -0.00231   -0.04728   -1.15175
 30 O     0.00031    0.00130    1.13744
 31 Pd    0.00012   -0.02637    0.24752
 32 Pd   -0.00006    0.16126    0.52883
 33 O    -1.21589   -0.01368    0.11899
 34 O     1.21580   -0.01031    0.11921
 35 O     0.00085   -0.01166   -0.37671
 36 O     0.02225   -0.01978    0.01449
 37 Pd   -0.00053    0.01013   -0.04618
 38 Pd   -0.00107   -0.02440    0.00376
 39 O    -0.01684   -0.01705   -0.00095
 40 O     0.01671   -0.01784    0.00085
 41 O    -0.00034   -0.01616   -0.06730
 42 O     0.00011    0.01222    0.01631
 43 Pd    0.00083    0.02604    0.03085
 44 Pd   -0.01301    0.00858   -0.06205
 45 O    -0.00906   -0.01112   -0.00782
 46 O     0.02904   -0.00246   -0.00614
 47 O     0.00534    0.00604   -0.00248
 48 O    -0.00008    0.01719    0.91686
 49 Pd    0.00017    0.06727   -0.18833
 50 Pd   -0.00027   -0.03934    0.34332
 51 O    -1.44853   -0.01317   -0.72708
 52 O     1.44854   -0.01315   -0.72717
 53 O    -0.00008    0.01280   -1.23069
 54 O     0.00057    0.00058    1.06911
 55 Pd   -0.00004    0.03297    0.27227
 56 Pd    0.00173   -0.01102    0.57246
 57 O    -1.18940    0.02417    0.06186
 58 O     1.19063    0.02167    0.06286
 59 O    -0.00493    0.01104   -0.35856
 60 O    -0.00111   -0.02256    0.00136
 61 Pd   -0.00337    0.02855    0.00048
 62 Pd   -0.00084   -0.00054    0.00402
 63 O     0.01070    0.00047   -0.00124
 64 O    -0.00597    0.00226    0.00194
 65 O    -0.00278   -0.01595   -0.00898
 66 O     0.00460    0.00632   -0.02982
 67 Pd    0.02402    0.00016   -0.01257
 68 Pd    0.05093   -0.03963   -0.34640
 69 O    -0.04823    0.05154    0.01274
 70 O    -0.01678   -0.02629    0.01927
 71 O     0.00626    0.00282   -0.00918
 72 N     0.09263    0.41818    0.12434
 73 N    -0.08307   -0.47605   -0.24950
 74 O    -0.03088    0.02676    0.12866
 75 O    -0.03490   -0.00468    0.39114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.619697    5.723489   24.818704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278567    4.666327   25.061969    ( 0.0000,  0.0000,  0.0000)
  74 O      2.934823    3.536205   25.238399    ( 0.0000,  0.0000,  0.0000)
  75 O      3.200233    8.231624   23.028108    ( 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  02:55:50  -3.23   +inf  -351.138229    3      1      
iter:   2  02:59:51  -2.92  -2.66  -354.510461    3      1      
iter:   3  03:03:51  -3.13  -1.82  -351.204833    4      1      
iter:   4  03:07:51  -3.91  -2.47  -351.093134    3      1      
iter:   5  03:11:51  -4.45  -3.08  -351.082889    3      1      
iter:   6  03:15:51  -5.14  -3.67  -351.082249    3      1      
iter:   7  03:19:50  -5.42  -3.55  -351.081437    3      1      
iter:   8  03:23:49  -5.69  -4.01  -351.081339    2      1      
iter:   9  03:27:45  -5.86  -4.07  -351.081035    2      1      
iter:  10  03:31:39  -6.01  -3.80  -351.081163    2      1      
iter:  11  03:35:33  -5.86  -4.05  -351.080654    3      1      
iter:  12  03:39:26  -6.08  -4.36  -351.080818    2      1      
iter:  13  03:43:20  -6.58  -4.39  -351.080743    2      1      
iter:  14  03:47:13  -6.68  -4.54  -351.080858    2      1      
iter:  15  03:51:06  -6.95  -4.54  -351.080845    2      1      
iter:  16  03:55:00  -7.18  -4.24  -351.080929    2      1      
iter:  17  03:58:54  -7.39  -4.58  -351.080901    2      1      
iter:  18  04:02:52  -7.61  -4.83  -351.080959    2      1      

Converged after 18 iterations.

Dipole moment: (-56.955239, -50.896760, -0.316364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.710380
Potential:     -247.515915
External:        +0.000000
XC:            -162.570505
Entropy (-ST):   -2.197347
Local:          +22.393754
--------------------------
Free energy:   -352.179633
Extrapolated:  -351.080959

Fermi level: -7.12902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17188    0.13457
  0   346     -7.11589    0.10383
  0   347     -7.09218    0.09088
  0   348     -7.07350    0.08104

  1   345     -7.13413    0.22790
  1   346     -7.09952    0.18968
  1   347     -7.08025    0.16909
  1   348     -7.06326    0.15168



Forces in eV/Ang:
  0 O    -0.00013   -0.01733    0.91946
  1 Pd   -0.00022   -0.02086   -0.18914
  2 Pd   -0.00027    0.04041    0.34171
  3 O    -1.44033   -0.00035   -0.72828
  4 O     1.44029   -0.00032   -0.72843
  5 O    -0.00046    0.00968   -1.17608
  6 O     0.00069    0.00120    1.07933
  7 Pd    0.00097   -0.01629    0.29345
  8 Pd    0.00173   -0.08553    0.50304
  9 O    -1.15918   -0.00013    0.04394
 10 O     1.15869   -0.00132    0.04312
 11 O    -0.00426    0.03014   -0.37216
 12 O    -0.00169    0.04506    0.02326
 13 Pd   -0.00034   -0.01043   -0.00809
 14 Pd    0.00069    0.08905    0.00047
 15 O     0.02397   -0.01536   -0.00031
 16 O    -0.01459   -0.01486    0.00747
 17 O     0.00008   -0.00191    0.00448
 18 O     0.00701   -0.04150    0.00826
 19 Pd    0.01861    0.03121   -0.00166
 20 Pd   -0.00976    0.03652    0.02344
 21 O     0.00241   -0.00996   -0.02548
 22 O    -0.05253    0.06576   -0.03989
 23 O    -0.00425   -0.03082   -0.02520
 24 O     0.00022   -0.00331    0.89844
 25 Pd    0.00028   -0.03694   -0.18606
 26 Pd   -0.00010   -0.00190    0.34067
 27 O    -1.44853    0.01389   -0.73170
 28 O     1.44857    0.01382   -0.73165
 29 O    -0.00218   -0.04726   -1.15182
 30 O     0.00031    0.00128    1.13813
 31 Pd    0.00009   -0.02638    0.24749
 32 Pd   -0.00007    0.16116    0.52878
 33 O    -1.21608   -0.01371    0.11900
 34 O     1.21604   -0.01035    0.11929
 35 O     0.00089   -0.01170   -0.37662
 36 O     0.02190   -0.01970    0.01449
 37 Pd   -0.00050    0.01019   -0.04727
 38 Pd   -0.00101   -0.02458    0.00283
 39 O    -0.01714   -0.01708   -0.00109
 40 O     0.01704   -0.01787    0.00085
 41 O    -0.00038   -0.01560   -0.06913
 42 O     0.00023    0.01197    0.01659
 43 Pd    0.00140    0.02646    0.03063
 44 Pd   -0.01217    0.00697   -0.05950
 45 O    -0.00881   -0.01115   -0.00804
 46 O     0.02817   -0.00238   -0.00519
 47 O     0.00563    0.00579   -0.00216
 48 O    -0.00009    0.01715    0.91691
 49 Pd    0.00019    0.06728   -0.18818
 50 Pd   -0.00026   -0.03933    0.34361
 51 O    -1.44872   -0.01318   -0.72754
 52 O     1.44873   -0.01317   -0.72762
 53 O    -0.00010    0.01283   -1.23072
 54 O     0.00052    0.00058    1.06990
 55 Pd   -0.00006    0.03295    0.27215
 56 Pd    0.00165   -0.01107    0.57258
 57 O    -1.18961    0.02422    0.06186
 58 O     1.19086    0.02172    0.06287
 59 O    -0.00493    0.01106   -0.35838
 60 O    -0.00089   -0.02254    0.00001
 61 Pd   -0.00322    0.02968   -0.00042
 62 Pd   -0.00091   -0.00057    0.00310
 63 O     0.01041    0.00080   -0.00145
 64 O    -0.00583    0.00248    0.00175
 65 O    -0.00199   -0.01627   -0.00675
 66 O     0.00463    0.00631   -0.02969
 67 Pd    0.02205   -0.00131   -0.01407
 68 Pd    0.04812   -0.04378   -0.43143
 69 O    -0.04535    0.04512    0.00780
 70 O    -0.01535   -0.02350    0.01919
 71 O     0.00700    0.00277   -0.00884
 72 N     0.07224    0.38448    0.17145
 73 N    -0.03107   -0.40933   -0.40457
 74 O    -0.06147   -0.03023    0.19539
 75 O    -0.04788   -0.01626    0.49070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.619417    5.721430   24.816510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277620    4.666154   25.069505    ( 0.0000,  0.0000,  0.0000)
  74 O      2.934191    3.536617   25.241005    ( 0.0000,  0.0000,  0.0000)
  75 O      3.201311    8.233906   23.026515    ( 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  04:40:26  -3.56   +inf  -351.150034    3      1      
iter:   2  04:44:24  -2.84  -2.58  -355.665020    3      1      
iter:   3  04:48:21  -3.17  -1.76  -351.114269    4      1      
iter:   4  04:52:19  -3.93  -2.76  -351.087438    3      1      
iter:   5  04:56:16  -4.44  -3.08  -351.078694    3      1      
iter:   6  05:00:12  -4.83  -3.43  -351.077465    3      1      
iter:   7  05:04:10  -5.41  -3.94  -351.077233    2      1      
iter:   8  05:08:08  -5.79  -4.08  -351.077138    2      1      
iter:   9  05:12:06  -5.93  -4.26  -351.076855    3      1      
iter:  10  05:16:04  -5.95  -4.44  -351.076873    2      1      
iter:  11  05:20:01  -6.31  -4.60  -351.076903    2      1      
iter:  12  05:23:55  -6.82  -4.52  -351.077001    2      1      
iter:  13  05:27:48  -6.97  -4.23  -351.076813    2      1      
iter:  14  05:31:39  -7.02  -4.32  -351.076938    2      1      
iter:  15  05:35:29  -7.33  -4.83  -351.076924    2      1      
iter:  16  05:39:22  -7.59  -4.62  -351.076935    2      1      

Converged after 16 iterations.

Dipole moment: (-56.956111, -50.896067, -0.314137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.836761
Potential:     -247.608204
External:        +0.000000
XC:            -162.600921
Entropy (-ST):   -2.197098
Local:          +22.393977
--------------------------
Free energy:   -352.175484
Extrapolated:  -351.076935

Fermi level: -7.12671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.16958    0.13457
  0   346     -7.11344    0.10375
  0   347     -7.08969    0.09078
  0   348     -7.07111    0.08100

  1   345     -7.13172    0.22779
  1   346     -7.09727    0.18974
  1   347     -7.07802    0.16916
  1   348     -7.06099    0.15172



Forces in eV/Ang:
  0 O    -0.00013   -0.01728    0.91972
  1 Pd   -0.00022   -0.02080   -0.18859
  2 Pd   -0.00028    0.04047    0.34192
  3 O    -1.43996   -0.00030   -0.72814
  4 O     1.43991   -0.00026   -0.72829
  5 O    -0.00050    0.00967   -1.17608
  6 O     0.00068    0.00122    1.08107
  7 Pd    0.00096   -0.01623    0.29455
  8 Pd    0.00174   -0.08549    0.50381
  9 O    -1.15920   -0.00007    0.04434
 10 O     1.15872   -0.00126    0.04352
 11 O    -0.00427    0.03019   -0.37145
 12 O    -0.00148    0.04511    0.02391
 13 Pd   -0.00045   -0.01018   -0.00759
 14 Pd    0.00072    0.08895    0.00082
 15 O     0.02399   -0.01522    0.00004
 16 O    -0.01457   -0.01475    0.00770
 17 O    -0.00006   -0.00190    0.00642
 18 O     0.00718   -0.04155    0.00809
 19 Pd    0.01778    0.03152   -0.00290
 20 Pd   -0.00960    0.03674    0.02232
 21 O     0.00538   -0.00564   -0.02753
 22 O    -0.05487    0.07015   -0.04142
 23 O    -0.00423   -0.03060   -0.02638
 24 O     0.00022   -0.00332    0.89869
 25 Pd    0.00027   -0.03695   -0.18549
 26 Pd   -0.00010   -0.00196    0.34091
 27 O    -1.44819    0.01388   -0.73154
 28 O     1.44823    0.01381   -0.73149
 29 O    -0.00222   -0.04722   -1.15181
 30 O     0.00030    0.00125    1.13986
 31 Pd    0.00008   -0.02638    0.24851
 32 Pd   -0.00005    0.16104    0.52974
 33 O    -1.21615   -0.01373    0.11936
 34 O     1.21610   -0.01036    0.11968
 35 O     0.00088   -0.01174   -0.37591
 36 O     0.02207   -0.02038    0.01486
 37 Pd   -0.00048    0.01025   -0.04655
 38 Pd   -0.00100   -0.02454    0.00319
 39 O    -0.01712   -0.01708   -0.00081
 40 O     0.01703   -0.01787    0.00109
 41 O    -0.00045   -0.01555   -0.06745
 42 O     0.00045    0.01202    0.01644
 43 Pd    0.00131    0.02691    0.02994
 44 Pd   -0.01177    0.00592   -0.05972
 45 O    -0.00905   -0.01102   -0.00805
 46 O     0.02793   -0.00226   -0.00510
 47 O     0.00556    0.00542   -0.00383
 48 O    -0.00009    0.01714    0.91717
 49 Pd    0.00019    0.06721   -0.18762
 50 Pd   -0.00025   -0.03933    0.34383
 51 O    -1.44836   -0.01323   -0.72740
 52 O     1.44836   -0.01322   -0.72748
 53 O    -0.00007    0.01286   -1.23079
 54 O     0.00054    0.00059    1.07183
 55 Pd   -0.00007    0.03292    0.27326
 56 Pd    0.00165   -0.01115    0.57352
 57 O    -1.18967    0.02417    0.06226
 58 O     1.19092    0.02167    0.06328
 59 O    -0.00494    0.01104   -0.35777
 60 O    -0.00094   -0.02258    0.00037
 61 Pd   -0.00334    0.03018   -0.00014
 62 Pd   -0.00090   -0.00063    0.00347
 63 O     0.01039    0.00078   -0.00107
 64 O    -0.00579    0.00249    0.00202
 65 O    -0.00335   -0.01690   -0.00834
 66 O     0.00452    0.00636   -0.03020
 67 Pd    0.02103   -0.00214   -0.01514
 68 Pd    0.05217   -0.04709   -0.44857
 69 O    -0.04459    0.04422    0.00843
 70 O    -0.01497   -0.02391    0.01952
 71 O     0.00432    0.00293   -0.01026
 72 N     0.07455    0.33382    0.22652
 73 N     0.02942   -0.28641   -0.48424
 74 O    -0.09202   -0.11545    0.27036
 75 O    -0.03244   -0.01267    0.48883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.618117    5.718736   24.815282    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276225    4.663801   25.076632    ( 0.0000,  0.0000,  0.0000)
  74 O      2.932050    3.537495   25.253870    ( 0.0000,  0.0000,  0.0000)
  75 O      3.199748    8.239691   23.029193    ( 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  06:33:43  -3.20   +inf  -351.079691    3      1      
iter:   2  06:37:35  -3.93  -3.35  -351.102995    3      1      
iter:   3  06:41:27  -4.35  -2.94  -351.085833    3      1      
iter:   4  06:45:20  -4.85  -3.05  -351.077909    2      1      
iter:   5  06:49:12  -5.31  -3.51  -351.077828    3      1      
iter:   6  06:53:04  -5.52  -4.03  -351.077657    3      1      
iter:   7  06:56:58  -5.57  -4.24  -351.077779    3      1      
iter:   8  07:00:52  -5.50  -4.34  -351.077691    3      1      
iter:   9  07:04:45  -5.94  -4.41  -351.077773    2      1      
iter:  10  07:08:17  -6.70  -4.14  -351.077581    2      1      
iter:  11  07:11:51  -6.62  -4.11  -351.077789    2      1      
iter:  12  07:15:24  -6.49  -4.38  -351.077660    2      1      
iter:  13  07:18:57  -6.68  -4.60  -351.077670    2      1      
iter:  14  07:22:32  -7.09  -4.53  -351.077636    2      1      
iter:  15  07:26:07  -7.41  -4.85  -351.077639    2      1      

Converged after 15 iterations.

Dipole moment: (-56.956868, -50.898011, -0.313188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.673251
Potential:     -247.472837
External:        +0.000000
XC:            -162.572847
Entropy (-ST):   -2.197665
Local:          +22.393627
--------------------------
Free energy:   -352.176471
Extrapolated:  -351.077639

Fermi level: -7.12594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.16877    0.13455
  0   346     -7.11275    0.10379
  0   347     -7.08929    0.09097
  0   348     -7.07056    0.08110

  1   345     -7.13099    0.22783
  1   346     -7.09643    0.18967
  1   347     -7.07716    0.16907
  1   348     -7.06016    0.15166



Forces in eV/Ang:
  0 O    -0.00013   -0.01726    0.91992
  1 Pd   -0.00022   -0.02070   -0.18820
  2 Pd   -0.00027    0.04048    0.34328
  3 O    -1.44016   -0.00024   -0.72755
  4 O     1.44012   -0.00020   -0.72770
  5 O    -0.00055    0.00974   -1.17571
  6 O     0.00067    0.00129    1.07811
  7 Pd    0.00096   -0.01616    0.29324
  8 Pd    0.00173   -0.08555    0.50258
  9 O    -1.15897   -0.00001    0.04390
 10 O     1.15849   -0.00119    0.04308
 11 O    -0.00429    0.03024   -0.37224
 12 O    -0.00131    0.04459    0.02385
 13 Pd   -0.00037   -0.00862   -0.00815
 14 Pd    0.00071    0.08893    0.00034
 15 O     0.02419   -0.01482    0.00012
 16 O    -0.01472   -0.01437    0.00766
 17 O    -0.00009   -0.00098    0.00579
 18 O     0.00720   -0.04163    0.00816
 19 Pd    0.01795    0.03062   -0.00247
 20 Pd   -0.00970    0.03513    0.02340
 21 O     0.00785   -0.00230   -0.02514
 22 O    -0.05868    0.07668   -0.03990
 23 O    -0.00412   -0.02957   -0.02630
 24 O     0.00022   -0.00329    0.89878
 25 Pd    0.00027   -0.03704   -0.18507
 26 Pd   -0.00010   -0.00203    0.34230
 27 O    -1.44841    0.01382   -0.73094
 28 O     1.44845    0.01375   -0.73089
 29 O    -0.00226   -0.04721   -1.15143
 30 O     0.00030    0.00112    1.13697
 31 Pd    0.00009   -0.02642    0.24724
 32 Pd   -0.00004    0.16082    0.52891
 33 O    -1.21598   -0.01381    0.11890
 34 O     1.21592   -0.01045    0.11921
 35 O     0.00087   -0.01182   -0.37668
 36 O     0.02215   -0.02129    0.01406
 37 Pd   -0.00051    0.01049   -0.04725
 38 Pd   -0.00101   -0.02471    0.00288
 39 O    -0.01672   -0.01717   -0.00083
 40 O     0.01664   -0.01795    0.00100
 41 O    -0.00048   -0.01620   -0.06821
 42 O     0.00055    0.01222    0.01644
 43 Pd    0.00097    0.02756    0.03100
 44 Pd   -0.01146    0.00600   -0.05050
 45 O    -0.00890   -0.01099   -0.00624
 46 O     0.02770   -0.00235   -0.00293
 47 O     0.00554    0.00441   -0.00325
 48 O    -0.00008    0.01715    0.91726
 49 Pd    0.00018    0.06711   -0.18719
 50 Pd   -0.00026   -0.03927    0.34518
 51 O    -1.44859   -0.01324   -0.72684
 52 O     1.44859   -0.01322   -0.72693
 53 O    -0.00006    0.01288   -1.23038
 54 O     0.00055    0.00065    1.06900
 55 Pd   -0.00007    0.03298    0.27192
 56 Pd    0.00167   -0.01127    0.57228
 57 O    -1.18951    0.02416    0.06178
 58 O     1.19076    0.02167    0.06280
 59 O    -0.00493    0.01109   -0.35842
 60 O    -0.00102   -0.02258    0.00037
 61 Pd   -0.00346    0.03028   -0.00106
 62 Pd   -0.00089   -0.00071    0.00267
 63 O     0.01055    0.00072   -0.00109
 64 O    -0.00591    0.00243    0.00196
 65 O    -0.00384   -0.01852   -0.01149
 66 O     0.00428    0.00638   -0.03005
 67 Pd    0.02074   -0.00216   -0.01294
 68 Pd    0.05317   -0.05245   -0.37930
 69 O    -0.04716    0.04870    0.01735
 70 O    -0.01214   -0.02080    0.02597
 71 O     0.00275    0.00290   -0.01176
 72 N     0.02938    0.14776    0.22507
 73 N     0.09620   -0.00408   -0.59263
 74 O    -0.12684   -0.25530    0.28389
 75 O    -0.03390   -0.00915    0.41885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.616154    5.718889   24.816880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275525    4.660771   25.071239    ( 0.0000,  0.0000,  0.0000)
  74 O      2.930085    3.537693   25.266706    ( 0.0000,  0.0000,  0.0000)
  75 O      3.194030    8.243589   23.035956    ( 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  08:15:42  -3.06   +inf  -351.104258    3      1      
iter:   2  08:19:17  -3.36  -2.84  -351.705827    4      1      
iter:   3  08:22:51  -3.75  -2.14  -351.142123    3      1      
iter:   4  08:26:25  -4.08  -2.77  -351.089904    3      1      
iter:   5  08:29:59  -4.61  -3.20  -351.086510    3      1      
iter:   6  08:33:34  -5.01  -3.71  -351.086166    2      1      
iter:   7  08:37:08  -5.31  -3.72  -351.086216    3      1      
iter:   8  08:40:42  -5.48  -3.97  -351.085911    2      1      
iter:   9  08:44:17  -5.39  -3.90  -351.085786    3      1      
iter:  10  08:47:52  -6.04  -4.18  -351.085902    2      1      
iter:  11  08:51:27  -6.41  -3.90  -351.085931    2      1      
iter:  12  08:55:02  -6.25  -4.18  -351.085675    2      1      
iter:  13  08:58:37  -6.38  -4.36  -351.085765    2      1      
iter:  14  09:02:11  -6.64  -4.31  -351.085638    2      1      
iter:  15  09:05:46  -7.08  -4.37  -351.085687    2      1      
iter:  16  09:09:21  -6.84  -4.47  -351.085655    2      1      
iter:  17  09:12:56  -6.88  -4.77  -351.085720    2      1      
iter:  18  09:16:30  -7.25  -4.32  -351.085690    2      1      
iter:  19  09:20:05  -7.68  -4.95  -351.085687    2      1      

Converged after 19 iterations.

Dipole moment: (-56.956227, -50.902240, -0.319025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +37.143029
Potential:     -247.052719
External:        +0.000000
XC:            -162.468747
Entropy (-ST):   -2.198970
Local:          +22.392236
--------------------------
Free energy:   -352.185172
Extrapolated:  -351.085687

Fermi level: -7.13071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17353    0.13454
  0   346     -7.11728    0.10366
  0   347     -7.09438    0.09115
  0   348     -7.07546    0.08117

  1   345     -7.13587    0.22795
  1   346     -7.10138    0.18986
  1   347     -7.08195    0.16909
  1   348     -7.06525    0.15198



Forces in eV/Ang:
  0 O    -0.00012   -0.01732    0.91941
  1 Pd   -0.00024   -0.02094   -0.18846
  2 Pd   -0.00027    0.04033    0.34217
  3 O    -1.43968   -0.00041   -0.72759
  4 O     1.43964   -0.00037   -0.72775
  5 O    -0.00062    0.00971   -1.17593
  6 O     0.00067    0.00107    1.08109
  7 Pd    0.00098   -0.01640    0.29481
  8 Pd    0.00169   -0.08582    0.50396
  9 O    -1.15894   -0.00021    0.04444
 10 O     1.15844   -0.00138    0.04361
 11 O    -0.00433    0.03008   -0.37148
 12 O    -0.00106    0.04449    0.02362
 13 Pd   -0.00025   -0.00692   -0.00607
 14 Pd    0.00068    0.08863    0.00180
 15 O     0.02441   -0.01472    0.00051
 16 O    -0.01487   -0.01445    0.00810
 17 O    -0.00015   -0.00084    0.00799
 18 O     0.00705   -0.04179    0.00748
 19 Pd    0.02027    0.02806   -0.00128
 20 Pd   -0.01016    0.03077    0.02154
 21 O     0.00339   -0.00886   -0.02288
 22 O    -0.05869    0.07723   -0.03863
 23 O    -0.00415   -0.02994   -0.02624
 24 O     0.00023   -0.00316    0.89831
 25 Pd    0.00030   -0.03697   -0.18541
 26 Pd   -0.00010   -0.00182    0.34125
 27 O    -1.44788    0.01387   -0.73106
 28 O     1.44793    0.01380   -0.73101
 29 O    -0.00236   -0.04713   -1.15171
 30 O     0.00030    0.00137    1.13977
 31 Pd    0.00013   -0.02636    0.24888
 32 Pd   -0.00004    0.16105    0.53055
 33 O    -1.21587   -0.01378    0.11936
 34 O     1.21577   -0.01042    0.11963
 35 O     0.00085   -0.01157   -0.37593
 36 O     0.02245   -0.02206    0.01338
 37 Pd   -0.00057    0.01071   -0.04519
 38 Pd   -0.00107   -0.02445    0.00447
 39 O    -0.01681   -0.01712   -0.00045
 40 O     0.01671   -0.01790    0.00134
 41 O    -0.00034   -0.01613   -0.06662
 42 O     0.00045    0.01230    0.01568
 43 Pd    0.00038    0.02764    0.02978
 44 Pd   -0.01195    0.00841   -0.05471
 45 O    -0.00941   -0.01080   -0.00743
 46 O     0.02875   -0.00210   -0.00459
 47 O     0.00559    0.00473   -0.00346
 48 O    -0.00008    0.01710    0.91693
 49 Pd    0.00017    0.06722   -0.18741
 50 Pd   -0.00026   -0.03933    0.34419
 51 O    -1.44814   -0.01311   -0.72686
 52 O     1.44814   -0.01310   -0.72695
 53 O    -0.00004    0.01290   -1.23056
 54 O     0.00059    0.00060    1.07149
 55 Pd   -0.00005    0.03321    0.27345
 56 Pd    0.00174   -0.01144    0.57319
 57 O    -1.18950    0.02432    0.06234
 58 O     1.19074    0.02182    0.06335
 59 O    -0.00495    0.01101   -0.35795
 60 O    -0.00113   -0.02267    0.00273
 61 Pd   -0.00350    0.02999    0.00149
 62 Pd   -0.00089   -0.00085    0.00445
 63 O     0.01081    0.00074   -0.00056
 64 O    -0.00611    0.00258    0.00258
 65 O    -0.00466   -0.02000   -0.01315
 66 O     0.00464    0.00635   -0.03055
 67 Pd    0.02255   -0.00041   -0.01207
 68 Pd    0.05157   -0.04821   -0.24154
 69 O    -0.05210    0.05828    0.02072
 70 O    -0.01054   -0.01728    0.02694
 71 O     0.00322    0.00354   -0.01178
 72 N     0.00598    0.03564    0.19529
 73 N     0.11521    0.10420   -0.38278
 74 O    -0.10560   -0.25424    0.21701
 75 O    -0.01892   -0.02192    0.25551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.614118    5.719704   24.819867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275469    4.657850   25.062814    ( 0.0000,  0.0000,  0.0000)
  74 O      2.928250    3.537325   25.279007    ( 0.0000,  0.0000,  0.0000)
  75 O      3.187836    8.246399   23.043469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:48  -2.93   +inf  -351.250088    3      1      
iter:   2  09:55:35  -2.58  -2.46  -359.106432    3      1      
iter:   3  09:59:23  -2.80  -1.65  -351.178859    4      1      
iter:   4  10:03:09  -3.63  -2.61  -351.174544    3      1      
iter:   5  10:06:57  -4.04  -2.57  -351.098216    3      1      
iter:   6  10:10:44  -4.52  -3.35  -351.093187    3      1      
iter:   7  10:14:31  -5.08  -3.55  -351.093688    3      1      
iter:   8  10:18:18  -5.26  -3.39  -351.092077    3      1      
iter:   9  10:22:05  -5.44  -3.66  -351.091336    2      1      
iter:  10  10:25:53  -5.63  -3.98  -351.091075    3      1      
iter:  11  10:29:40  -5.85  -4.07  -351.091067    3      1      
iter:  12  10:33:27  -5.87  -3.92  -351.090921    2      1      
iter:  13  10:37:14  -6.37  -4.05  -351.090763    3      1      
iter:  14  10:41:01  -6.23  -3.84  -351.091189    3      1      
iter:  15  10:44:49  -6.18  -3.89  -351.090965    2      1      
iter:  16  10:48:36  -6.47  -4.33  -351.091057    2      1      
iter:  17  10:52:23  -7.06  -4.02  -351.091055    2      1      
iter:  18  10:56:07  -7.25  -4.17  -351.091004    2      1      
iter:  19  10:59:54  -6.71  -4.32  -351.090983    2      1      
iter:  20  11:03:41  -7.35  -4.64  -351.091022    2      1      
iter:  21  11:07:28  -7.06  -4.73  -351.090997    2      1      
iter:  22  11:11:15  -7.72  -4.88  -351.091024    2      1      

Converged after 22 iterations.

Dipole moment: (-56.954862, -50.905088, -0.324857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +36.519943
Potential:     -246.563587
External:        +0.000000
XC:            -162.340887
Entropy (-ST):   -2.200412
Local:          +22.393713
--------------------------
Free energy:   -352.191230
Extrapolated:  -351.091024

Fermi level: -7.13593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.17880    0.13457
  0   346     -7.12274    0.10379
  0   347     -7.10052    0.09164
  0   348     -7.08110    0.08139

  1   345     -7.14115    0.22802
  1   346     -7.10651    0.18977
  1   347     -7.08706    0.16897
  1   348     -7.07042    0.15193



Forces in eV/Ang:
  0 O    -0.00012   -0.01725    0.91923
  1 Pd   -0.00025   -0.02066   -0.18830
  2 Pd   -0.00026    0.04047    0.34296
  3 O    -1.44004   -0.00027   -0.72755
  4 O     1.44001   -0.00024   -0.72772
  5 O    -0.00069    0.00977   -1.17555
  6 O     0.00067    0.00129    1.07904
  7 Pd    0.00101   -0.01625    0.29342
  8 Pd    0.00164   -0.08558    0.50293
  9 O    -1.15891   -0.00004    0.04414
 10 O     1.15840   -0.00119    0.04329
 11 O    -0.00435    0.03030   -0.37255
 12 O    -0.00081    0.04444    0.02234
 13 Pd    0.00002   -0.00506   -0.00682
 14 Pd    0.00062    0.08876    0.00007
 15 O     0.02465   -0.01455    0.00011
 16 O    -0.01506   -0.01439    0.00768
 17 O    -0.00004   -0.00055    0.00380
 18 O     0.00688   -0.04165    0.00796
 19 Pd    0.02269    0.02600    0.00041
 20 Pd   -0.01071    0.02778    0.02174
 21 O    -0.00063   -0.01555   -0.01721
 22 O    -0.05911    0.07786   -0.03433
 23 O    -0.00420   -0.02965   -0.02610
 24 O     0.00023   -0.00320    0.89812
 25 Pd    0.00033   -0.03698   -0.18514
 26 Pd   -0.00010   -0.00198    0.34207
 27 O    -1.44829    0.01383   -0.73095
 28 O     1.44835    0.01377   -0.73090
 29 O    -0.00242   -0.04712   -1.15132
 30 O     0.00030    0.00114    1.13772
 31 Pd    0.00016   -0.02635    0.24749
 32 Pd   -0.00004    0.16072    0.52972
 33 O    -1.21586   -0.01381    0.11905
 34 O     1.21574   -0.01044    0.11925
 35 O     0.00081   -0.01178   -0.37698
 36 O     0.02261   -0.02249    0.01190
 37 Pd   -0.00062    0.01087   -0.04675
 38 Pd   -0.00112   -0.02462    0.00285
 39 O    -0.01687   -0.01711   -0.00078
 40 O     0.01676   -0.01787    0.00095
 41 O    -0.00043   -0.01624   -0.07132
 42 O     0.00037    0.01218    0.01614
 43 Pd   -0.00011    0.02773    0.02962
 44 Pd   -0.01261    0.01022   -0.05476
 45 O    -0.00918   -0.01062   -0.00672
 46 O     0.02908   -0.00191   -0.00429
 47 O     0.00566    0.00446   -0.00319
 48 O    -0.00008    0.01709    0.91664
 49 Pd    0.00015    0.06692   -0.18722
 50 Pd   -0.00027   -0.03932    0.34491
 51 O    -1.44852   -0.01322   -0.72683
 52 O     1.44852   -0.01321   -0.72693
 53 O    -0.00003    0.01289   -1.22980
 54 O     0.00061    0.00061    1.06983
 55 Pd   -0.00003    0.03307    0.27209
 56 Pd    0.00181   -0.01149    0.57180
 57 O    -1.18949    0.02416    0.06205
 58 O     1.19071    0.02165    0.06304
 59 O    -0.00493    0.01100   -0.35877
 60 O    -0.00127   -0.02276    0.00339
 61 Pd   -0.00343    0.02882    0.00084
 62 Pd   -0.00094   -0.00090    0.00313
 63 O     0.01107    0.00063   -0.00103
 64 O    -0.00633    0.00256    0.00216
 65 O    -0.00446   -0.02117   -0.01517
 66 O     0.00453    0.00637   -0.02959
 67 Pd    0.02465    0.00119   -0.01040
 68 Pd    0.04748   -0.04364   -0.10949
 69 O    -0.05657    0.06657    0.02819
 70 O    -0.00908   -0.01484    0.03214
 71 O     0.00363    0.00371   -0.01165
 72 N    -0.00501   -0.02025    0.12266
 73 N     0.05697    0.06326   -0.16714
 74 O    -0.04630   -0.12528    0.10912
 75 O     0.01824   -0.02720    0.08226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.613161    5.720967   24.826446    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276591    4.654071   25.051131    ( 0.0000,  0.0000,  0.0000)
  74 O      2.927060    3.536824   25.292011    ( 0.0000,  0.0000,  0.0000)
  75 O      3.183877    8.247738   23.051970    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:30:23  -2.75   +inf  -351.111070    3      1      
iter:   2  11:34:10  -3.24  -2.89  -351.284780    4      1      
iter:   3  11:37:58  -3.52  -2.40  -351.264911    4      1      
iter:   4  11:41:45  -3.83  -2.40  -351.098082    3      1      
iter:   5  11:45:32  -4.35  -3.12  -351.093312    3      1      
iter:   6  11:49:19  -4.71  -3.52  -351.092514    2      1      
iter:   7  11:53:07  -5.00  -3.48  -351.092138    3      1      
iter:   8  11:56:54  -5.28  -3.78  -351.092373    2      1      
iter:   9  12:00:42  -5.37  -3.50  -351.091657    3      1      
iter:  10  12:04:29  -5.54  -4.07  -351.091346    2      1      
iter:  11  12:08:16  -5.78  -4.12  -351.091631    3      1      
iter:  12  12:12:03  -5.70  -3.96  -351.091179    2      1      
iter:  13  12:15:50  -6.20  -4.05  -351.092199    2      1      
iter:  14  12:19:38  -6.42  -3.60  -351.091426    2      1      
iter:  15  12:23:25  -6.66  -3.97  -351.091364    2      1      
iter:  16  12:27:13  -6.79  -4.18  -351.091293    2      1      
iter:  17  12:31:00  -6.90  -4.16  -351.091357    2      1      
iter:  18  12:34:48  -7.44  -4.21  -351.091362    2      1      

Converged after 18 iterations.

Dipole moment: (-56.953794, -50.908307, -0.335011) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.699552
Potential:     -245.904422
External:        +0.000000
XC:            -162.182584
Entropy (-ST):   -2.202102
Local:          +22.397143
--------------------------
Free energy:   -352.192413
Extrapolated:  -351.091362

Fermi level: -7.14533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18829    0.13462
  0   346     -7.13252    0.10401
  0   347     -7.11111    0.09228
  0   348     -7.09096    0.08163

  1   345     -7.15058    0.22805
  1   346     -7.11566    0.18950
  1   347     -7.09626    0.16877
  1   348     -7.07953    0.15164



Forces in eV/Ang:
  0 O    -0.00012   -0.01728    0.91931
  1 Pd   -0.00026   -0.02057   -0.18838
  2 Pd   -0.00026    0.04049    0.34360
  3 O    -1.44073   -0.00026   -0.72691
  4 O     1.44069   -0.00023   -0.72709
  5 O    -0.00078    0.00976   -1.17435
  6 O     0.00065    0.00139    1.07361
  7 Pd    0.00104   -0.01625    0.29139
  8 Pd    0.00160   -0.08557    0.50170
  9 O    -1.15911   -0.00003    0.04395
 10 O     1.15860   -0.00118    0.04310
 11 O    -0.00441    0.03029   -0.37323
 12 O    -0.00048    0.04408    0.02046
 13 Pd    0.00033   -0.00313   -0.00972
 14 Pd    0.00057    0.08883   -0.00289
 15 O     0.02497   -0.01440   -0.00067
 16 O    -0.01533   -0.01423    0.00671
 17 O     0.00004    0.00008   -0.00189
 18 O     0.00709   -0.04150    0.00785
 19 Pd    0.02335    0.02390    0.00461
 20 Pd   -0.01131    0.02777    0.03479
 21 O    -0.00078   -0.01742   -0.00535
 22 O    -0.06047    0.08055   -0.02311
 23 O    -0.00412   -0.02739   -0.02148
 24 O     0.00023   -0.00316    0.89821
 25 Pd    0.00035   -0.03697   -0.18525
 26 Pd   -0.00009   -0.00199    0.34275
 27 O    -1.44899    0.01385   -0.73029
 28 O     1.44905    0.01380   -0.73024
 29 O    -0.00249   -0.04711   -1.15018
 30 O     0.00030    0.00108    1.13224
 31 Pd    0.00018   -0.02634    0.24555
 32 Pd   -0.00006    0.16069    0.52850
 33 O    -1.21604   -0.01379    0.11883
 34 O     1.21590   -0.01042    0.11899
 35 O     0.00075   -0.01175   -0.37766
 36 O     0.02286   -0.02216    0.00980
 37 Pd   -0.00067    0.01103   -0.04952
 38 Pd   -0.00116   -0.02474   -0.00009
 39 O    -0.01670   -0.01711   -0.00123
 40 O     0.01659   -0.01785    0.00041
 41 O    -0.00069   -0.01696   -0.07708
 42 O     0.00055    0.01209    0.01608
 43 Pd   -0.00019    0.02778    0.03584
 44 Pd   -0.01255    0.01166   -0.03387
 45 O    -0.00891   -0.01003   -0.00152
 46 O     0.02872   -0.00160    0.00125
 47 O     0.00505    0.00404    0.00476
 48 O    -0.00008    0.01708    0.91675
 49 Pd    0.00015    0.06681   -0.18730
 50 Pd   -0.00028   -0.03933    0.34551
 51 O    -1.44921   -0.01325   -0.72619
 52 O     1.44921   -0.01324   -0.72630
 53 O    -0.00001    0.01290   -1.22845
 54 O     0.00063    0.00058    1.06434
 55 Pd   -0.00000    0.03306    0.27007
 56 Pd    0.00184   -0.01153    0.56990
 57 O    -1.18968    0.02413    0.06186
 58 O     1.19090    0.02162    0.06283
 59 O    -0.00490    0.01097   -0.35920
 60 O    -0.00143   -0.02293    0.00267
 61 Pd   -0.00323    0.02705   -0.00211
 62 Pd   -0.00098   -0.00086    0.00003
 63 O     0.01139    0.00046   -0.00201
 64 O    -0.00661    0.00238    0.00105
 65 O    -0.00507   -0.02173   -0.02565
 66 O     0.00417    0.00635   -0.02896
 67 Pd    0.02457    0.00296   -0.00174
 68 Pd    0.04247   -0.03903    0.08242
 69 O    -0.05680    0.06730    0.04423
 70 O    -0.00894   -0.01712    0.04605
 71 O    -0.00020    0.00206   -0.01007
 72 N    -0.01587   -0.06025    0.05311
 73 N    -0.02983   -0.00724    0.17919
 74 O     0.04810    0.11270   -0.05623
 75 O     0.05411   -0.03259   -0.19842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.613774    5.720961   24.831306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277546    4.652272   25.048938    ( 0.0000,  0.0000,  0.0000)
  74 O      2.927169    3.537320   25.296955    ( 0.0000,  0.0000,  0.0000)
  75 O      3.185696    8.247481   23.053025    ( 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  13:15:19  -3.27   +inf  -352.776724    2      1      
iter:   2  13:19:04  -1.50  -1.93  -417.111192    36     1      
iter:   3  13:22:51  -1.88  -1.20  -353.388519    37     1      
iter:   4  13:26:38  -2.50  -1.93  -351.637752    34     1      
iter:   5  13:30:25  -3.12  -2.29  -351.443010    4      1      
iter:   6  13:34:13  -3.33  -2.34  -351.117654    4      1      
iter:   7  13:38:00  -3.60  -2.97  -351.104420    3      1      
iter:   8  13:41:49  -4.22  -3.10  -351.095850    3      1      
iter:   9  13:45:37  -5.04  -3.31  -351.094723    3      1      
iter:  10  13:49:25  -5.06  -3.43  -351.093156    3      1      
iter:  11  13:53:13  -5.56  -3.63  -351.092670    3      1      
iter:  12  13:57:01  -5.56  -3.54  -351.091497    3      1      
iter:  13  14:00:49  -5.77  -3.82  -351.091356    2      1      
iter:  14  14:04:43  -6.03  -3.69  -351.090838    2      1      
iter:  15  14:08:28  -5.95  -3.73  -351.090863    3      1      
iter:  16  14:12:15  -6.20  -4.07  -351.091253    2      1      
iter:  17  14:16:03  -6.44  -3.70  -351.091084    2      1      
iter:  18  14:19:51  -6.76  -3.91  -351.090938    2      1      
iter:  19  14:23:40  -7.06  -4.04  -351.091059    2      1      
iter:  20  14:27:28  -7.16  -3.96  -351.090853    2      1      
iter:  21  14:31:16  -7.24  -4.30  -351.090818    2      1      
iter:  22  14:35:04  -7.38  -4.58  -351.090763    2      1      
iter:  23  14:38:53  -7.49  -4.61  -351.090722    2      1      

Converged after 23 iterations.

Dipole moment: (-56.953400, -50.909712, -0.334812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.851447
Potential:     -246.047811
External:        +0.000000
XC:            -162.190836
Entropy (-ST):   -2.202280
Local:          +22.397617
--------------------------
Free energy:   -352.191862
Extrapolated:  -351.090722

Fermi level: -7.14403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18690    0.13457
  0   346     -7.13074    0.10374
  0   347     -7.10920    0.09196
  0   348     -7.08943    0.08151

  1   345     -7.14939    0.22817
  1   346     -7.11473    0.18990
  1   347     -7.09512    0.16894
  1   348     -7.07879    0.15220



Forces in eV/Ang:
  0 O    -0.00012   -0.01728    0.91950
  1 Pd   -0.00026   -0.02060   -0.18734
  2 Pd   -0.00026    0.04049    0.34303
  3 O    -1.44051   -0.00024   -0.72769
  4 O     1.44048   -0.00021   -0.72786
  5 O    -0.00071    0.00972   -1.17572
  6 O     0.00068    0.00131    1.08028
  7 Pd    0.00103   -0.01627    0.29361
  8 Pd    0.00161   -0.08560    0.50359
  9 O    -1.15905    0.00005    0.04455
 10 O     1.15854   -0.00110    0.04370
 11 O    -0.00436    0.03034   -0.37169
 12 O    -0.00077    0.04476    0.02145
 13 Pd    0.00033   -0.00402   -0.00541
 14 Pd    0.00057    0.08878    0.00081
 15 O     0.02488   -0.01449   -0.00021
 16 O    -0.01528   -0.01431    0.00739
 17 O    -0.00001   -0.00005    0.00465
 18 O     0.00679   -0.04164    0.00808
 19 Pd    0.02326    0.02312    0.00304
 20 Pd   -0.01076    0.02383    0.02142
 21 O    -0.00441   -0.02297   -0.01303
 22 O    -0.05555    0.07099   -0.03006
 23 O    -0.00425   -0.02922   -0.02744
 24 O     0.00023   -0.00320    0.89834
 25 Pd    0.00034   -0.03702   -0.18421
 26 Pd   -0.00010   -0.00201    0.34212
 27 O    -1.44877    0.01380   -0.73109
 28 O     1.44883    0.01374   -0.73103
 29 O    -0.00245   -0.04709   -1.15149
 30 O     0.00031    0.00111    1.13907
 31 Pd    0.00017   -0.02639    0.24774
 32 Pd   -0.00006    0.16064    0.53041
 33 O    -1.21598   -0.01384    0.11940
 34 O     1.21584   -0.01048    0.11960
 35 O     0.00082   -0.01185   -0.37615
 36 O     0.02268   -0.02281    0.01106
 37 Pd   -0.00068    0.01088   -0.04624
 38 Pd   -0.00117   -0.02468    0.00366
 39 O    -0.01695   -0.01713   -0.00101
 40 O     0.01685   -0.01790    0.00072
 41 O    -0.00036   -0.01675   -0.07074
 42 O     0.00027    0.01223    0.01621
 43 Pd   -0.00031    0.02753    0.02936
 44 Pd   -0.01268    0.01367   -0.05727
 45 O    -0.00995   -0.01049   -0.00606
 46 O     0.03000   -0.00182   -0.00389
 47 O     0.00574    0.00408   -0.00464
 48 O    -0.00008    0.01712    0.91696
 49 Pd    0.00015    0.06689   -0.18630
 50 Pd   -0.00027   -0.03930    0.34493
 51 O    -1.44899   -0.01322   -0.72698
 52 O     1.44899   -0.01321   -0.72708
 53 O    -0.00003    0.01290   -1.22995
 54 O     0.00062    0.00062    1.07117
 55 Pd   -0.00001    0.03313    0.27229
 56 Pd    0.00181   -0.01141    0.57188
 57 O    -1.18961    0.02411    0.06245
 58 O     1.19083    0.02160    0.06343
 59 O    -0.00495    0.01102   -0.35797
 60 O    -0.00128   -0.02268    0.00522
 61 Pd   -0.00315    0.02794    0.00241
 62 Pd   -0.00098   -0.00088    0.00414
 63 O     0.01131    0.00059   -0.00136
 64 O    -0.00657    0.00250    0.00186
 65 O    -0.00485   -0.02170   -0.01737
 66 O     0.00466    0.00631   -0.02909
 67 Pd    0.02507    0.00391   -0.00823
 68 Pd    0.03807   -0.03638    0.05582
 69 O    -0.05967    0.07340    0.03224
 70 O    -0.00596   -0.00851    0.03597
 71 O     0.00449    0.00372   -0.01258
 72 N    -0.01690   -0.08796    0.02822
 73 N     0.00452    0.08350    0.17185
 74 O     0.02337   -0.00299   -0.06418
 75 O     0.03097   -0.02448   -0.12211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.616559    5.718194   24.846202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280613    4.646980   25.051174    ( 0.0000,  0.0000,  0.0000)
  74 O      2.926722    3.537703   25.317271    ( 0.0000,  0.0000,  0.0000)
  75 O      3.194752    8.249087   23.054655    ( 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  14:47:20  -2.77   +inf  -351.093099    3      1      
iter:   2  14:51:08  -3.41  -3.08  -351.508616    3      1      
iter:   3  14:54:57  -3.83  -2.21  -351.099858    3      1      
iter:   4  14:58:45  -4.13  -3.01  -351.088646    3      1      
iter:   5  15:02:33  -4.49  -3.75  -351.089112    3      1      
iter:   6  15:06:21  -4.66  -3.68  -351.088453    3      1      
iter:   7  15:10:08  -4.92  -3.74  -351.088325    2      1      
iter:   8  15:13:55  -5.33  -4.07  -351.088215    3      1      
iter:   9  15:17:43  -5.60  -4.05  -351.088791    2      1      
iter:  10  15:21:30  -5.80  -3.75  -351.088047    3      1      
iter:  11  15:25:17  -5.75  -3.90  -351.088460    3      1      
iter:  12  15:29:04  -5.93  -3.93  -351.088234    2      1      
iter:  13  15:32:51  -6.39  -4.08  -351.088083    2      1      
iter:  14  15:36:38  -6.80  -4.34  -351.088231    2      1      
iter:  15  15:40:25  -7.17  -4.42  -351.088173    2      1      
iter:  16  15:44:10  -7.03  -4.57  -351.088181    2      1      
iter:  17  15:47:58  -7.18  -4.66  -351.088185    2      1      
iter:  18  15:51:45  -7.37  -4.62  -351.088167    2      1      
iter:  19  15:55:33  -7.61  -4.87  -351.088110    2      1      

Converged after 19 iterations.

Dipole moment: (-56.953735, -50.910254, -0.337790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.752516
Potential:     -245.953293
External:        +0.000000
XC:            -162.182075
Entropy (-ST):   -2.202972
Local:          +22.396229
--------------------------
Free energy:   -352.189595
Extrapolated:  -351.088110

Fermi level: -7.14553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.18831    0.13452
  0   346     -7.13165    0.10341
  0   347     -7.11017    0.09167
  0   348     -7.09067    0.08138

  1   345     -7.15079    0.22806
  1   346     -7.11647    0.19016
  1   347     -7.09673    0.16905
  1   348     -7.08067    0.15258



Forces in eV/Ang:
  0 O    -0.00012   -0.01727    0.91941
  1 Pd   -0.00023   -0.02068   -0.18821
  2 Pd   -0.00027    0.04046    0.34246
  3 O    -1.43929   -0.00030   -0.72808
  4 O     1.43925   -0.00027   -0.72823
  5 O    -0.00048    0.00969   -1.17620
  6 O     0.00068    0.00125    1.08675
  7 Pd    0.00098   -0.01627    0.29709
  8 Pd    0.00166   -0.08558    0.50599
  9 O    -1.15891    0.00000    0.04502
 10 O     1.15841   -0.00117    0.04420
 11 O    -0.00430    0.03032   -0.37104
 12 O    -0.00157    0.04511    0.02211
 13 Pd    0.00037   -0.00330   -0.00273
 14 Pd    0.00065    0.08870    0.00263
 15 O     0.02471   -0.01444    0.00069
 16 O    -0.01525   -0.01390    0.00833
 17 O    -0.00005    0.00037    0.00850
 18 O     0.00683   -0.04187    0.00663
 19 Pd    0.02002    0.02243    0.00380
 20 Pd   -0.00979    0.02245    0.02195
 21 O    -0.00167   -0.01639   -0.01414
 22 O    -0.05074    0.06365   -0.02935
 23 O    -0.00412   -0.02946   -0.02742
 24 O     0.00022   -0.00317    0.89830
 25 Pd    0.00030   -0.03697   -0.18506
 26 Pd   -0.00010   -0.00194    0.34160
 27 O    -1.44753    0.01387   -0.73146
 28 O     1.44757    0.01381   -0.73141
 29 O    -0.00225   -0.04703   -1.15198
 30 O     0.00031    0.00120    1.14543
 31 Pd    0.00010   -0.02633    0.25128
 32 Pd   -0.00005    0.16067    0.53287
 33 O    -1.21574   -0.01379    0.11980
 34 O     1.21568   -0.01043    0.12004
 35 O     0.00088   -0.01176   -0.37550
 36 O     0.02204   -0.02352    0.01154
 37 Pd   -0.00067    0.01104   -0.04301
 38 Pd   -0.00111   -0.02460    0.00545
 39 O    -0.01700   -0.01707   -0.00031
 40 O     0.01690   -0.01786    0.00150
 41 O    -0.00010   -0.01717   -0.06662
 42 O     0.00023    0.01246    0.01464
 43 Pd    0.00054    0.02764    0.03004
 44 Pd   -0.01142    0.01472   -0.05256
 45 O    -0.01185   -0.01066   -0.00658
 46 O     0.03129   -0.00198   -0.00302
 47 O     0.00584    0.00426   -0.00477
 48 O    -0.00008    0.01709    0.91697
 49 Pd    0.00018    0.06692   -0.18712
 50 Pd   -0.00026   -0.03934    0.34442
 51 O    -1.44777   -0.01323   -0.72735
 52 O     1.44777   -0.01321   -0.72743
 53 O    -0.00010    0.01290   -1.23058
 54 O     0.00054    0.00058    1.07752
 55 Pd   -0.00005    0.03310    0.27575
 56 Pd    0.00169   -0.01152    0.57449
 57 O    -1.18951    0.02409    0.06292
 58 O     1.19074    0.02160    0.06394
 59 O    -0.00495    0.01098   -0.35776
 60 O    -0.00093   -0.02260    0.00700
 61 Pd   -0.00295    0.02769    0.00504
 62 Pd   -0.00087   -0.00098    0.00599
 63 O     0.01112    0.00059   -0.00043
 64 O    -0.00651    0.00216    0.00273
 65 O    -0.00295   -0.02209   -0.01922
 66 O     0.00496    0.00630   -0.03055
 67 Pd    0.02191    0.00435   -0.00685
 68 Pd    0.02979   -0.03658    0.08752
 69 O    -0.05876    0.06941    0.03170
 70 O    -0.00045    0.00050    0.03861
 71 O     0.00678    0.00379   -0.01371
 72 N    -0.03990   -0.13755   -0.17702
 73 N    -0.07370    0.13900    0.25925
 74 O    -0.00834   -0.10472   -0.18277
 75 O    -0.03245   -0.04598   -0.15488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.618457    5.714794   24.858361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282491    4.642085   25.055502    ( 0.0000,  0.0000,  0.0000)
  74 O      2.925639    3.537634   25.337263    ( 0.0000,  0.0000,  0.0000)
  75 O      3.202195    8.251313   23.055402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:50:46  -2.82   +inf  -351.541983    3      1      
iter:   2  16:54:20  -2.09  -2.19  -373.159127    37     1      
iter:   3  16:57:54  -2.48  -1.44  -351.419398    28     1      
iter:   4  17:01:29  -3.03  -2.31  -351.109474    4      1      
iter:   5  17:05:03  -3.85  -2.94  -351.138588    3      1      
iter:   6  17:08:37  -3.99  -2.67  -351.087770    3      1      
iter:   7  17:12:11  -4.56  -3.41  -351.087399    3      1      
iter:   8  17:15:45  -4.91  -3.29  -351.084596    2      1      
iter:   9  17:19:19  -5.44  -3.72  -351.084347    3      1      
iter:  10  17:22:51  -5.43  -3.72  -351.083779    2      1      
iter:  11  17:26:25  -5.52  -3.95  -351.083562    3      1      
iter:  12  17:29:59  -5.78  -3.86  -351.084053    2      1      
iter:  13  17:33:33  -6.15  -3.67  -351.083620    2      1      
iter:  14  17:37:06  -6.14  -4.09  -351.083724    2      1      
iter:  15  17:40:40  -6.16  -4.10  -351.083440    3      1      
iter:  16  17:44:15  -6.62  -4.43  -351.083576    2      1      
iter:  17  17:47:49  -6.96  -4.37  -351.083542    2      1      
iter:  18  17:51:23  -7.13  -4.56  -351.083614    2      1      
iter:  19  17:54:57  -6.81  -4.63  -351.083638    2      1      
iter:  20  17:58:31  -7.15  -4.42  -351.083681    2      1      
iter:  21  18:02:03  -7.75  -4.53  -351.083596    2      1      

Converged after 21 iterations.

Dipole moment: (-56.954462, -50.910076, -0.342045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.755613
Potential:     -245.959782
External:        +0.000000
XC:            -162.173217
Entropy (-ST):   -2.203216
Local:          +22.395399
--------------------------
Free energy:   -352.185204
Extrapolated:  -351.083596

Fermi level: -7.14969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.19253    0.13455
  0   346     -7.13608    0.10356
  0   347     -7.11450    0.09176
  0   348     -7.09494    0.08143

  1   345     -7.15496    0.22807
  1   346     -7.12046    0.18997
  1   347     -7.10076    0.16891
  1   348     -7.08459    0.15234



Forces in eV/Ang:
  0 O    -0.00014   -0.01722    0.91875
  1 Pd   -0.00021   -0.02066   -0.18851
  2 Pd   -0.00027    0.04048    0.34281
  3 O    -1.43891   -0.00027   -0.72760
  4 O     1.43887   -0.00024   -0.72774
  5 O    -0.00044    0.00976   -1.17555
  6 O     0.00067    0.00129    1.08290
  7 Pd    0.00095   -0.01623    0.29514
  8 Pd    0.00168   -0.08567    0.50482
  9 O    -1.15845    0.00006    0.04525
 10 O     1.15798   -0.00113    0.04444
 11 O    -0.00427    0.03029   -0.37131
 12 O    -0.00172    0.04445    0.02145
 13 Pd    0.00046   -0.00276   -0.00403
 14 Pd    0.00071    0.08862    0.00126
 15 O     0.02443   -0.01451    0.00062
 16 O    -0.01509   -0.01380    0.00809
 17 O    -0.00006    0.00028    0.00490
 18 O     0.00719   -0.04198    0.00731
 19 Pd    0.01684    0.02181    0.00355
 20 Pd   -0.00890    0.02123    0.02165
 21 O     0.00252   -0.01039   -0.01555
 22 O    -0.04844    0.05961   -0.02649
 23 O    -0.00410   -0.02967   -0.02596
 24 O     0.00022   -0.00315    0.89761
 25 Pd    0.00026   -0.03699   -0.18535
 26 Pd   -0.00010   -0.00198    0.34197
 27 O    -1.44716    0.01383   -0.73098
 28 O     1.44720    0.01377   -0.73094
 29 O    -0.00217   -0.04705   -1.15131
 30 O     0.00030    0.00115    1.14155
 31 Pd    0.00006   -0.02636    0.24927
 32 Pd   -0.00007    0.16065    0.53186
 33 O    -1.21529   -0.01384    0.12003
 34 O     1.21527   -0.01047    0.12035
 35 O     0.00090   -0.01174   -0.37577
 36 O     0.02185   -0.02342    0.01070
 37 Pd   -0.00065    0.01122   -0.04466
 38 Pd   -0.00105   -0.02459    0.00418
 39 O    -0.01718   -0.01711   -0.00034
 40 O     0.01713   -0.01788    0.00156
 41 O    -0.00043   -0.01684   -0.07065
 42 O     0.00056    0.01258    0.01533
 43 Pd    0.00096    0.02795    0.02940
 44 Pd   -0.01035    0.01468   -0.05168
 45 O    -0.01243   -0.01057   -0.00611
 46 O     0.03074   -0.00186   -0.00147
 47 O     0.00599    0.00443   -0.00329
 48 O    -0.00008    0.01705    0.91622
 49 Pd    0.00020    0.06688   -0.18741
 50 Pd   -0.00025   -0.03932    0.34474
 51 O    -1.44739   -0.01322   -0.72689
 52 O     1.44740   -0.01321   -0.72696
 53 O    -0.00009    0.01291   -1.22985
 54 O     0.00051    0.00059    1.07368
 55 Pd   -0.00008    0.03311    0.27379
 56 Pd    0.00160   -0.01158    0.57352
 57 O    -1.18907    0.02408    0.06314
 58 O     1.19033    0.02160    0.06416
 59 O    -0.00491    0.01098   -0.35768
 60 O    -0.00081   -0.02266    0.00586
 61 Pd   -0.00275    0.02773    0.00359
 62 Pd   -0.00095   -0.00099    0.00450
 63 O     0.01085    0.00076   -0.00052
 64 O    -0.00635    0.00218    0.00247
 65 O    -0.00303   -0.02302   -0.01967
 66 O     0.00446    0.00636   -0.02938
 67 Pd    0.01890    0.00460   -0.00676
 68 Pd    0.02825   -0.03673    0.09078
 69 O    -0.05688    0.06665    0.03231
 70 O     0.00355    0.00709    0.04388
 71 O     0.00402    0.00384   -0.01251
 72 N     0.01859   -0.14629   -0.23655
 73 N    -0.07274    0.18691    0.44197
 74 O     0.01039   -0.10261   -0.22853
 75 O    -0.02347   -0.04199   -0.14753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.620398    5.711565   24.869969    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284297    4.637584   25.060569    ( 0.0000,  0.0000,  0.0000)
  74 O      2.924539    3.537686   25.356805    ( 0.0000,  0.0000,  0.0000)
  75 O      3.209076    8.253675   23.056330    ( 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  18:50:25  -2.88   +inf  -351.131366    3      1      
iter:   2  18:53:57  -2.96  -2.66  -354.463134    4      1      
iter:   3  18:57:32  -3.36  -1.79  -351.130340    3      1      
iter:   4  19:01:06  -3.74  -2.68  -351.082862    3      1      
iter:   5  19:04:40  -4.55  -3.46  -351.080980    3      1      
iter:   6  19:08:15  -4.78  -3.42  -351.079312    3      1      
iter:   7  19:11:49  -5.12  -3.81  -351.079394    3      1      
iter:   8  19:15:23  -5.23  -3.94  -351.079275    3      1      
iter:   9  19:18:57  -5.63  -3.80  -351.078723    3      1      
iter:  10  19:22:31  -5.75  -3.98  -351.078797    2      1      
iter:  11  19:26:05  -5.94  -4.06  -351.079098    2      1      
iter:  12  19:29:40  -6.03  -3.83  -351.078651    3      1      
iter:  13  19:33:14  -6.03  -4.07  -351.078960    2      1      
iter:  14  19:36:49  -6.23  -4.14  -351.078758    3      1      
iter:  15  19:40:23  -6.52  -4.30  -351.078700    2      1      
iter:  16  19:43:57  -6.76  -4.26  -351.078746    2      1      
iter:  17  19:47:31  -7.13  -4.55  -351.078708    2      1      
iter:  18  19:51:05  -6.87  -4.77  -351.078712    2      1      
iter:  19  19:54:39  -6.92  -4.71  -351.078710    2      1      
iter:  20  19:58:12  -7.38  -5.05  -351.078711    2      1      
iter:  21  20:01:46  -7.92  -4.98  -351.078704    2      1      

Converged after 21 iterations.

Dipole moment: (-56.955011, -50.909880, -0.345207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.692418
Potential:     -245.906511
External:        +0.000000
XC:            -162.159575
Entropy (-ST):   -2.203517
Local:          +22.396723
--------------------------
Free energy:   -352.180463
Extrapolated:  -351.078704

Fermi level: -7.15271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.19558    0.13457
  0   346     -7.13915    0.10359
  0   347     -7.11763    0.09182
  0   348     -7.09804    0.08147

  1   345     -7.15797    0.22806
  1   346     -7.12340    0.18988
  1   347     -7.10374    0.16887
  1   348     -7.08752    0.15225



Forces in eV/Ang:
  0 O    -0.00014   -0.01724    0.91960
  1 Pd   -0.00019   -0.02076   -0.18888
  2 Pd   -0.00027    0.04044    0.34223
  3 O    -1.43979   -0.00031   -0.72766
  4 O     1.43974   -0.00029   -0.72780
  5 O    -0.00036    0.00975   -1.17575
  6 O     0.00066    0.00123    1.08111
  7 Pd    0.00093   -0.01631    0.29480
  8 Pd    0.00171   -0.08580    0.50392
  9 O    -1.15891   -0.00004    0.04443
 10 O     1.15845   -0.00125    0.04364
 11 O    -0.00423    0.03024   -0.37213
 12 O    -0.00199    0.04389    0.02176
 13 Pd    0.00043   -0.00230   -0.00435
 14 Pd    0.00076    0.08861    0.00080
 15 O     0.02464   -0.01464    0.00024
 16 O    -0.01537   -0.01372    0.00761
 17 O    -0.00016    0.00034    0.00453
 18 O     0.00741   -0.04183    0.00697
 19 Pd    0.01346    0.02143    0.00389
 20 Pd   -0.00794    0.01989    0.02012
 21 O     0.00640   -0.00446   -0.01792
 22 O    -0.04631    0.05658   -0.02768
 23 O    -0.00427   -0.02964   -0.02688
 24 O     0.00021   -0.00311    0.89846
 25 Pd    0.00022   -0.03698   -0.18572
 26 Pd   -0.00010   -0.00192    0.34141
 27 O    -1.44804    0.01386   -0.73106
 28 O     1.44808    0.01379   -0.73103
 29 O    -0.00210   -0.04702   -1.15148
 30 O     0.00029    0.00123    1.13971
 31 Pd    0.00002   -0.02632    0.24895
 32 Pd   -0.00006    0.16073    0.53109
 33 O    -1.21577   -0.01381    0.11921
 34 O     1.21579   -0.01045    0.11960
 35 O     0.00094   -0.01166   -0.37657
 36 O     0.02162   -0.02344    0.01076
 37 Pd   -0.00061    0.01137   -0.04506
 38 Pd   -0.00100   -0.02460    0.00375
 39 O    -0.01694   -0.01708   -0.00080
 40 O     0.01692   -0.01786    0.00116
 41 O    -0.00048   -0.01671   -0.07132
 42 O     0.00074    0.01236    0.01500
 43 Pd    0.00122    0.02819    0.02869
 44 Pd   -0.00922    0.01446   -0.05442
 45 O    -0.01189   -0.01062   -0.00770
 46 O     0.02938   -0.00191   -0.00242
 47 O     0.00593    0.00405   -0.00465
 48 O    -0.00008    0.01705    0.91711
 49 Pd    0.00022    0.06693   -0.18776
 50 Pd   -0.00024   -0.03934    0.34421
 51 O    -1.44829   -0.01320   -0.72694
 52 O     1.44830   -0.01318   -0.72701
 53 O    -0.00010    0.01293   -1.23006
 54 O     0.00047    0.00057    1.07178
 55 Pd   -0.00010    0.03319    0.27347
 56 Pd    0.00151   -0.01168    0.57271
 57 O    -1.18956    0.02415    0.06233
 58 O     1.19084    0.02168    0.06337
 59 O    -0.00490    0.01094   -0.35858
 60 O    -0.00066   -0.02273    0.00555
 61 Pd   -0.00267    0.02800    0.00330
 62 Pd   -0.00097   -0.00108    0.00414
 63 O     0.01106    0.00094   -0.00079
 64 O    -0.00662    0.00217    0.00209
 65 O    -0.00313   -0.02407   -0.02006
 66 O     0.00412    0.00643   -0.02985
 67 Pd    0.01573    0.00461   -0.00689
 68 Pd    0.02707   -0.03592    0.10103
 69 O    -0.05486    0.06383    0.03098
 70 O     0.00689    0.01270    0.04417
 71 O     0.00224    0.00423   -0.01416
 72 N     0.03142   -0.18347   -0.18253
 73 N    -0.05022    0.20879    0.63040
 74 O     0.00481   -0.16309   -0.26787
 75 O    -0.00544   -0.03538   -0.15558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                    N              
                 ON  O             
             O                     
                     Pd            
          O Pd   O     O           
             O     Pd              
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O Pd         O             
            OO  OPd   O            
        Pd         O Pd            
          O Pd  O   O  O           
             O Pd  Pd              
        OPd   O      O             
          O  Pd                    
               OPd OPd  O          
       Pd PdO      O O             
             O  OPd   O            
                   O               
        Pd                         
           O   Pd   O              
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.621924    5.708437   24.882296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286151    4.632785   25.065521    ( 0.0000,  0.0000,  0.0000)
  74 O      2.923223    3.537423   25.376611    ( 0.0000,  0.0000,  0.0000)
  75 O      3.215259    8.256134   23.057688    ( 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  20:39:10  -2.86   +inf  -351.076101    3      1      
iter:   2  20:42:48  -3.65  -3.35  -351.109793    3      1      
iter:   3  20:46:22  -4.10  -2.72  -351.079234    3      1      
iter:   4  20:49:57  -4.47  -3.12  -351.073700    3      1      
iter:   5  20:53:31  -4.57  -3.84  -351.072699    3      1      
iter:   6  20:57:05  -4.75  -3.82  -351.073128    3      1      
iter:   7  21:00:40  -5.21  -3.69  -351.072657    3      1      
iter:   8  21:04:14  -5.69  -4.04  -351.072605    2      1      
iter:   9  21:07:48  -5.78  -3.82  -351.072617    3      1      
iter:  10  21:11:22  -5.54  -3.75  -351.073006    3      1      
iter:  11  21:14:54  -5.71  -3.71  -351.072398    2      1      
iter:  12  21:18:28  -6.38  -4.50  -351.072515    2      1      
iter:  13  21:22:02  -6.87  -4.44  -351.072427    2      1      
iter:  14  21:25:36  -7.25  -4.60  -351.072492    2      1      
iter:  15  21:29:10  -7.15  -4.31  -351.072457    2      1      
iter:  16  21:32:44  -7.31  -4.71  -351.072475    2      1      
iter:  17  21:36:18  -7.46  -4.90  -351.072428    2      1      

Converged after 17 iterations.

Dipole moment: (-56.954800, -50.909414, -0.348351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +35.553771
Potential:     -245.795048
External:        +0.000000
XC:            -162.125403
Entropy (-ST):   -2.203921
Local:          +22.396213
--------------------------
Free energy:   -352.174389
Extrapolated:  -351.072428

Fermi level: -7.15499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -7.19790    0.13459
  0   346     -7.14130    0.10352
  0   347     -7.11972    0.09172
  0   348     -7.10028    0.08145

  1   345     -7.16023    0.22805
  1   346     -7.12578    0.19000
  1   347     -7.10608    0.16893
  1   348     -7.08995    0.15240


