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

User:   hao@node434.cluster
Date:   Sun Jan 16 17:51:09 2022
Arch:   x86_64
Pid:    19753
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: -3396733.465800

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: 106.21 MiB
  Calculator: 905.37 MiB
    Density: 21.84 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.66 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 4.08 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.14 MiB
    Wavefunctions: 879.46 MiB
      Arrays psit_nG: 705.52 MiB
      Eigensolver: 169.34 MiB
      Projections: 2.18 MiB
      Projectors: 2.42 MiB

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

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 417
Bands to converge: occupied states only
Number of valence electrons: 688

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.556267    2.668270   25.543346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334220    3.607433   24.928145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.101069    4.589874   24.271825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:52  +0.97   +inf  -604.663996    4      1      
iter:   2  18:03:17  -0.04  -0.97  -508.960657    37     1      
iter:   3  18:08:43  +0.41  -1.03  -740.654006    36     1      
iter:   4  18:14:07  +0.01  -0.91  -374.446501    39     1      
iter:   5  18:19:31  -0.54  -1.34  -370.779889    38     1      
iter:   6  18:24:56  -1.56  -1.32  -360.168409    4      1      
iter:   7  18:30:21  -1.80  -1.38  -364.958331    3      1      
iter:   8  18:35:44  -2.04  -1.36  -354.168331    4      1      
iter:   9  18:41:06  -1.82  -1.44  -366.788196    3      1      
iter:  10  18:46:30  -1.92  -1.38  -353.703463    4      1      
iter:  11  18:51:56  -1.98  -1.47  -355.535958    3      1      
iter:  12  18:57:22  -1.89  -1.49  -352.334106    3      1      
iter:  13  19:02:44  -2.08  -1.56  -349.554018    4      1      
iter:  14  19:08:07  -1.78  -1.65  -352.256977    35     1      
iter:  15  19:13:31  -1.96  -1.68  -355.402948    35     1      
iter:  16  19:18:56  -2.41  -1.60  -350.121266    3      1      
iter:  17  19:24:19  -2.30  -1.78  -348.487718    4      1      
iter:  18  19:29:39  -2.54  -1.94  -348.961867    3      1      
iter:  19  19:35:03  -2.65  -1.90  -348.356354    3      1      
iter:  20  19:40:26  -2.92  -1.93  -348.025158    4      1      
iter:  21  19:45:50  -2.61  -2.00  -347.492388    3      1      
iter:  22  19:51:12  -2.65  -2.37  -347.508137    3      1      
iter:  23  19:56:34  -3.00  -2.42  -347.457018    3      1      
iter:  24  20:01:58  -3.30  -2.58  -347.441870    3      1      
iter:  25  20:07:24  -3.35  -2.66  -347.425368    3      1      
iter:  26  20:12:48  -3.58  -2.80  -347.435236    3      1      
iter:  27  20:18:10  -3.62  -2.75  -347.421101    3      1      
iter:  28  20:23:34  -3.79  -2.95  -347.420590    3      1      
iter:  29  20:29:00  -4.07  -2.95  -347.418808    3      1      
iter:  30  20:34:23  -4.24  -3.07  -347.417745    3      1      
iter:  31  20:39:45  -4.34  -3.14  -347.418088    3      1      
iter:  32  20:45:10  -4.40  -3.29  -347.420681    3      1      
iter:  33  20:50:35  -4.72  -3.35  -347.419570    3      1      
iter:  34  20:55:59  -4.92  -3.29  -347.417883    2      1      
iter:  35  21:01:20  -5.01  -3.46  -347.418977    3      1      
iter:  36  21:06:45  -5.15  -3.54  -347.418151    3      1      
iter:  37  21:12:11  -5.41  -3.73  -347.418450    2      1      
iter:  38  21:17:34  -5.55  -3.72  -347.418304    2      1      
iter:  39  21:22:58  -5.78  -3.97  -347.418145    2      1      
iter:  40  21:28:24  -5.82  -3.90  -347.418157    2      1      
iter:  41  21:33:47  -6.09  -3.99  -347.418260    2      1      
iter:  42  21:39:10  -6.32  -4.13  -347.418177    2      1      
iter:  43  21:44:36  -6.45  -4.17  -347.418222    2      1      
iter:  44  21:50:01  -6.62  -4.33  -347.418199    2      1      
iter:  45  21:55:24  -6.73  -4.40  -347.418158    2      1      
iter:  46  22:00:47  -7.07  -4.46  -347.418184    2      1      
iter:  47  22:06:12  -7.07  -4.55  -347.418122    2      1      
iter:  48  22:11:28  -7.31  -4.56  -347.418166    2      1      
iter:  49  22:16:45  -7.35  -4.67  -347.418151    2      1      
iter:  50  22:22:01  -7.43  -4.71  -347.418188    2      1      

Converged after 50 iterations.

Dipole moment: (-55.058561, -36.531785, 0.106726) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +37.812739
Potential:     -245.786531
External:        +0.000000
XC:            -160.292114
Entropy (-ST):   -2.085599
Local:          +21.890517
--------------------------
Free energy:   -348.460988
Extrapolated:  -347.418188

Fermi level: -6.76824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.81598    0.13714
  0   343     -6.80265    0.13004
  0   344     -6.78192    0.11870
  0   345     -6.76495    0.10928

  1   342     -6.76304    0.21644
  1   343     -6.74995    0.20196
  1   344     -6.73559    0.18626
  1   345     -6.72542    0.17535



Forces in eV/Ang:
  0 O    -0.00012   -0.02044    0.89992
  1 Pd   -0.00064   -0.00739   -0.14500
  2 Pd   -0.00020    0.03911    0.34083
  3 O    -1.44383    0.00074   -0.72906
  4 O     1.44405    0.00066   -0.72935
  5 O     0.00045   -0.03345   -1.18918
  6 O     0.00039    0.00002    1.08465
  7 Pd   -0.00497    0.01470    0.28461
  8 Pd   -0.00331    0.08313    0.64684
  9 O    -1.18099    0.00498    0.06808
 10 O     1.18076    0.00570    0.06972
 11 O     0.00016   -0.00024   -0.44489
 12 O     0.00211   -0.17434   -0.10150
 13 Pd    0.00003    0.10694   -0.20124
 14 Pd   -0.00034   -0.00665   -0.00119
 15 O    -0.01873    0.01196    0.01452
 16 O     0.01862    0.01161    0.00843
 17 O    -0.00183    0.05853   -0.47883
 18 O     0.00054    0.00102   -0.00683
 19 Pd    0.00112   -0.01313    0.05523
 20 Pd    0.00480   -0.29348   -0.20322
 21 O    -0.16839    0.24498    0.15981
 22 O     0.15560    0.24662    0.15557
 23 O     0.00423    0.01304    0.05306
 24 O     0.00047    0.00220    0.87729
 25 Pd   -0.00045   -0.03292   -0.14798
 26 Pd    0.00014   -0.00057    0.34562
 27 O    -1.44994    0.01379   -0.72966
 28 O     1.45015    0.01377   -0.72976
 29 O     0.00031    0.00208   -1.17237
 30 O     0.00013    0.00046    1.13471
 31 Pd   -0.00057   -0.02584    0.27882
 32 Pd   -0.00165   -0.01714    0.49238
 33 O    -1.19196   -0.01881    0.06138
 34 O     1.19120   -0.01944    0.05899
 35 O     0.00345   -0.00056   -0.49450
 36 O    -0.00025    0.05296    0.19641
 37 Pd    0.00948   -0.07590   -0.08992
 38 Pd    0.00038    0.02912    0.02136
 39 O     0.01834   -0.00167    0.02911
 40 O    -0.01809   -0.00617    0.01345
 41 O    -0.00776   -0.14167   -0.00538
 42 O    -0.00635    0.00857    0.03443
 43 Pd   -0.01009   -0.01306   -0.23649
 44 Pd   -0.00171    0.24557   -1.45610
 45 O    -0.11149    0.05622    0.65467
 46 O     0.08748    0.04328    0.60043
 47 O    -0.01445    0.01492    0.05989
 48 O    -0.00026    0.01753    0.89311
 49 Pd   -0.00067    0.04213   -0.14495
 50 Pd   -0.00029   -0.03855    0.33899
 51 O    -1.45245   -0.01445   -0.72917
 52 O     1.45276   -0.01437   -0.72936
 53 O     0.00154    0.02716   -1.20349
 54 O     0.00085    0.00035    1.09456
 55 Pd   -0.00308    0.00827    0.26784
 56 Pd   -0.00123   -0.05300    0.54940
 57 O    -1.20161    0.01387    0.06586
 58 O     1.20074    0.01365    0.06567
 59 O    -0.00165    0.00842   -0.45202
 60 O    -0.00033    0.12596   -0.16539
 61 Pd    0.00554   -0.00549   -0.17652
 62 Pd   -0.00250   -0.01474    0.00217
 63 O     0.02548    0.00155    0.01609
 64 O    -0.03144    0.00430    0.00143
 65 O    -0.00475    0.02551   -0.04334
 66 O     0.00183    0.02379   -0.01899
 67 Pd   -0.00969   -0.02285   -0.10383
 68 Pd    0.00517   -0.01600    0.04772
 69 O    -0.13723   -0.28687    0.49205
 70 O     0.15320   -0.31991    0.49048
 71 O     0.00117   -0.00319    0.02385
 72 N    -0.13026    0.56591   -0.36767
 73 N     0.08238   -0.18432    0.01541
 74 O     0.11045   -0.37902    0.33872

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NN               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.554331    2.676396   25.538105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.335369    3.604753   24.928335    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102670    4.584401   24.276576    ( 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  23:22:59  -3.06   +inf  -347.818913    35     1      
iter:   2  23:28:22  -2.27  -2.27  -357.505427    36     1      
iter:   3  23:33:44  -2.59  -1.61  -348.095438    4      1      
iter:   4  23:39:09  -3.04  -2.15  -347.504092    4      1      
iter:   5  23:44:33  -3.92  -2.69  -347.466240    3      1      
iter:   6  23:49:58  -4.22  -2.83  -347.441724    3      1      
iter:   7  23:55:21  -4.40  -3.15  -347.431477    3      1      
iter:   8  00:00:45  -4.46  -3.28  -347.427533    3      1      
iter:   9  00:06:12  -4.64  -3.68  -347.424506    3      1      
iter:  10  00:11:36  -4.51  -3.50  -347.422578    3      1      
iter:  11  00:16:57  -4.65  -3.62  -347.420858    3      1      
iter:  12  00:22:23  -5.21  -3.85  -347.420918    3      1      
iter:  13  00:27:47  -5.43  -3.85  -347.420574    3      1      
iter:  14  00:33:11  -5.47  -4.01  -347.420482    3      1      
iter:  15  00:38:33  -6.03  -3.82  -347.420394    2      1      
iter:  16  00:43:56  -6.22  -4.16  -347.420065    3      1      
iter:  17  00:49:21  -6.36  -4.23  -347.420061    3      1      
iter:  18  00:54:45  -6.70  -4.33  -347.419874    3      1      
iter:  19  01:00:07  -6.79  -4.40  -347.419884    3      1      
iter:  20  01:05:32  -6.59  -4.46  -347.419805    3      1      
iter:  21  01:10:57  -6.73  -4.55  -347.419849    3      1      
iter:  22  01:16:21  -6.98  -4.34  -347.419838    2      1      
iter:  23  01:21:43  -7.06  -4.35  -347.419886    3      1      
iter:  24  01:27:08  -7.35  -4.51  -347.419825    2      1      
iter:  25  01:32:29  -7.42  -4.72  -347.419872    2      1      

Converged after 25 iterations.

Dipole moment: (-55.058075, -36.530188, 0.103928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +39.792904
Potential:     -247.266058
External:        +0.000000
XC:            -160.798193
Entropy (-ST):   -2.085482
Local:          +21.894216
--------------------------
Free energy:   -348.462613
Extrapolated:  -347.419872

Fermi level: -6.77077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.81854    0.13716
  0   343     -6.80534    0.13013
  0   344     -6.78468    0.11883
  0   345     -6.76771    0.10941

  1   342     -6.76557    0.21645
  1   343     -6.75252    0.20200
  1   344     -6.73797    0.18611
  1   345     -6.72779    0.17519



Forces in eV/Ang:
  0 O    -0.00012   -0.02051    0.89977
  1 Pd   -0.00064   -0.00749   -0.14565
  2 Pd   -0.00020    0.03899    0.34035
  3 O    -1.44395    0.00067   -0.72960
  4 O     1.44417    0.00059   -0.72989
  5 O     0.00046   -0.03346   -1.18786
  6 O     0.00038   -0.00005    1.08061
  7 Pd   -0.00497    0.01468    0.28278
  8 Pd   -0.00331    0.08302    0.64539
  9 O    -1.18099    0.00498    0.06760
 10 O     1.18076    0.00569    0.06924
 11 O     0.00016   -0.00024   -0.44528
 12 O     0.00207   -0.17485   -0.10068
 13 Pd    0.00011    0.10694   -0.20212
 14 Pd   -0.00037   -0.00651   -0.00160
 15 O    -0.01894    0.01186    0.01438
 16 O     0.01878    0.01153    0.00827
 17 O    -0.00151    0.05856   -0.48390
 18 O     0.00050    0.00156   -0.00576
 19 Pd    0.00102   -0.01311    0.05864
 20 Pd    0.00470   -0.29430   -0.20031
 21 O    -0.16844    0.24556    0.16328
 22 O     0.15556    0.24702    0.15894
 23 O     0.00410    0.01432    0.05658
 24 O     0.00047    0.00223    0.87713
 25 Pd   -0.00045   -0.03290   -0.14868
 26 Pd    0.00015   -0.00050    0.34514
 27 O    -1.45005    0.01380   -0.73021
 28 O     1.45026    0.01378   -0.73031
 29 O     0.00031    0.00208   -1.17103
 30 O     0.00012    0.00050    1.13071
 31 Pd   -0.00057   -0.02583    0.27703
 32 Pd   -0.00166   -0.01708    0.49113
 33 O    -1.19191   -0.01878    0.06088
 34 O     1.19115   -0.01941    0.05848
 35 O     0.00343   -0.00055   -0.49480
 36 O    -0.00032    0.05330    0.19713
 37 Pd    0.00958   -0.07642   -0.09183
 38 Pd    0.00039    0.02904    0.02079
 39 O     0.01797   -0.00163    0.02875
 40 O    -0.01779   -0.00613    0.01305
 41 O    -0.00772   -0.14159   -0.01147
 42 O    -0.00596    0.00810    0.03558
 43 Pd   -0.00990   -0.01241   -0.23194
 44 Pd   -0.00179    0.24699   -1.45775
 45 O    -0.11181    0.05579    0.65954
 46 O     0.08803    0.04299    0.60456
 47 O    -0.01481    0.01386    0.06199
 48 O    -0.00026    0.01756    0.89300
 49 Pd   -0.00067    0.04219   -0.14563
 50 Pd   -0.00029   -0.03850    0.33852
 51 O    -1.45257   -0.01439   -0.72969
 52 O     1.45289   -0.01431   -0.72988
 53 O     0.00154    0.02716   -1.20225
 54 O     0.00085    0.00037    1.09036
 55 Pd   -0.00308    0.00829    0.26601
 56 Pd   -0.00123   -0.05296    0.54797
 57 O    -1.20156    0.01386    0.06538
 58 O     1.20069    0.01363    0.06519
 59 O    -0.00162    0.00840   -0.45250
 60 O    -0.00038    0.12606   -0.16458
 61 Pd    0.00558   -0.00491   -0.17812
 62 Pd   -0.00256   -0.01478    0.00181
 63 O     0.02508    0.00163    0.01604
 64 O    -0.03105    0.00435    0.00141
 65 O    -0.00460    0.02556   -0.04646
 66 O     0.00126    0.02365   -0.01742
 67 Pd   -0.00968   -0.02348   -0.09989
 68 Pd    0.00511   -0.01620    0.05125
 69 O    -0.13766   -0.28716    0.49559
 70 O     0.15352   -0.32017    0.49388
 71 O     0.00123   -0.00335    0.02556
 72 N     0.14057   -0.58715    0.38884
 73 N    -0.11566    0.63782   -0.48977
 74 O     0.01974   -0.03002    0.11590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.551255    2.681714   25.535790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334918    3.605615   24.923877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.105185    4.576587   24.280197    ( 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  02:27:46  -3.10   +inf  -348.024695    4      1      
iter:   2  02:33:13  -2.01  -2.16  -367.983439    35     1      
iter:   3  02:38:37  -2.45  -1.45  -348.008633    36     1      
iter:   4  02:44:01  -2.93  -2.18  -347.474199    4      1      
iter:   5  02:49:27  -3.83  -2.75  -347.452565    3      1      
iter:   6  02:54:53  -4.07  -2.84  -347.424370    3      1      
iter:   7  03:00:18  -4.29  -3.25  -347.421040    2      1      
iter:   8  03:05:40  -4.71  -3.22  -347.417359    3      1      
iter:   9  03:11:05  -4.82  -3.67  -347.415180    3      1      
iter:  10  03:16:31  -4.59  -3.56  -347.413984    3      1      
iter:  11  03:21:55  -4.95  -3.92  -347.413352    3      1      
iter:  12  03:27:17  -5.22  -3.69  -347.413226    3      1      
iter:  13  03:32:42  -5.47  -3.95  -347.414421    3      1      
iter:  14  03:38:08  -5.67  -3.48  -347.412874    3      1      
iter:  15  03:43:31  -5.83  -4.10  -347.412828    3      1      
iter:  16  03:48:53  -6.10  -4.18  -347.412871    3      1      
iter:  17  03:54:15  -6.61  -4.10  -347.412634    3      1      
iter:  18  03:59:42  -6.42  -4.15  -347.412822    3      1      
iter:  19  04:05:08  -6.35  -4.04  -347.413355    3      1      
iter:  20  04:10:30  -6.36  -3.70  -347.412730    3      1      
iter:  21  04:15:55  -6.47  -4.11  -347.412700    2      1      
iter:  22  04:21:22  -6.57  -4.25  -347.412676    2      1      
iter:  23  04:26:44  -6.47  -4.35  -347.412429    3      1      
iter:  24  04:32:06  -7.11  -4.32  -347.412622    2      1      
iter:  25  04:37:22  -6.96  -4.57  -347.412710    2      1      
iter:  26  04:42:22  -7.03  -4.16  -347.412598    2      1      
iter:  27  04:47:22  -7.93  -4.69  -347.412611    2      1      

Converged after 27 iterations.

Dipole moment: (-55.060856, -36.519683, 0.091616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +41.355037
Potential:     -248.449332
External:        +0.000000
XC:            -161.174043
Entropy (-ST):   -2.085605
Local:          +21.898530
--------------------------
Free energy:   -348.455414
Extrapolated:  -347.412611

Fermi level: -6.78095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82867    0.13713
  0   343     -6.81545    0.13009
  0   344     -6.79476    0.11877
  0   345     -6.77777    0.10934

  1   342     -6.77577    0.21648
  1   343     -6.76265    0.20195
  1   344     -6.74823    0.18619
  1   345     -6.73806    0.17529



Forces in eV/Ang:
  0 O    -0.00012   -0.02064    0.89920
  1 Pd   -0.00064   -0.00776   -0.14585
  2 Pd   -0.00020    0.03872    0.33996
  3 O    -1.44397    0.00047   -0.73019
  4 O     1.44419    0.00039   -0.73048
  5 O     0.00045   -0.03351   -1.18806
  6 O     0.00039   -0.00039    1.08413
  7 Pd   -0.00496    0.01435    0.28396
  8 Pd   -0.00331    0.08250    0.64629
  9 O    -1.18110    0.00467    0.06795
 10 O     1.18087    0.00538    0.06958
 11 O     0.00016   -0.00068   -0.44540
 12 O     0.00211   -0.17498   -0.10082
 13 Pd    0.00009    0.10666   -0.20279
 14 Pd   -0.00037   -0.00698   -0.00233
 15 O    -0.01909    0.01166    0.01419
 16 O     0.01895    0.01133    0.00808
 17 O    -0.00165    0.05798   -0.48367
 18 O     0.00052    0.00125   -0.00637
 19 Pd    0.00104   -0.01302    0.06086
 20 Pd    0.00481   -0.29527   -0.19738
 21 O    -0.16920    0.24540    0.16512
 22 O     0.15637    0.24698    0.16091
 23 O     0.00436    0.01503    0.05803
 24 O     0.00047    0.00233    0.87652
 25 Pd   -0.00045   -0.03297   -0.14903
 26 Pd    0.00014   -0.00029    0.34474
 27 O    -1.45000    0.01375   -0.73098
 28 O     1.45021    0.01372   -0.73109
 29 O     0.00032    0.00213   -1.17117
 30 O     0.00013    0.00079    1.13432
 31 Pd   -0.00058   -0.02592    0.27819
 32 Pd   -0.00166   -0.01668    0.49182
 33 O    -1.19200   -0.01886    0.06126
 34 O     1.19125   -0.01950    0.05886
 35 O     0.00345   -0.00020   -0.49499
 36 O    -0.00031    0.05337    0.19728
 37 Pd    0.00954   -0.07590   -0.09211
 38 Pd    0.00039    0.02947    0.02023
 39 O     0.01789   -0.00168    0.02847
 40 O    -0.01768   -0.00619    0.01283
 41 O    -0.00777   -0.14122   -0.01239
 42 O    -0.00622    0.00838    0.03468
 43 Pd   -0.01000   -0.01365   -0.23001
 44 Pd   -0.00201    0.24940   -1.45849
 45 O    -0.11238    0.05649    0.66225
 46 O     0.08843    0.04356    0.60716
 47 O    -0.01481    0.01329    0.06606
 48 O    -0.00026    0.01757    0.89257
 49 Pd   -0.00067    0.04254   -0.14585
 50 Pd   -0.00029   -0.03845    0.33829
 51 O    -1.45258   -0.01412   -0.73033
 52 O     1.45290   -0.01404   -0.73052
 53 O     0.00153    0.02716   -1.20243
 54 O     0.00085    0.00042    1.09343
 55 Pd   -0.00308    0.00870    0.26718
 56 Pd   -0.00123   -0.05280    0.54892
 57 O    -1.20169    0.01426    0.06574
 58 O     1.20081    0.01404    0.06555
 59 O    -0.00165    0.00850   -0.45259
 60 O    -0.00035    0.12616   -0.16466
 61 Pd    0.00556   -0.00526   -0.17845
 62 Pd   -0.00256   -0.01474    0.00102
 63 O     0.02501    0.00188    0.01576
 64 O    -0.03098    0.00461    0.00112
 65 O    -0.00472    0.02561   -0.04667
 66 O     0.00169    0.02369   -0.01829
 67 Pd   -0.00959   -0.02253   -0.09844
 68 Pd    0.00512   -0.01549    0.05279
 69 O    -0.13789   -0.28771    0.49861
 70 O     0.15385   -0.32057    0.49658
 71 O     0.00118   -0.00361    0.02742
 72 N     0.22476   -0.93435    0.59267
 73 N    -0.03408    0.24505   -0.18548
 74 O    -0.15815    0.74142   -0.40112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.548312    2.685938   25.534186    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334601    3.605397   24.920186    ( 0.0000,  0.0000,  0.0000)
  74 O      3.107215    4.570883   24.282101    ( 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  04:58:39  -3.36   +inf  -347.608579    4      1      
iter:   2  05:04:05  -2.52  -2.41  -354.094312    37     1      
iter:   3  05:09:28  -2.89  -1.69  -347.650560    4      1      
iter:   4  05:14:50  -3.35  -2.33  -347.421538    4      1      
iter:   5  05:20:14  -4.24  -3.05  -347.414889    3      1      
iter:   6  05:25:40  -4.49  -3.06  -347.405186    3      1      
iter:   7  05:31:03  -4.77  -3.44  -347.402770    3      1      
iter:   8  05:36:26  -4.73  -3.50  -347.400797    3      1      
iter:   9  05:41:53  -4.89  -3.98  -347.399816    3      1      
iter:  10  05:47:15  -5.09  -3.80  -347.399630    3      1      
iter:  11  05:52:38  -5.27  -4.08  -347.399216    3      1      
iter:  12  05:58:00  -5.59  -3.93  -347.399404    3      1      
iter:  13  06:03:25  -5.89  -3.89  -347.399762    2      1      
iter:  14  06:08:49  -6.03  -3.73  -347.399285    3      1      
iter:  15  06:14:09  -6.29  -4.23  -347.399185    3      1      
iter:  16  06:19:34  -6.33  -4.34  -347.399242    3      1      
iter:  17  06:24:59  -6.62  -4.30  -347.399070    3      1      
iter:  18  06:30:23  -6.82  -4.40  -347.399143    3      1      
iter:  19  06:35:46  -6.86  -4.26  -347.399206    3      1      
iter:  20  06:41:11  -6.95  -4.26  -347.399086    3      1      
iter:  21  06:46:31  -6.83  -4.46  -347.399057    2      1      
iter:  22  06:51:47  -7.04  -4.46  -347.399078    2      1      
iter:  23  06:57:04  -7.26  -4.77  -347.399007    2      1      
iter:  24  07:02:20  -7.69  -4.75  -347.399071    2      1      

Converged after 24 iterations.

Dipole moment: (-55.062319, -36.512771, 0.083391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +42.616311
Potential:     -249.410028
External:        +0.000000
XC:            -161.462450
Entropy (-ST):   -2.085599
Local:          +21.899896
--------------------------
Free energy:   -348.441871
Extrapolated:  -347.399071

Fermi level: -6.78775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83546    0.13712
  0   343     -6.82217    0.13005
  0   344     -6.80147    0.11873
  0   345     -6.78448    0.10930

  1   342     -6.78259    0.21650
  1   343     -6.76949    0.20199
  1   344     -6.75506    0.18622
  1   345     -6.74486    0.17528



Forces in eV/Ang:
  0 O    -0.00012   -0.02052    0.89939
  1 Pd   -0.00064   -0.00754   -0.14621
  2 Pd   -0.00020    0.03894    0.33969
  3 O    -1.44385    0.00063   -0.73044
  4 O     1.44408    0.00055   -0.73073
  5 O     0.00045   -0.03348   -1.18842
  6 O     0.00039   -0.00013    1.08483
  7 Pd   -0.00496    0.01457    0.28436
  8 Pd   -0.00331    0.08285    0.64654
  9 O    -1.18105    0.00489    0.06786
 10 O     1.18082    0.00560    0.06950
 11 O     0.00015   -0.00038   -0.44533
 12 O     0.00211   -0.17470   -0.10085
 13 Pd    0.00008    0.10688   -0.20226
 14 Pd   -0.00036   -0.00671   -0.00164
 15 O    -0.01902    0.01185    0.01431
 16 O     0.01888    0.01151    0.00819
 17 O    -0.00179    0.05826   -0.48167
 18 O     0.00052    0.00109   -0.00646
 19 Pd    0.00105   -0.01272    0.06128
 20 Pd    0.00490   -0.29616   -0.19883
 21 O    -0.16949    0.24551    0.16467
 22 O     0.15668    0.24717    0.16051
 23 O     0.00444    0.01511    0.05628
 24 O     0.00047    0.00225    0.87675
 25 Pd   -0.00045   -0.03289   -0.14927
 26 Pd    0.00014   -0.00045    0.34452
 27 O    -1.44995    0.01381   -0.73110
 28 O     1.45015    0.01378   -0.73121
 29 O     0.00032    0.00211   -1.17153
 30 O     0.00013    0.00060    1.13489
 31 Pd   -0.00057   -0.02585    0.27856
 32 Pd   -0.00166   -0.01697    0.49198
 33 O    -1.19203   -0.01879    0.06117
 34 O     1.19128   -0.01943    0.05877
 35 O     0.00346   -0.00044   -0.49500
 36 O    -0.00030    0.05312    0.19741
 37 Pd    0.00950   -0.07558   -0.09137
 38 Pd    0.00037    0.02926    0.02098
 39 O     0.01795   -0.00164    0.02878
 40 O    -0.01771   -0.00614    0.01313
 41 O    -0.00774   -0.14151   -0.01061
 42 O    -0.00631    0.00855    0.03455
 43 Pd   -0.01009   -0.01430   -0.23140
 44 Pd   -0.00217    0.25090   -1.46117
 45 O    -0.11281    0.05685    0.66210
 46 O     0.08875    0.04389    0.60725
 47 O    -0.01472    0.01326    0.06537
 48 O    -0.00026    0.01754    0.89263
 49 Pd   -0.00067    0.04224   -0.14617
 50 Pd   -0.00029   -0.03850    0.33789
 51 O    -1.45249   -0.01435   -0.73054
 52 O     1.45280   -0.01427   -0.73073
 53 O     0.00154    0.02714   -1.20274
 54 O     0.00085    0.00035    1.09449
 55 Pd   -0.00308    0.00840    0.26754
 56 Pd   -0.00123   -0.05289    0.54922
 57 O    -1.20166    0.01396    0.06565
 58 O     1.20079    0.01374    0.06547
 59 O    -0.00167    0.00844   -0.45248
 60 O    -0.00034    0.12614   -0.16465
 61 Pd    0.00555   -0.00584   -0.17777
 62 Pd   -0.00253   -0.01482    0.00172
 63 O     0.02511    0.00164    0.01587
 64 O    -0.03107    0.00438    0.00122
 65 O    -0.00476    0.02550   -0.04549
 66 O     0.00180    0.02370   -0.01851
 67 Pd   -0.00947   -0.02223   -0.09874
 68 Pd    0.00508   -0.01516    0.05258
 69 O    -0.13806   -0.28818    0.49849
 70 O     0.15405   -0.32105    0.49641
 71 O     0.00118   -0.00366    0.02642
 72 N     0.30911   -1.28169    0.80591
 73 N     0.00256    0.04485   -0.01578
 74 O    -0.28003    1.27790   -0.77271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.545321    2.691349   25.531730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334370    3.605605   24.916278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.109479    4.564057   24.285380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:23:40  -3.19   +inf  -347.568679    4      1      
iter:   2  07:29:06  -2.59  -2.43  -352.686408    37     1      
iter:   3  07:34:30  -2.91  -1.74  -347.678556    4      1      
iter:   4  07:39:54  -3.37  -2.30  -347.402200    4      1      
iter:   5  07:45:19  -4.22  -2.98  -347.392438    3      1      
iter:   6  07:50:44  -4.48  -3.03  -347.381336    3      1      
iter:   7  07:56:09  -4.71  -3.38  -347.377863    3      1      
iter:   8  08:01:32  -4.48  -3.41  -347.374386    3      1      
iter:   9  08:06:54  -4.78  -3.80  -347.373003    3      1      
iter:  10  08:12:19  -4.82  -3.70  -347.372877    3      1      
iter:  11  08:17:44  -5.06  -3.87  -347.372133    3      1      
iter:  12  08:23:07  -5.41  -3.88  -347.372416    3      1      
iter:  13  08:28:32  -5.60  -3.80  -347.372733    3      1      
iter:  14  08:33:59  -5.75  -3.59  -347.372092    3      1      
iter:  15  08:39:22  -6.15  -4.14  -347.371909    3      1      
iter:  16  08:44:44  -6.08  -4.21  -347.372037    3      1      
iter:  17  08:50:09  -6.38  -4.21  -347.371781    3      1      
iter:  18  08:55:35  -6.52  -4.39  -347.371848    3      1      
iter:  19  09:00:58  -6.83  -4.28  -347.371881    2      1      
iter:  20  09:06:22  -6.91  -4.14  -347.371781    3      1      
iter:  21  09:11:46  -6.96  -4.57  -347.371762    2      1      
iter:  22  09:17:06  -7.45  -4.59  -347.371813    2      1      

Converged after 22 iterations.

Dipole moment: (-55.064122, -36.503228, 0.070378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +44.331595
Potential:     -250.724363
External:        +0.000000
XC:            -161.845302
Entropy (-ST):   -2.085561
Local:          +21.909038
--------------------------
Free energy:   -348.414593
Extrapolated:  -347.371813

Fermi level: -6.79891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84663    0.13713
  0   343     -6.83342    0.13009
  0   344     -6.81280    0.11882
  0   345     -6.79578    0.10937

  1   342     -6.79382    0.21657
  1   343     -6.78072    0.20207
  1   344     -6.76612    0.18612
  1   345     -6.75587    0.17513



Forces in eV/Ang:
  0 O    -0.00012   -0.02041    0.89978
  1 Pd   -0.00064   -0.00730   -0.14673
  2 Pd   -0.00020    0.03918    0.33953
  3 O    -1.44411    0.00078   -0.73038
  4 O     1.44434    0.00071   -0.73067
  5 O     0.00046   -0.03342   -1.18801
  6 O     0.00039    0.00011    1.08160
  7 Pd   -0.00496    0.01478    0.28321
  8 Pd   -0.00331    0.08311    0.64559
  9 O    -1.18110    0.00510    0.06765
 10 O     1.18086    0.00581    0.06929
 11 O     0.00016   -0.00012   -0.44561
 12 O     0.00207   -0.17508   -0.10092
 13 Pd    0.00014    0.10706   -0.20304
 14 Pd   -0.00036   -0.00657   -0.00207
 15 O    -0.01906    0.01198    0.01406
 16 O     0.01888    0.01164    0.00793
 17 O    -0.00163    0.05869   -0.48286
 18 O     0.00053    0.00111   -0.00557
 19 Pd    0.00102   -0.01225    0.06257
 20 Pd    0.00497   -0.29813   -0.20032
 21 O    -0.16893    0.24556    0.16550
 22 O     0.15606    0.24718    0.16135
 23 O     0.00459    0.01539    0.05378
 24 O     0.00047    0.00216    0.87716
 25 Pd   -0.00045   -0.03285   -0.14968
 26 Pd    0.00014   -0.00065    0.34437
 27 O    -1.45027    0.01384   -0.73088
 28 O     1.45047    0.01382   -0.73098
 29 O     0.00032    0.00208   -1.17106
 30 O     0.00013    0.00040    1.13154
 31 Pd   -0.00058   -0.02581    0.27736
 32 Pd   -0.00166   -0.01723    0.49093
 33 O    -1.19207   -0.01875    0.06097
 34 O     1.19131   -0.01939    0.05857
 35 O     0.00344   -0.00066   -0.49527
 36 O    -0.00036    0.05322    0.19761
 37 Pd    0.00952   -0.07540   -0.09268
 38 Pd    0.00038    0.02916    0.02063
 39 O     0.01792   -0.00156    0.02841
 40 O    -0.01770   -0.00606    0.01271
 41 O    -0.00774   -0.14189   -0.01472
 42 O    -0.00616    0.00851    0.03531
 43 Pd   -0.01017   -0.01524   -0.23213
 44 Pd   -0.00232    0.25390   -1.46808
 45 O    -0.11259    0.05680    0.66461
 46 O     0.08863    0.04378    0.60980
 47 O    -0.01486    0.01309    0.06382
 48 O    -0.00026    0.01752    0.89289
 49 Pd   -0.00067    0.04196   -0.14668
 50 Pd   -0.00029   -0.03854    0.33768
 51 O    -1.45276   -0.01455   -0.73045
 52 O     1.45307   -0.01447   -0.73064
 53 O     0.00154    0.02712   -1.20230
 54 O     0.00085    0.00032    1.09166
 55 Pd   -0.00307    0.00816    0.26640
 56 Pd   -0.00123   -0.05289    0.54831
 57 O    -1.20168    0.01370    0.06545
 58 O     1.20081    0.01348    0.06527
 59 O    -0.00165    0.00841   -0.45280
 60 O    -0.00037    0.12651   -0.16484
 61 Pd    0.00559   -0.00626   -0.17878
 62 Pd   -0.00256   -0.01487    0.00146
 63 O     0.02505    0.00142    0.01569
 64 O    -0.03103    0.00416    0.00105
 65 O    -0.00461    0.02535   -0.04594
 66 O     0.00156    0.02367   -0.01771
 67 Pd   -0.00941   -0.02191   -0.09860
 68 Pd    0.00502   -0.01453    0.05318
 69 O    -0.13749   -0.28847    0.49933
 70 O     0.15347   -0.32122    0.49712
 71 O     0.00117   -0.00383    0.02494
 72 N     0.42593   -1.75265    1.08817
 73 N     0.05387   -0.22772    0.18754
 74 O    -0.43914    1.98886   -1.26461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.542394    2.695832   25.529765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334383    3.604440   24.912504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.111307    4.559418   24.286976    ( 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  09:53:26  -3.39   +inf  -347.589325    4      1      
iter:   2  09:58:53  -2.41  -2.37  -356.391169    36     1      
iter:   3  10:04:19  -2.84  -1.63  -347.596788    4      1      
iter:   4  10:09:41  -3.26  -2.36  -347.364841    4      1      
iter:   5  10:15:05  -4.21  -3.09  -347.361101    3      1      
iter:   6  10:20:28  -4.46  -3.05  -347.350790    2      1      
iter:   7  10:25:53  -4.74  -3.41  -347.348737    3      1      
iter:   8  10:31:18  -4.83  -3.47  -347.346707    3      1      
iter:   9  10:36:40  -4.77  -3.89  -347.345484    3      1      
iter:  10  10:42:05  -4.99  -3.91  -347.345260    3      1      
iter:  11  10:47:30  -5.38  -4.14  -347.345247    3      1      
iter:  12  10:52:54  -6.05  -4.18  -347.345329    2      1      
iter:  13  10:58:17  -6.00  -3.86  -347.345214    3      1      
iter:  14  11:03:41  -6.19  -4.26  -347.345168    3      1      
iter:  15  11:09:06  -6.46  -4.25  -347.344930    3      1      
iter:  16  11:14:29  -6.62  -4.13  -347.345091    2      1      
iter:  17  11:19:51  -7.00  -4.47  -347.345018    2      1      
iter:  18  11:25:14  -7.08  -4.62  -347.344965    2      1      
iter:  19  11:30:40  -7.08  -4.60  -347.345002    2      1      
iter:  20  11:36:03  -7.39  -4.62  -347.344965    2      1      
iter:  21  11:41:21  -7.58  -4.75  -347.344936    2      1      

Converged after 21 iterations.

Dipole moment: (-55.064814, -36.499106, 0.065555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +45.681076
Potential:     -251.755420
External:        +0.000000
XC:            -162.134062
Entropy (-ST):   -2.085672
Local:          +21.906305
--------------------------
Free energy:   -348.387773
Extrapolated:  -347.344936

Fermi level: -6.80245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85020    0.13714
  0   343     -6.83688    0.13005
  0   344     -6.81617    0.11872
  0   345     -6.79917    0.10929

  1   342     -6.79730    0.21650
  1   343     -6.78411    0.20190
  1   344     -6.76982    0.18628
  1   345     -6.75967    0.17540



Forces in eV/Ang:
  0 O    -0.00012   -0.02049    0.89953
  1 Pd   -0.00064   -0.00748   -0.14597
  2 Pd   -0.00020    0.03902    0.33991
  3 O    -1.44367    0.00066   -0.73014
  4 O     1.44389    0.00059   -0.73044
  5 O     0.00045   -0.03342   -1.18812
  6 O     0.00039   -0.00003    1.08573
  7 Pd   -0.00496    0.01465    0.28494
  8 Pd   -0.00330    0.08296    0.64712
  9 O    -1.18106    0.00497    0.06813
 10 O     1.18082    0.00568    0.06977
 11 O     0.00016   -0.00027   -0.44514
 12 O     0.00212   -0.17498   -0.10061
 13 Pd    0.00006    0.10701   -0.20254
 14 Pd   -0.00035   -0.00651   -0.00181
 15 O    -0.01907    0.01198    0.01419
 16 O     0.01891    0.01164    0.00810
 17 O    -0.00181    0.05872   -0.48176
 18 O     0.00052    0.00106   -0.00603
 19 Pd    0.00101   -0.01235    0.06166
 20 Pd    0.00503   -0.29855   -0.19891
 21 O    -0.16936    0.24547    0.16426
 22 O     0.15652    0.24711    0.16015
 23 O     0.00462    0.01572    0.05390
 24 O     0.00047    0.00223    0.87690
 25 Pd   -0.00045   -0.03287   -0.14897
 26 Pd    0.00014   -0.00050    0.34473
 27 O    -1.44978    0.01384   -0.73074
 28 O     1.44999    0.01381   -0.73084
 29 O     0.00031    0.00209   -1.17113
 30 O     0.00012    0.00052    1.13575
 31 Pd   -0.00057   -0.02581    0.27918
 32 Pd   -0.00165   -0.01709    0.49244
 33 O    -1.19205   -0.01875    0.06148
 34 O     1.19130   -0.01939    0.05909
 35 O     0.00344   -0.00054   -0.49484
 36 O    -0.00026    0.05308    0.19798
 37 Pd    0.00947   -0.07520   -0.09198
 38 Pd    0.00037    0.02915    0.02092
 39 O     0.01794   -0.00161    0.02857
 40 O    -0.01769   -0.00613    0.01290
 41 O    -0.00770   -0.14194   -0.01330
 42 O    -0.00614    0.00864    0.03479
 43 Pd   -0.01014   -0.01565   -0.23287
 44 Pd   -0.00250    0.25423   -1.46439
 45 O    -0.11306    0.05681    0.66472
 46 O     0.08906    0.04381    0.61009
 47 O    -0.01478    0.01282    0.06506
 48 O    -0.00026    0.01753    0.89275
 49 Pd   -0.00067    0.04217   -0.14590
 50 Pd   -0.00029   -0.03853    0.33807
 51 O    -1.45231   -0.01441   -0.73022
 52 O     1.45262   -0.01434   -0.73041
 53 O     0.00153    0.02711   -1.20251
 54 O     0.00085    0.00033    1.09545
 55 Pd   -0.00308    0.00828    0.26813
 56 Pd   -0.00123   -0.05288    0.54978
 57 O    -1.20167    0.01384    0.06595
 58 O     1.20080    0.01362    0.06576
 59 O    -0.00163    0.00843   -0.45229
 60 O    -0.00032    0.12653   -0.16450
 61 Pd    0.00555   -0.00640   -0.17814
 62 Pd   -0.00254   -0.01492    0.00164
 63 O     0.02509    0.00148    0.01578
 64 O    -0.03106    0.00424    0.00115
 65 O    -0.00476    0.02534   -0.04520
 66 O     0.00154    0.02366   -0.01817
 67 Pd   -0.00932   -0.02138   -0.09959
 68 Pd    0.00501   -0.01445    0.05338
 69 O    -0.13794   -0.28857    0.49820
 70 O     0.15391   -0.32132    0.49600
 71 O     0.00116   -0.00395    0.02472
 72 N     0.53635   -2.22281    1.39629
 73 N     0.04997   -0.22888    0.22655
 74 O    -0.53685    2.45216   -1.59395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.539324    2.696800   25.530648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.333566    3.604991   24.906533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.113121    4.555688   24.286049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:11:42  -3.55   +inf  -347.355504    3      1      
iter:   2  12:17:07  -3.55  -2.90  -347.911821    4      1      
iter:   3  12:22:30  -3.80  -2.17  -347.366370    3      1      
iter:   4  12:27:52  -4.23  -2.77  -347.333294    3      1      
iter:   5  12:33:15  -4.81  -3.66  -347.330166    3      1      
iter:   6  12:38:39  -4.71  -3.70  -347.329746    3      1      
iter:   7  12:44:06  -5.36  -3.70  -347.330203    3      1      
iter:   8  12:49:30  -5.70  -4.06  -347.329667    2      1      
iter:   9  12:54:53  -6.05  -4.16  -347.329673    2      1      
iter:  10  13:00:19  -5.54  -4.08  -347.329897    3      1      
iter:  11  13:05:45  -5.91  -4.10  -347.329385    3      1      
iter:  12  13:11:08  -5.71  -4.15  -347.329629    2      1      
iter:  13  13:16:34  -6.32  -3.95  -347.329585    2      1      
iter:  14  13:22:01  -6.88  -4.66  -347.329557    2      1      
iter:  15  13:27:24  -7.07  -4.62  -347.329555    2      1      
iter:  16  13:32:47  -7.11  -4.71  -347.329531    2      1      
iter:  17  13:38:11  -7.25  -4.87  -347.329483    2      1      
iter:  18  13:43:29  -7.90  -4.89  -347.329529    2      1      

Converged after 18 iterations.

Dipole moment: (-55.066445, -36.492003, 0.057424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +46.092646
Potential:     -252.070275
External:        +0.000000
XC:            -162.216445
Entropy (-ST):   -2.085573
Local:          +21.907331
--------------------------
Free energy:   -348.372316
Extrapolated:  -347.329529

Fermi level: -6.80960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85726    0.13710
  0   343     -6.84404    0.13006
  0   344     -6.82333    0.11873
  0   345     -6.80633    0.10929

  1   342     -6.80449    0.21654
  1   343     -6.79135    0.20200
  1   344     -6.77692    0.18623
  1   345     -6.76666    0.17523



Forces in eV/Ang:
  0 O    -0.00012   -0.02048    0.90051
  1 Pd   -0.00064   -0.00746   -0.14611
  2 Pd   -0.00020    0.03897    0.33976
  3 O    -1.44369    0.00069   -0.72992
  4 O     1.44391    0.00061   -0.73021
  5 O     0.00045   -0.03343   -1.18860
  6 O     0.00039   -0.00009    1.08446
  7 Pd   -0.00497    0.01465    0.28408
  8 Pd   -0.00331    0.08285    0.64638
  9 O    -1.18100    0.00496    0.06770
 10 O     1.18077    0.00567    0.06934
 11 O     0.00015   -0.00037   -0.44526
 12 O     0.00210   -0.17508   -0.10103
 13 Pd    0.00004    0.10684   -0.20173
 14 Pd   -0.00035   -0.00657   -0.00112
 15 O    -0.01898    0.01189    0.01440
 16 O     0.01885    0.01156    0.00827
 17 O    -0.00180    0.05884   -0.48055
 18 O     0.00053    0.00123   -0.00619
 19 Pd    0.00101   -0.01268    0.05964
 20 Pd    0.00528   -0.29998   -0.20046
 21 O    -0.16957    0.24518    0.16130
 22 O     0.15674    0.24690    0.15721
 23 O     0.00475    0.01555    0.05213
 24 O     0.00047    0.00222    0.87784
 25 Pd   -0.00045   -0.03296   -0.14913
 26 Pd    0.00014   -0.00052    0.34458
 27 O    -1.44979    0.01376   -0.73056
 28 O     1.45000    0.01374   -0.73067
 29 O     0.00032    0.00208   -1.17161
 30 O     0.00013    0.00052    1.13461
 31 Pd   -0.00057   -0.02586    0.27828
 32 Pd   -0.00165   -0.01707    0.49152
 33 O    -1.19198   -0.01880    0.06107
 34 O     1.19122   -0.01944    0.05867
 35 O     0.00346   -0.00053   -0.49497
 36 O    -0.00030    0.05303    0.19761
 37 Pd    0.00949   -0.07472   -0.09037
 38 Pd    0.00035    0.02919    0.02169
 39 O     0.01796   -0.00166    0.02896
 40 O    -0.01773   -0.00617    0.01332
 41 O    -0.00768   -0.14215   -0.01295
 42 O    -0.00631    0.00863    0.03435
 43 Pd   -0.01038   -0.01667   -0.23608
 44 Pd   -0.00289    0.25617   -1.46496
 45 O    -0.11275    0.05743    0.66086
 46 O     0.08869    0.04443    0.60654
 47 O    -0.01433    0.01348    0.06580
 48 O    -0.00026    0.01754    0.89372
 49 Pd   -0.00067    0.04223   -0.14607
 50 Pd   -0.00029   -0.03847    0.33796
 51 O    -1.45232   -0.01437   -0.73003
 52 O     1.45264   -0.01429   -0.73022
 53 O     0.00154    0.02713   -1.20291
 54 O     0.00085    0.00040    1.09421
 55 Pd   -0.00308    0.00834    0.26727
 56 Pd   -0.00122   -0.05277    0.54901
 57 O    -1.20161    0.01390    0.06553
 58 O     1.20074    0.01368    0.06534
 59 O    -0.00168    0.00853   -0.45243
 60 O    -0.00035    0.12670   -0.16480
 61 Pd    0.00555   -0.00680   -0.17695
 62 Pd   -0.00252   -0.01491    0.00230
 63 O     0.02514    0.00162    0.01598
 64 O    -0.03111    0.00435    0.00133
 65 O    -0.00477    0.02534   -0.04464
 66 O     0.00177    0.02342   -0.01828
 67 Pd   -0.00913   -0.02019   -0.10176
 68 Pd    0.00501   -0.01380    0.05097
 69 O    -0.13790   -0.28880    0.49658
 70 O     0.15385   -0.32163    0.49444
 71 O     0.00118   -0.00446    0.02336
 72 N     0.46042   -1.93461    1.19522
 73 N     0.22880   -0.98542    0.80919
 74 O    -0.64230    2.95548   -1.95564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.535818    2.699123   25.530653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.333663    3.602178   24.903042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.114472    4.554374   24.283354    ( 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  14:34:14  -3.78   +inf  -347.333504    3      1      
iter:   2  14:39:40  -3.85  -3.08  -347.668448    3      1      
iter:   3  14:45:03  -4.15  -2.27  -347.326699    3      1      
iter:   4  14:50:26  -4.72  -3.20  -347.324738    3      1      
iter:   5  14:55:50  -5.24  -3.96  -347.323769    3      1      
iter:   6  15:01:15  -5.22  -3.83  -347.323607    3      1      
iter:   7  15:06:37  -5.58  -3.83  -347.323592    3      1      
iter:   8  15:11:59  -5.83  -3.93  -347.323567    3      1      
iter:   9  15:17:25  -6.20  -3.70  -347.323376    2      1      
iter:  10  15:22:50  -6.13  -4.19  -347.323573    3      1      
iter:  11  15:28:13  -6.61  -4.25  -347.323269    2      1      
iter:  12  15:33:36  -6.46  -4.34  -347.323333    3      1      
iter:  13  15:39:01  -6.50  -4.52  -347.323312    2      1      
iter:  14  15:44:26  -6.97  -4.79  -347.323304    2      1      
iter:  15  15:49:48  -7.12  -4.80  -347.323291    2      1      
iter:  16  15:55:08  -7.33  -5.01  -347.323293    2      1      
iter:  17  16:00:25  -8.11  -4.90  -347.323296    2      1      

Converged after 17 iterations.

Dipole moment: (-55.065820, -36.493412, 0.057771) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +46.488431
Potential:     -252.375511
External:        +0.000000
XC:            -162.295286
Entropy (-ST):   -2.085553
Local:          +21.901846
--------------------------
Free energy:   -348.366072
Extrapolated:  -347.323296

Fermi level: -6.80921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85689    0.13711
  0   343     -6.84365    0.13006
  0   344     -6.82293    0.11872
  0   345     -6.80596    0.10931

  1   342     -6.80405    0.21649
  1   343     -6.79094    0.20198
  1   344     -6.77653    0.18624
  1   345     -6.76629    0.17526



Forces in eV/Ang:
  0 O    -0.00012   -0.02046    0.90053
  1 Pd   -0.00064   -0.00747   -0.14591
  2 Pd   -0.00020    0.03905    0.34003
  3 O    -1.44372    0.00068   -0.72987
  4 O     1.44395    0.00061   -0.73017
  5 O     0.00045   -0.03342   -1.18838
  6 O     0.00039   -0.00001    1.08471
  7 Pd   -0.00497    0.01465    0.28422
  8 Pd   -0.00331    0.08298    0.64648
  9 O    -1.18104    0.00496    0.06790
 10 O     1.18081    0.00567    0.06953
 11 O     0.00015   -0.00028   -0.44525
 12 O     0.00211   -0.17475   -0.10097
 13 Pd    0.00004    0.10692   -0.20182
 14 Pd   -0.00036   -0.00648   -0.00134
 15 O    -0.01899    0.01188    0.01434
 16 O     0.01887    0.01155    0.00821
 17 O    -0.00181    0.05897   -0.48143
 18 O     0.00052    0.00125   -0.00631
 19 Pd    0.00102   -0.01275    0.05951
 20 Pd    0.00513   -0.30011   -0.20252
 21 O    -0.16945    0.24533    0.16176
 22 O     0.15664    0.24700    0.15761
 23 O     0.00465    0.01531    0.05215
 24 O     0.00047    0.00222    0.87791
 25 Pd   -0.00045   -0.03287   -0.14894
 26 Pd    0.00014   -0.00052    0.34486
 27 O    -1.44984    0.01383   -0.73048
 28 O     1.45005    0.01381   -0.73058
 29 O     0.00032    0.00208   -1.17146
 30 O     0.00013    0.00052    1.13473
 31 Pd   -0.00057   -0.02579    0.27840
 32 Pd   -0.00165   -0.01707    0.49181
 33 O    -1.19202   -0.01875    0.06124
 34 O     1.19126   -0.01939    0.05884
 35 O     0.00346   -0.00052   -0.49493
 36 O    -0.00029    0.05307    0.19729
 37 Pd    0.00951   -0.07523   -0.09059
 38 Pd    0.00035    0.02916    0.02144
 39 O     0.01793   -0.00161    0.02887
 40 O    -0.01770   -0.00611    0.01322
 41 O    -0.00774   -0.14207   -0.01138
 42 O    -0.00628    0.00853    0.03431
 43 Pd   -0.01022   -0.01633   -0.23659
 44 Pd   -0.00271    0.25464   -1.46337
 45 O    -0.11253    0.05688    0.66042
 46 O     0.08850    0.04398    0.60608
 47 O    -0.01439    0.01332    0.06522
 48 O    -0.00026    0.01752    0.89375
 49 Pd   -0.00067    0.04215   -0.14587
 50 Pd   -0.00029   -0.03854    0.33822
 51 O    -1.45236   -0.01444   -0.72996
 52 O     1.45268   -0.01436   -0.73015
 53 O     0.00154    0.02713   -1.20274
 54 O     0.00085    0.00031    1.09443
 55 Pd   -0.00308    0.00827    0.26740
 56 Pd   -0.00123   -0.05293    0.54914
 57 O    -1.20165    0.01385    0.06570
 58 O     1.20078    0.01362    0.06551
 59 O    -0.00167    0.00843   -0.45240
 60 O    -0.00034    0.12628   -0.16483
 61 Pd    0.00555   -0.00627   -0.17720
 62 Pd   -0.00252   -0.01497    0.00205
 63 O     0.02511    0.00158    0.01591
 64 O    -0.03107    0.00431    0.00126
 65 O    -0.00478    0.02533   -0.04491
 66 O     0.00176    0.02352   -0.01829
 67 Pd   -0.00919   -0.02023   -0.10216
 68 Pd    0.00500   -0.01419    0.05043
 69 O    -0.13788   -0.28829    0.49595
 70 O     0.15383   -0.32115    0.49379
 71 O     0.00117   -0.00411    0.02326
 72 N     0.51127   -2.22888    1.39567
 73 N     0.14230   -0.66340    0.66948
 74 O    -0.62366    2.91460   -1.97320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.532000    2.699963   25.531915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.333096    3.601065   24.898630    ( 0.0000,  0.0000,  0.0000)
  74 O      3.116090    4.552331   24.279744    ( 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  16:45:01  -3.76   +inf  -347.344087    3      1      
iter:   2  16:50:27  -3.36  -2.83  -348.675789    3      1      
iter:   3  16:55:49  -3.72  -1.99  -347.320706    3      1      
iter:   4  17:01:11  -4.42  -3.40  -347.320362    3      1      
iter:   5  17:06:35  -5.01  -3.91  -347.319149    3      1      
iter:   6  17:11:58  -5.37  -4.00  -347.318797    3      1      
iter:   7  17:17:24  -5.67  -4.42  -347.318839    2      1      
iter:   8  17:22:46  -6.21  -4.20  -347.318840    2      1      
iter:   9  17:28:06  -6.72  -4.59  -347.318826    2      1      
iter:  10  17:33:30  -6.66  -4.70  -347.318896    2      1      
iter:  11  17:38:55  -6.45  -4.63  -347.318733    2      1      
iter:  12  17:44:18  -6.67  -4.58  -347.318816    2      1      
iter:  13  17:49:42  -7.26  -5.04  -347.318803    2      1      
iter:  14  17:55:03  -7.78  -4.97  -347.318793    2      1      

Converged after 14 iterations.

Dipole moment: (-55.065920, -36.492662, 0.057425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +46.542548
Potential:     -252.416431
External:        +0.000000
XC:            -162.305820
Entropy (-ST):   -2.085552
Local:          +21.903686
--------------------------
Free energy:   -348.361569
Extrapolated:  -347.318793

Fermi level: -6.80955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85724    0.13711
  0   343     -6.84400    0.13006
  0   344     -6.82327    0.11872
  0   345     -6.80630    0.10931

  1   342     -6.80437    0.21647
  1   343     -6.79126    0.20196
  1   344     -6.77689    0.18625
  1   345     -6.76666    0.17529



Forces in eV/Ang:
  0 O    -0.00012   -0.02046    0.90059
  1 Pd   -0.00064   -0.00750   -0.14568
  2 Pd   -0.00020    0.03901    0.34006
  3 O    -1.44352    0.00066   -0.72972
  4 O     1.44375    0.00059   -0.73002
  5 O     0.00045   -0.03344   -1.18866
  6 O     0.00039   -0.00006    1.08474
  7 Pd   -0.00497    0.01460    0.28389
  8 Pd   -0.00331    0.08294    0.64620
  9 O    -1.18098    0.00492    0.06753
 10 O     1.18075    0.00563    0.06917
 11 O     0.00015   -0.00035   -0.44577
 12 O     0.00211   -0.17473   -0.10157
 13 Pd    0.00003    0.10687   -0.20227
 14 Pd   -0.00036   -0.00655   -0.00174
 15 O    -0.01897    0.01182    0.01418
 16 O     0.01885    0.01149    0.00806
 17 O    -0.00177    0.05911   -0.48174
 18 O     0.00052    0.00124   -0.00679
 19 Pd    0.00098   -0.01304    0.05858
 20 Pd    0.00534   -0.30140   -0.20329
 21 O    -0.16956    0.24528    0.16072
 22 O     0.15677    0.24692    0.15651
 23 O     0.00450    0.01522    0.05274
 24 O     0.00047    0.00223    0.87798
 25 Pd   -0.00045   -0.03288   -0.14870
 26 Pd    0.00014   -0.00050    0.34489
 27 O    -1.44963    0.01381   -0.73035
 28 O     1.44984    0.01379   -0.73045
 29 O     0.00032    0.00210   -1.17176
 30 O     0.00013    0.00056    1.13477
 31 Pd   -0.00057   -0.02584    0.27806
 32 Pd   -0.00165   -0.01702    0.49158
 33 O    -1.19195   -0.01879    0.06089
 34 O     1.19120   -0.01942    0.05849
 35 O     0.00346   -0.00048   -0.49547
 36 O    -0.00029    0.05307    0.19666
 37 Pd    0.00952   -0.07533   -0.09088
 38 Pd    0.00035    0.02921    0.02112
 39 O     0.01802   -0.00166    0.02870
 40 O    -0.01780   -0.00616    0.01306
 41 O    -0.00772   -0.14214   -0.01143
 42 O    -0.00627    0.00858    0.03376
 43 Pd   -0.01032   -0.01637   -0.23836
 44 Pd   -0.00305    0.25630   -1.46628
 45 O    -0.11233    0.05688    0.65843
 46 O     0.08829    0.04414    0.60422
 47 O    -0.01399    0.01387    0.06614
 48 O    -0.00026    0.01750    0.89383
 49 Pd   -0.00067    0.04219   -0.14564
 50 Pd   -0.00029   -0.03852    0.33825
 51 O    -1.45216   -0.01439   -0.72982
 52 O     1.45248   -0.01431   -0.73001
 53 O     0.00154    0.02713   -1.20302
 54 O     0.00085    0.00032    1.09445
 55 Pd   -0.00308    0.00836    0.26706
 56 Pd   -0.00122   -0.05293    0.54890
 57 O    -1.20159    0.01392    0.06534
 58 O     1.20071    0.01370    0.06515
 59 O    -0.00168    0.00846   -0.45292
 60 O    -0.00035    0.12624   -0.16540
 61 Pd    0.00554   -0.00609   -0.17764
 62 Pd   -0.00251   -0.01495    0.00160
 63 O     0.02516    0.00169    0.01573
 64 O    -0.03111    0.00441    0.00107
 65 O    -0.00475    0.02535   -0.04517
 66 O     0.00179    0.02344   -0.01874
 67 Pd   -0.00905   -0.01992   -0.10272
 68 Pd    0.00499   -0.01416    0.05022
 69 O    -0.13799   -0.28825    0.49549
 70 O     0.15385   -0.32129    0.49364
 71 O     0.00120   -0.00446    0.02369
 72 N     0.49300   -2.11699    1.31574
 73 N     0.16519   -0.83101    0.90698
 74 O    -0.64329    3.04077   -2.08835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.527736    2.700722   25.533397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.332410    3.598745   24.895923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.117520    4.551669   24.273641    ( 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  19:17:05  -3.65   +inf  -347.381789    3      1      
iter:   2  19:22:31  -3.04  -2.67  -350.137874    3      1      
iter:   3  19:27:54  -3.43  -1.84  -347.334988    3      1      
iter:   4  19:33:15  -4.09  -3.10  -347.329644    3      1      
iter:   5  19:38:38  -4.71  -3.62  -347.327052    3      1      
iter:   6  19:44:01  -5.14  -3.74  -347.326479    3      1      
iter:   7  19:49:28  -5.36  -3.93  -347.326300    2      1      
iter:   8  19:54:50  -5.84  -4.09  -347.326358    2      1      
iter:   9  20:00:11  -6.19  -4.19  -347.326283    2      1      
iter:  10  20:05:34  -6.40  -4.31  -347.326309    3      1      
iter:  11  20:11:00  -6.14  -4.34  -347.326079    2      1      
iter:  12  20:16:24  -6.85  -4.37  -347.326321    2      1      
iter:  13  20:21:46  -6.49  -4.20  -347.326165    3      1      
iter:  14  20:27:08  -6.97  -4.48  -347.326118    2      1      
iter:  15  20:32:29  -7.01  -4.73  -347.326133    2      1      
iter:  16  20:37:45  -7.55  -4.82  -347.326153    2      1      

Converged after 16 iterations.

Dipole moment: (-55.065074, -36.496075, 0.062589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +46.290794
Potential:     -252.217015
External:        +0.000000
XC:            -162.252857
Entropy (-ST):   -2.085525
Local:          +21.895688
--------------------------
Free energy:   -348.368916
Extrapolated:  -347.326153

Fermi level: -6.80584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85359    0.13714
  0   343     -6.84040    0.13012
  0   344     -6.81973    0.11882
  0   345     -6.80276    0.10940

  1   342     -6.80064    0.21645
  1   343     -6.78758    0.20199
  1   344     -6.77308    0.18614
  1   345     -6.76285    0.17518



Forces in eV/Ang:
  0 O    -0.00012   -0.02040    0.89993
  1 Pd   -0.00064   -0.00730   -0.14618
  2 Pd   -0.00020    0.03916    0.33975
  3 O    -1.44373    0.00080   -0.72978
  4 O     1.44395    0.00072   -0.73007
  5 O     0.00046   -0.03343   -1.18818
  6 O     0.00039    0.00010    1.08247
  7 Pd   -0.00497    0.01482    0.28276
  8 Pd   -0.00331    0.08324    0.64526
  9 O    -1.18091    0.00512    0.06743
 10 O     1.18068    0.00584    0.06907
 11 O     0.00015   -0.00013   -0.44570
 12 O     0.00209   -0.17453   -0.10147
 13 Pd    0.00008    0.10721   -0.20287
 14 Pd   -0.00036   -0.00635   -0.00239
 15 O    -0.01899    0.01198    0.01424
 16 O     0.01884    0.01166    0.00810
 17 O    -0.00153    0.05911   -0.48458
 18 O     0.00050    0.00136   -0.00660
 19 Pd    0.00097   -0.01301    0.05947
 20 Pd    0.00515   -0.30003   -0.19872
 21 O    -0.16879    0.24553    0.16280
 22 O     0.15595    0.24704    0.15847
 23 O     0.00443    0.01546    0.05615
 24 O     0.00047    0.00215    0.87731
 25 Pd   -0.00045   -0.03290   -0.14910
 26 Pd    0.00014   -0.00067    0.34456
 27 O    -1.44989    0.01378   -0.73033
 28 O     1.45010    0.01376   -0.73043
 29 O     0.00032    0.00208   -1.17135
 30 O     0.00013    0.00038    1.13253
 31 Pd   -0.00057   -0.02583    0.27696
 32 Pd   -0.00166   -0.01729    0.49074
 33 O    -1.19193   -0.01879    0.06074
 34 O     1.19117   -0.01943    0.05834
 35 O     0.00344   -0.00069   -0.49528
 36 O    -0.00032    0.05312    0.19631
 37 Pd    0.00955   -0.07582   -0.09143
 38 Pd    0.00038    0.02899    0.02045
 39 O     0.01794   -0.00164    0.02836
 40 O    -0.01773   -0.00614    0.01270
 41 O    -0.00775   -0.14182   -0.01224
 42 O    -0.00613    0.00840    0.03399
 43 Pd   -0.01020   -0.01591   -0.23545
 44 Pd   -0.00253    0.25236   -1.45806
 45 O    -0.11145    0.05607    0.65794
 46 O     0.08763    0.04343    0.60319
 47 O    -0.01408    0.01325    0.06942
 48 O    -0.00026    0.01753    0.89307
 49 Pd   -0.00067    0.04201   -0.14615
 50 Pd   -0.00029   -0.03850    0.33786
 51 O    -1.45236   -0.01450   -0.72988
 52 O     1.45268   -0.01442   -0.73007
 53 O     0.00155    0.02714   -1.20249
 54 O     0.00085    0.00035    1.09261
 55 Pd   -0.00308    0.00815    0.26596
 56 Pd   -0.00123   -0.05297    0.54804
 57 O    -1.20151    0.01372    0.06521
 58 O     1.20064    0.01349    0.06502
 59 O    -0.00166    0.00845   -0.45292
 60 O    -0.00040    0.12590   -0.16529
 61 Pd    0.00556   -0.00583   -0.17828
 62 Pd   -0.00257   -0.01493    0.00102
 63 O     0.02510    0.00152    0.01577
 64 O    -0.03108    0.00423    0.00111
 65 O    -0.00453    0.02534   -0.04717
 66 O     0.00162    0.02345   -0.01854
 67 Pd   -0.00925   -0.02013   -0.10165
 68 Pd    0.00501   -0.01442    0.05240
 69 O    -0.13721   -0.28743    0.49661
 70 O     0.15306   -0.32039    0.49455
 71 O     0.00120   -0.00418    0.02609
 72 N     0.49686   -2.18812    1.35765
 73 N     0.06552   -0.54714    0.73938
 74 O    -0.58706    2.81052   -2.00519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.523358    2.700515   25.535548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.331009    3.597632   24.892510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.119123    4.550387   24.266634    ( 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  21:44:08  -3.59   +inf  -347.337501    3      1      
iter:   2  21:49:31  -4.15  -3.23  -347.377412    3      1      
iter:   3  21:54:56  -4.46  -2.78  -347.356450    3      1      
iter:   4  22:00:18  -4.87  -2.89  -347.335735    3      1      
iter:   5  22:05:42  -5.47  -3.83  -347.335623    3      1      
iter:   6  22:11:05  -5.53  -3.84  -347.335338    3      1      
iter:   7  22:16:30  -5.42  -3.92  -347.335146    3      1      
iter:   8  22:21:54  -5.48  -4.02  -347.334704    3      1      
iter:   9  22:27:16  -5.93  -4.05  -347.334837    3      1      
iter:  10  22:32:37  -6.71  -4.38  -347.334779    2      1      
iter:  11  22:38:02  -6.87  -4.46  -347.334769    3      1      
iter:  12  22:43:25  -6.99  -4.73  -347.334755    2      1      
iter:  13  22:48:50  -7.20  -4.64  -347.334724    2      1      
iter:  14  22:54:11  -7.68  -4.60  -347.334753    2      1      

Converged after 14 iterations.

Dipole moment: (-55.064572, -36.497954, 0.067542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +45.853354
Potential:     -251.878102
External:        +0.000000
XC:            -162.160937
Entropy (-ST):   -2.085508
Local:          +21.893685
--------------------------
Free energy:   -348.377506
Extrapolated:  -347.334753

Fermi level: -6.80131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84904    0.13713
  0   343     -6.83577    0.13007
  0   344     -6.81505    0.11873
  0   345     -6.79811    0.10933

  1   342     -6.79605    0.21639
  1   343     -6.78302    0.20196
  1   344     -6.76864    0.18624
  1   345     -6.75842    0.17528



Forces in eV/Ang:
  0 O    -0.00012   -0.02047    0.89999
  1 Pd   -0.00064   -0.00735   -0.14574
  2 Pd   -0.00020    0.03911    0.34055
  3 O    -1.44374    0.00074   -0.72957
  4 O     1.44396    0.00066   -0.72986
  5 O     0.00046   -0.03352   -1.18834
  6 O     0.00039    0.00000    1.08449
  7 Pd   -0.00497    0.01477    0.28418
  8 Pd   -0.00331    0.08320    0.64633
  9 O    -1.18098    0.00504    0.06779
 10 O     1.18075    0.00575    0.06943
 11 O     0.00015   -0.00023   -0.44518
 12 O     0.00209   -0.17411   -0.10107
 13 Pd    0.00005    0.10727   -0.20188
 14 Pd   -0.00035   -0.00634   -0.00191
 15 O    -0.01901    0.01194    0.01434
 16 O     0.01888    0.01161    0.00822
 17 O    -0.00177    0.05882   -0.48140
 18 O     0.00052    0.00120   -0.00698
 19 Pd    0.00105   -0.01322    0.05909
 20 Pd    0.00514   -0.29944   -0.19808
 21 O    -0.16954    0.24546    0.16104
 22 O     0.15674    0.24707    0.15681
 23 O     0.00445    0.01573    0.05711
 24 O     0.00047    0.00221    0.87736
 25 Pd   -0.00045   -0.03291   -0.14871
 26 Pd    0.00014   -0.00061    0.34536
 27 O    -1.44990    0.01380   -0.73012
 28 O     1.45011    0.01378   -0.73023
 29 O     0.00032    0.00213   -1.17156
 30 O     0.00014    0.00047    1.13458
 31 Pd   -0.00057   -0.02585    0.27839
 32 Pd   -0.00165   -0.01723    0.49189
 33 O    -1.19203   -0.01881    0.06107
 34 O     1.19128   -0.01944    0.05867
 35 O     0.00346   -0.00062   -0.49481
 36 O    -0.00030    0.05301    0.19650
 37 Pd    0.00954   -0.07617   -0.09026
 38 Pd    0.00035    0.02897    0.02091
 39 O     0.01781   -0.00168    0.02882
 40 O    -0.01758   -0.00618    0.01317
 41 O    -0.00768   -0.14139   -0.00594
 42 O    -0.00629    0.00859    0.03368
 43 Pd   -0.01028   -0.01545   -0.23537
 44 Pd   -0.00244    0.25096   -1.45775
 45 O    -0.11229    0.05608    0.65801
 46 O     0.08828    0.04338    0.60380
 47 O    -0.01379    0.01329    0.06991
 48 O    -0.00026    0.01754    0.89314
 49 Pd   -0.00067    0.04207   -0.14572
 50 Pd   -0.00029   -0.03851    0.33864
 51 O    -1.45237   -0.01446   -0.72968
 52 O     1.45268   -0.01438   -0.72987
 53 O     0.00154    0.02717   -1.20264
 54 O     0.00085    0.00035    1.09451
 55 Pd   -0.00308    0.00822    0.26737
 56 Pd   -0.00123   -0.05301    0.54903
 57 O    -1.20160    0.01382    0.06554
 58 O     1.20073    0.01360    0.06535
 59 O    -0.00169    0.00847   -0.45236
 60 O    -0.00036    0.12551   -0.16489
 61 Pd    0.00554   -0.00548   -0.17720
 62 Pd   -0.00254   -0.01494    0.00140
 63 O     0.02509    0.00161    0.01586
 64 O    -0.03106    0.00433    0.00120
 65 O    -0.00465    0.02539   -0.04496
 66 O     0.00185    0.02344   -0.01895
 67 Pd   -0.00924   -0.02035   -0.10173
 68 Pd    0.00502   -0.01454    0.05164
 69 O    -0.13798   -0.28754    0.49522
 70 O     0.15385   -0.32060    0.49343
 71 O     0.00120   -0.00434    0.02644
 72 N     0.42633   -1.98460    1.20763
 73 N     0.05634   -0.66240    0.76704
 74 O    -0.57509    2.72114   -1.96870

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.518800    2.700895   25.537036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.329535    3.595796   24.889132    ( 0.0000,  0.0000,  0.0000)
  74 O      3.120571    4.549114   24.259611    ( 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  00:39:27  -3.59   +inf  -347.387988    3      1      
iter:   2  00:44:56  -3.11  -2.71  -349.718918    3      1      
iter:   3  00:50:20  -3.49  -1.88  -347.346359    3      1      
iter:   4  00:55:44  -4.20  -3.30  -347.343914    3      1      
iter:   5  01:01:06  -4.78  -3.74  -347.342240    3      1      
iter:   6  01:06:33  -5.26  -3.79  -347.341966    3      1      
iter:   7  01:11:57  -5.53  -3.96  -347.341635    3      1      
iter:   8  01:17:19  -5.97  -4.27  -347.341628    3      1      
iter:   9  01:22:41  -6.03  -4.19  -347.341547    3      1      
iter:  10  01:28:06  -6.21  -4.30  -347.341530    2      1      
iter:  11  01:33:31  -6.46  -4.47  -347.341316    2      1      
iter:  12  01:38:57  -6.89  -4.35  -347.341563    2      1      
iter:  13  01:44:21  -6.67  -4.34  -347.341468    3      1      
iter:  14  01:49:47  -6.80  -4.43  -347.341430    2      1      
iter:  15  01:55:09  -7.01  -4.77  -347.341428    2      1      
iter:  16  02:00:26  -7.52  -4.74  -347.341437    2      1      

Converged after 16 iterations.

Dipole moment: (-55.064286, -36.499552, 0.067229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +45.539302
Potential:     -251.638007
External:        +0.000000
XC:            -162.095601
Entropy (-ST):   -2.085504
Local:          +21.895620
--------------------------
Free energy:   -348.384189
Extrapolated:  -347.341437

Fermi level: -6.80212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84991    0.13717
  0   343     -6.83674    0.13015
  0   344     -6.81608    0.11885
  0   345     -6.79913    0.10945

  1   342     -6.79684    0.21635
  1   343     -6.78382    0.20194
  1   344     -6.76935    0.18613
  1   345     -6.75916    0.17521



Forces in eV/Ang:
  0 O    -0.00012   -0.02040    0.89965
  1 Pd   -0.00064   -0.00732   -0.14614
  2 Pd   -0.00020    0.03914    0.33984
  3 O    -1.44384    0.00078   -0.72978
  4 O     1.44407    0.00070   -0.73007
  5 O     0.00046   -0.03345   -1.18797
  6 O     0.00039    0.00010    1.08191
  7 Pd   -0.00496    0.01479    0.28252
  8 Pd   -0.00331    0.08329    0.64517
  9 O    -1.18099    0.00509    0.06741
 10 O     1.18077    0.00580    0.06905
 11 O     0.00016   -0.00015   -0.44595
 12 O     0.00209   -0.17429   -0.10165
 13 Pd    0.00010    0.10730   -0.20345
 14 Pd   -0.00035   -0.00642   -0.00320
 15 O    -0.01898    0.01192    0.01405
 16 O     0.01882    0.01161    0.00790
 17 O    -0.00139    0.05896   -0.48675
 18 O     0.00050    0.00140   -0.00649
 19 Pd    0.00099   -0.01321    0.05960
 20 Pd    0.00513   -0.29971   -0.19648
 21 O    -0.16834    0.24560    0.16398
 22 O     0.15548    0.24704    0.15957
 23 O     0.00432    0.01565    0.05848
 24 O     0.00048    0.00215    0.87704
 25 Pd   -0.00046   -0.03288   -0.14908
 26 Pd    0.00014   -0.00064    0.34465
 27 O    -1.45000    0.01379   -0.73034
 28 O     1.45021    0.01376   -0.73045
 29 O     0.00032    0.00207   -1.17123
 30 O     0.00013    0.00039    1.13196
 31 Pd   -0.00057   -0.02583    0.27670
 32 Pd   -0.00166   -0.01726    0.49090
 33 O    -1.19201   -0.01880    0.06070
 34 O     1.19125   -0.01943    0.05830
 35 O     0.00343   -0.00066   -0.49550
 36 O    -0.00033    0.05324    0.19571
 37 Pd    0.00959   -0.07673   -0.09209
 38 Pd    0.00039    0.02904    0.01961
 39 O     0.01797   -0.00166    0.02791
 40 O    -0.01778   -0.00615    0.01225
 41 O    -0.00777   -0.14120   -0.01088
 42 O    -0.00607    0.00833    0.03410
 43 Pd   -0.01026   -0.01517   -0.23424
 44 Pd   -0.00223    0.24951   -1.45777
 45 O    -0.11062    0.05515    0.65710
 46 O     0.08688    0.04264    0.60221
 47 O    -0.01381    0.01325    0.07083
 48 O    -0.00026    0.01754    0.89281
 49 Pd   -0.00067    0.04200   -0.14612
 50 Pd   -0.00029   -0.03851    0.33794
 51 O    -1.45247   -0.01449   -0.72989
 52 O     1.45278   -0.01441   -0.73008
 53 O     0.00154    0.02717   -1.20231
 54 O     0.00085    0.00034    1.09198
 55 Pd   -0.00308    0.00818    0.26573
 56 Pd   -0.00123   -0.05306    0.54792
 57 O    -1.20159    0.01375    0.06514
 58 O     1.20072    0.01353    0.06495
 59 O    -0.00164    0.00844   -0.45315
 60 O    -0.00041    0.12543   -0.16550
 61 Pd    0.00557   -0.00485   -0.17899
 62 Pd   -0.00259   -0.01492    0.00019
 63 O     0.02509    0.00160    0.01555
 64 O    -0.03107    0.00430    0.00088
 65 O    -0.00442    0.02543   -0.04838
 66 O     0.00155    0.02340   -0.01837
 67 Pd   -0.00934   -0.02043   -0.10124
 68 Pd    0.00502   -0.01464    0.05351
 69 O    -0.13663   -0.28646    0.49756
 70 O     0.15242   -0.31948    0.49561
 71 O     0.00123   -0.00424    0.02765
 72 N     0.41135   -1.90065    1.16938
 73 N     0.03198   -0.56060    0.70374
 74 O    -0.54035    2.56857   -1.80308

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.513885    2.701082   25.538982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.327790    3.593895   24.885347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.122016    4.547622   24.252382    ( 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  02:56:09  -3.54   +inf  -347.378753    3      1      
iter:   2  03:01:37  -3.26  -2.78  -348.936766    3      1      
iter:   3  03:07:00  -3.66  -1.96  -347.353108    3      1      
iter:   4  03:12:23  -4.31  -3.22  -347.350343    3      1      
iter:   5  03:17:47  -4.87  -3.80  -347.348932    3      1      
iter:   6  03:23:12  -5.28  -3.95  -347.348821    3      1      
iter:   7  03:28:35  -5.46  -4.02  -347.348620    3      1      
iter:   8  03:33:57  -5.58  -3.94  -347.348352    3      1      
iter:   9  03:39:20  -5.91  -4.32  -347.348298    3      1      
iter:  10  03:44:45  -6.62  -4.59  -347.348305    2      1      
iter:  11  03:50:10  -6.62  -4.23  -347.348321    3      1      
iter:  12  03:55:35  -6.45  -4.48  -347.348189    2      1      
iter:  13  04:00:59  -7.33  -4.64  -347.348258    2      1      
iter:  14  04:06:26  -7.27  -4.79  -347.348204    2      1      
iter:  15  04:11:51  -7.33  -4.63  -347.348205    2      1      
iter:  16  04:17:12  -7.52  -4.79  -347.348186    2      1      

Converged after 16 iterations.

Dipole moment: (-55.063722, -36.501728, 0.069023) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +45.229626
Potential:     -251.407170
External:        +0.000000
XC:            -162.024562
Entropy (-ST):   -2.085475
Local:          +21.896657
--------------------------
Free energy:   -348.390924
Extrapolated:  -347.348186

Fermi level: -6.79986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84756    0.13712
  0   343     -6.83433    0.13007
  0   344     -6.81353    0.11870
  0   345     -6.79663    0.10932

  1   342     -6.79447    0.21624
  1   343     -6.78151    0.20189
  1   344     -6.76726    0.18632
  1   345     -6.75706    0.17538



Forces in eV/Ang:
  0 O    -0.00012   -0.02071    0.90000
  1 Pd   -0.00064   -0.00791   -0.14500
  2 Pd   -0.00020    0.03861    0.34058
  3 O    -1.44367    0.00037   -0.72934
  4 O     1.44390    0.00030   -0.72964
  5 O     0.00045   -0.03358   -1.18794
  6 O     0.00039   -0.00054    1.08628
  7 Pd   -0.00497    0.01419    0.28490
  8 Pd   -0.00331    0.08257    0.64689
  9 O    -1.18102    0.00455    0.06814
 10 O     1.18079    0.00526    0.06978
 11 O     0.00015   -0.00085   -0.44469
 12 O     0.00213   -0.17429   -0.10042
 13 Pd    0.00002    0.10681   -0.20077
 14 Pd   -0.00035   -0.00680   -0.00115
 15 O    -0.01883    0.01154    0.01457
 16 O     0.01872    0.01120    0.00846
 17 O    -0.00177    0.05858   -0.48239
 18 O     0.00052    0.00130   -0.00694
 19 Pd    0.00111   -0.01397    0.05797
 20 Pd    0.00517   -0.29920   -0.19922
 21 O    -0.16918    0.24512    0.16090
 22 O     0.15637    0.24669    0.15659
 23 O     0.00435    0.01550    0.05706
 24 O     0.00047    0.00239    0.87734
 25 Pd   -0.00046   -0.03298   -0.14824
 26 Pd    0.00014   -0.00017    0.34534
 27 O    -1.44967    0.01373   -0.73024
 28 O     1.44988    0.01370   -0.73034
 29 O     0.00032    0.00214   -1.17118
 30 O     0.00013    0.00093    1.13660
 31 Pd   -0.00057   -0.02590    0.27921
 32 Pd   -0.00165   -0.01654    0.49279
 33 O    -1.19195   -0.01889    0.06139
 34 O     1.19119   -0.01953    0.05899
 35 O     0.00346   -0.00008   -0.49427
 36 O    -0.00027    0.05348    0.19684
 37 Pd    0.00958   -0.07741   -0.08903
 38 Pd    0.00035    0.02940    0.02162
 39 O     0.01804   -0.00174    0.02906
 40 O    -0.01782   -0.00625    0.01343
 41 O    -0.00776   -0.14066   -0.00291
 42 O    -0.00626    0.00851    0.03372
 43 Pd   -0.01041   -0.01462   -0.23597
 44 Pd   -0.00211    0.24807   -1.46083
 45 O    -0.11176    0.05508    0.65649
 46 O     0.08782    0.04248    0.60240
 47 O    -0.01356    0.01347    0.06867
 48 O    -0.00026    0.01759    0.89347
 49 Pd   -0.00067    0.04267   -0.14504
 50 Pd   -0.00029   -0.03844    0.33903
 51 O    -1.45228   -0.01402   -0.72950
 52 O     1.45259   -0.01394   -0.72969
 53 O     0.00153    0.02722   -1.20240
 54 O     0.00085    0.00043    1.09524
 55 Pd   -0.00308    0.00884    0.26814
 56 Pd   -0.00123   -0.05303    0.54957
 57 O    -1.20163    0.01439    0.06587
 58 O     1.20076    0.01417    0.06568
 59 O    -0.00167    0.00853   -0.45192
 60 O    -0.00033    0.12514   -0.16422
 61 Pd    0.00552   -0.00355   -0.17619
 62 Pd   -0.00253   -0.01490    0.00210
 63 O     0.02528    0.00207    0.01613
 64 O    -0.03123    0.00480    0.00148
 65 O    -0.00486    0.02551   -0.04444
 66 O     0.00180    0.02333   -0.01853
 67 Pd   -0.00929   -0.02011   -0.10277
 68 Pd    0.00502   -0.01523    0.05085
 69 O    -0.13754   -0.28607    0.49440
 70 O     0.15339   -0.31917    0.49268
 71 O     0.00120   -0.00419    0.02585
 72 N     0.36228   -1.78312    1.09490
 73 N     0.03733   -0.54783    0.67166
 74 O    -0.48765    2.40480   -1.72337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.508747    2.701411   25.540889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.326207    3.591632   24.881634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.123613    4.545904   24.244999    ( 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  05:18:22  -3.51   +inf  -347.435707    3      1      
iter:   2  05:23:48  -2.87  -2.59  -351.322786    4      1      
iter:   3  05:29:11  -3.28  -1.78  -347.377782    4      1      
iter:   4  05:34:35  -3.83  -2.88  -347.359010    3      1      
iter:   5  05:40:00  -4.56  -3.54  -347.355833    3      1      
iter:   6  05:45:25  -5.03  -3.71  -347.355272    3      1      
iter:   7  05:50:50  -5.38  -3.82  -347.354867    3      1      
iter:   8  05:56:13  -5.77  -4.24  -347.354829    3      1      
iter:   9  06:01:39  -5.75  -4.12  -347.354642    3      1      
iter:  10  06:07:05  -5.96  -4.18  -347.354581    3      1      
iter:  11  06:12:28  -6.16  -4.47  -347.354414    2      1      
iter:  12  06:17:52  -6.87  -4.35  -347.354571    2      1      
iter:  13  06:23:17  -6.79  -4.21  -347.354547    3      1      
iter:  14  06:28:41  -6.74  -4.49  -347.354454    2      1      
iter:  15  06:34:02  -7.05  -4.73  -347.354466    2      1      
iter:  16  06:39:19  -7.47  -4.71  -347.354468    2      1      

Converged after 16 iterations.

Dipole moment: (-55.063337, -36.503646, 0.072123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +44.862763
Potential:     -251.116619
External:        +0.000000
XC:            -161.952363
Entropy (-ST):   -2.085441
Local:          +21.894472
--------------------------
Free energy:   -348.397189
Extrapolated:  -347.354468

Fermi level: -6.79793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84572    0.13717
  0   343     -6.83251    0.13013
  0   344     -6.81180    0.11880
  0   345     -6.79489    0.10942

  1   342     -6.79254    0.21623
  1   343     -6.77961    0.20192
  1   344     -6.76521    0.18618
  1   345     -6.75502    0.17527



Forces in eV/Ang:
  0 O    -0.00012   -0.02040    0.89926
  1 Pd   -0.00064   -0.00727   -0.14619
  2 Pd   -0.00020    0.03919    0.33955
  3 O    -1.44354    0.00083   -0.72991
  4 O     1.44377    0.00075   -0.73020
  5 O     0.00046   -0.03345   -1.18817
  6 O     0.00039    0.00017    1.08314
  7 Pd   -0.00496    0.01489    0.28290
  8 Pd   -0.00331    0.08346    0.64518
  9 O    -1.18093    0.00518    0.06752
 10 O     1.18070    0.00589    0.06916
 11 O     0.00015   -0.00009   -0.44566
 12 O     0.00210   -0.17377   -0.10150
 13 Pd    0.00008    0.10755   -0.20251
 14 Pd   -0.00035   -0.00629   -0.00277
 15 O    -0.01892    0.01199    0.01421
 16 O     0.01877    0.01167    0.00806
 17 O    -0.00155    0.05893   -0.48614
 18 O     0.00050    0.00142   -0.00664
 19 Pd    0.00105   -0.01336    0.05946
 20 Pd    0.00515   -0.29896   -0.19669
 21 O    -0.16845    0.24572    0.16425
 22 O     0.15560    0.24714    0.15979
 23 O     0.00419    0.01577    0.05981
 24 O     0.00048    0.00214    0.87664
 25 Pd   -0.00046   -0.03288   -0.14914
 26 Pd    0.00014   -0.00070    0.34434
 27 O    -1.44967    0.01377   -0.73048
 28 O     1.44988    0.01374   -0.73058
 29 O     0.00032    0.00204   -1.17150
 30 O     0.00014    0.00031    1.13328
 31 Pd   -0.00057   -0.02583    0.27704
 32 Pd   -0.00166   -0.01734    0.49122
 33 O    -1.19195   -0.01883    0.06076
 34 O     1.19120   -0.01946    0.05836
 35 O     0.00344   -0.00074   -0.49518
 36 O    -0.00030    0.05314    0.19545
 37 Pd    0.00960   -0.07787   -0.09097
 38 Pd    0.00038    0.02887    0.02001
 39 O     0.01799   -0.00170    0.02812
 40 O    -0.01779   -0.00619    0.01247
 41 O    -0.00777   -0.14073   -0.00538
 42 O    -0.00612    0.00834    0.03401
 43 Pd   -0.01039   -0.01423   -0.23401
 44 Pd   -0.00183    0.24604   -1.45966
 45 O    -0.11058    0.05431    0.65595
 46 O     0.08684    0.04189    0.60119
 47 O    -0.01355    0.01321    0.07095
 48 O    -0.00026    0.01756    0.89241
 49 Pd   -0.00067    0.04195   -0.14621
 50 Pd   -0.00029   -0.03850    0.33760
 51 O    -1.45215   -0.01452   -0.73003
 52 O     1.45247   -0.01444   -0.73022
 53 O     0.00154    0.02720   -1.20249
 54 O     0.00085    0.00036    1.09328
 55 Pd   -0.00308    0.00809    0.26611
 56 Pd   -0.00123   -0.05319    0.54801
 57 O    -1.20154    0.01368    0.06522
 58 O     1.20067    0.01346    0.06503
 59 O    -0.00165    0.00845   -0.45283
 60 O    -0.00039    0.12488   -0.16528
 61 Pd    0.00556   -0.00379   -0.17809
 62 Pd   -0.00258   -0.01491    0.00056
 63 O     0.02514    0.00158    0.01570
 64 O    -0.03112    0.00428    0.00104
 65 O    -0.00453    0.02553   -0.04766
 66 O     0.00161    0.02334   -0.01846
 67 Pd   -0.00943   -0.02091   -0.10120
 68 Pd    0.00505   -0.01521    0.05351
 69 O    -0.13660   -0.28558    0.49746
 70 O     0.15239   -0.31869    0.49566
 71 O     0.00123   -0.00418    0.02843
 72 N     0.34621   -1.70827    1.05376
 73 N     0.05111   -0.45834    0.63905
 74 O    -0.42146    2.22108   -1.66867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.503117    2.697075   25.546283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.324024    3.587567   24.878296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.124332    4.548736   24.231015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:52  -2.90   +inf  -347.606672    4      1      
iter:   2  07:51:17  -2.58  -2.42  -353.953476    3      1      
iter:   3  07:56:42  -2.97  -1.69  -347.450730    4      1      
iter:   4  08:02:06  -3.76  -2.75  -347.415454    3      1      
iter:   5  08:07:31  -4.07  -2.95  -347.405969    3      1      
iter:   6  08:12:56  -4.52  -3.20  -347.399254    3      1      
iter:   7  08:18:21  -4.51  -3.22  -347.396039    3      1      
iter:   8  08:23:44  -4.72  -3.30  -347.391849    3      1      
iter:   9  08:29:06  -4.59  -3.67  -347.389380    3      1      
iter:  10  08:34:31  -4.63  -3.79  -347.388397    3      1      
iter:  11  08:39:58  -4.89  -3.98  -347.388836    3      1      
iter:  12  08:45:23  -5.30  -3.68  -347.388013    3      1      
iter:  13  08:50:46  -5.80  -4.13  -347.387867    3      1      
iter:  14  08:56:11  -6.29  -4.06  -347.388059    2      1      
iter:  15  09:01:35  -6.31  -4.00  -347.387852    3      1      
iter:  16  09:06:58  -6.33  -4.31  -347.387893    3      1      
iter:  17  09:12:23  -6.48  -4.17  -347.387792    3      1      
iter:  18  09:17:50  -6.35  -4.27  -347.387839    3      1      
iter:  19  09:23:15  -7.16  -4.43  -347.387702    2      1      
iter:  20  09:28:40  -7.10  -4.43  -347.387761    3      1      
iter:  21  09:34:06  -6.74  -4.62  -347.387714    3      1      
iter:  22  09:39:29  -7.50  -4.42  -347.387743    2      1      

Converged after 22 iterations.

Dipole moment: (-55.061045, -36.514376, 0.086188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +43.106713
Potential:     -249.799170
External:        +0.000000
XC:            -161.540984
Entropy (-ST):   -2.085290
Local:          +21.888342
--------------------------
Free energy:   -348.430388
Extrapolated:  -347.387743

Fermi level: -6.78591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83370    0.13717
  0   343     -6.82043    0.13010
  0   344     -6.79968    0.11875
  0   345     -6.78282    0.10940

  1   342     -6.78042    0.21612
  1   343     -6.76763    0.20196
  1   344     -6.75323    0.18623
  1   345     -6.74301    0.17527



Forces in eV/Ang:
  0 O    -0.00012   -0.02039    0.90148
  1 Pd   -0.00064   -0.00737   -0.14479
  2 Pd   -0.00020    0.03929    0.34127
  3 O    -1.44424    0.00077   -0.72873
  4 O     1.44447    0.00070   -0.72902
  5 O     0.00046   -0.03353   -1.18829
  6 O     0.00040    0.00026    1.08179
  7 Pd   -0.00496    0.01476    0.28379
  8 Pd   -0.00332    0.08374    0.64564
  9 O    -1.18113    0.00505    0.06794
 10 O     1.18091    0.00576    0.06958
 11 O     0.00014    0.00002   -0.44545
 12 O     0.00206   -0.17313   -0.10059
 13 Pd    0.00009    0.10772   -0.20065
 14 Pd   -0.00034   -0.00615   -0.00146
 15 O    -0.01870    0.01192    0.01469
 16 O     0.01857    0.01157    0.00855
 17 O    -0.00171    0.05884   -0.48325
 18 O     0.00055    0.00130   -0.00694
 19 Pd    0.00119   -0.01436    0.05344
 20 Pd    0.00493   -0.29722   -0.20224
 21 O    -0.16898    0.24493    0.15638
 22 O     0.15625    0.24659    0.15213
 23 O     0.00423    0.01406    0.05619
 24 O     0.00047    0.00218    0.87899
 25 Pd   -0.00046   -0.03266   -0.14772
 26 Pd    0.00014   -0.00062    0.34612
 27 O    -1.45043    0.01395   -0.72923
 28 O     1.45064    0.01392   -0.72933
 29 O     0.00030    0.00206   -1.17178
 30 O     0.00014    0.00041    1.13161
 31 Pd   -0.00058   -0.02564    0.27792
 32 Pd   -0.00166   -0.01722    0.49187
 33 O    -1.19221   -0.01862    0.06114
 34 O     1.19145   -0.01926    0.05873
 35 O     0.00346   -0.00063   -0.49504
 36 O    -0.00034    0.05313    0.19572
 37 Pd    0.00966   -0.07870   -0.08867
 38 Pd    0.00035    0.02886    0.02125
 39 O     0.01807   -0.00159    0.02937
 40 O    -0.01786   -0.00608    0.01370
 41 O    -0.00777   -0.14003    0.00422
 42 O    -0.00632    0.00850    0.03384
 43 Pd   -0.01020   -0.01249   -0.23952
 44 Pd   -0.00173    0.24040   -1.45644
 45 O    -0.11149    0.05372    0.65084
 46 O     0.08741    0.04116    0.59792
 47 O    -0.01302    0.01444    0.06502
 48 O    -0.00026    0.01753    0.89466
 49 Pd   -0.00067    0.04182   -0.14473
 50 Pd   -0.00029   -0.03870    0.33936
 51 O    -1.45291   -0.01463   -0.72875
 52 O     1.45323   -0.01455   -0.72894
 53 O     0.00153    0.02725   -1.20269
 54 O     0.00086    0.00015    1.09175
 55 Pd   -0.00308    0.00802    0.26698
 56 Pd   -0.00124   -0.05359    0.54841
 57 O    -1.20181    0.01360    0.06558
 58 O     1.20093    0.01338    0.06538
 59 O    -0.00169    0.00822   -0.45261
 60 O    -0.00034    0.12412   -0.16463
 61 Pd    0.00556   -0.00292   -0.17598
 62 Pd   -0.00256   -0.01506    0.00160
 63 O     0.02533    0.00155    0.01624
 64 O    -0.03130    0.00427    0.00155
 65 O    -0.00445    0.02545   -0.04522
 66 O     0.00182    0.02335   -0.01854
 67 Pd   -0.00947   -0.02128   -0.10680
 68 Pd    0.00504   -0.01611    0.04570
 69 O    -0.13756   -0.28467    0.48791
 70 O     0.15350   -0.31803    0.48679
 71 O     0.00119   -0.00351    0.02421
 72 N     0.23874   -1.21428    0.65112
 73 N     0.01497   -0.13056    0.46996
 74 O    -0.22717    1.41252   -1.10745

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.497964    2.694298   25.549217    ( 0.0000,  0.0000,  0.0000)
  73 N      3.322352    3.585274   24.875485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.125840    4.548865   24.220324    ( 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  11:17:40  -3.24   +inf  -347.524768    4      1      
iter:   2  11:23:06  -2.78  -2.53  -351.912530    3      1      
iter:   3  11:28:29  -3.16  -1.75  -347.433180    3      1      
iter:   4  11:33:51  -3.89  -2.89  -347.412395    3      1      
iter:   5  11:39:14  -4.29  -3.12  -347.407027    3      1      
iter:   6  11:44:39  -4.83  -3.52  -347.404609    3      1      
iter:   7  11:50:03  -4.92  -3.45  -347.403023    3      1      
iter:   8  11:55:25  -5.20  -3.59  -347.401986    3      1      
iter:   9  12:00:47  -5.06  -3.75  -347.400912    3      1      
iter:  10  12:06:12  -5.14  -3.98  -347.400514    3      1      
iter:  11  12:11:35  -5.38  -4.20  -347.400748    3      1      
iter:  12  12:16:57  -6.00  -4.03  -347.400529    2      1      
iter:  13  12:22:20  -5.96  -3.95  -347.400473    3      1      
iter:  14  12:27:45  -6.48  -3.96  -347.400378    2      1      
iter:  15  12:33:08  -6.71  -4.39  -347.400418    2      1      
iter:  16  12:38:30  -6.77  -4.38  -347.400355    3      1      
iter:  17  12:43:53  -6.75  -4.54  -347.400460    3      1      
iter:  18  12:49:15  -7.12  -4.51  -347.400334    2      1      
iter:  19  12:54:30  -7.48  -4.66  -347.400395    2      1      

Converged after 19 iterations.

Dipole moment: (-55.060026, -36.519943, 0.097245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +41.925729
Potential:     -248.875943
External:        +0.000000
XC:            -161.291277
Entropy (-ST):   -2.085258
Local:          +21.883724
--------------------------
Free energy:   -348.443024
Extrapolated:  -347.400395

Fermi level: -6.77744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82525    0.13718
  0   343     -6.81223    0.13025
  0   344     -6.79161    0.11897
  0   345     -6.77470    0.10959

  1   342     -6.77196    0.21614
  1   343     -6.75919    0.20200
  1   344     -6.74454    0.18600
  1   345     -6.73435    0.17507



Forces in eV/Ang:
  0 O    -0.00012   -0.02057    0.90060
  1 Pd   -0.00064   -0.00709   -0.14539
  2 Pd   -0.00020    0.03890    0.34146
  3 O    -1.44461    0.00096   -0.72879
  4 O     1.44483    0.00088   -0.72908
  5 O     0.00046   -0.03354   -1.18753
  6 O     0.00039   -0.00015    1.07677
  7 Pd   -0.00495    0.01501    0.28118
  8 Pd   -0.00332    0.08321    0.64352
  9 O    -1.18106    0.00529    0.06739
 10 O     1.18083    0.00601    0.06903
 11 O     0.00016   -0.00041   -0.44621
 12 O     0.00203   -0.17371   -0.10100
 13 Pd    0.00015    0.10800   -0.20285
 14 Pd   -0.00034   -0.00668   -0.00358
 15 O    -0.01878    0.01206    0.01413
 16 O     0.01860    0.01172    0.00796
 17 O    -0.00126    0.05854   -0.49016
 18 O     0.00053    0.00138   -0.00643
 19 Pd    0.00115   -0.01413    0.05494
 20 Pd    0.00481   -0.29702   -0.19895
 21 O    -0.16746    0.24532    0.16131
 22 O     0.15456    0.24674    0.15680
 23 O     0.00410    0.01456    0.06123
 24 O     0.00048    0.00208    0.87782
 25 Pd   -0.00046   -0.03337   -0.14847
 26 Pd    0.00014   -0.00084    0.34599
 27 O    -1.45068    0.01339   -0.72948
 28 O     1.45089    0.01337   -0.72958
 29 O     0.00032    0.00200   -1.17093
 30 O     0.00014    0.00016    1.12783
 31 Pd   -0.00058   -0.02628    0.27549
 32 Pd   -0.00167   -0.01749    0.49020
 33 O    -1.19201   -0.01930    0.06051
 34 O     1.19125   -0.01994    0.05810
 35 O     0.00342   -0.00090   -0.49553
 36 O    -0.00043    0.05344    0.19499
 37 Pd    0.00971   -0.08002   -0.09148
 38 Pd    0.00042    0.02877    0.01916
 39 O     0.01810   -0.00193    0.02792
 40 O    -0.01794   -0.00641    0.01222
 41 O    -0.00783   -0.13958   -0.00280
 42 O    -0.00600    0.00822    0.03426
 43 Pd   -0.01017   -0.01228   -0.23590
 44 Pd   -0.00116    0.23793   -1.45798
 45 O    -0.10974    0.05226    0.65166
 46 O     0.08604    0.03987    0.59768
 47 O    -0.01305    0.01402    0.06937
 48 O    -0.00026    0.01780    0.89367
 49 Pd   -0.00067    0.04225   -0.14567
 50 Pd   -0.00029   -0.03806    0.33942
 51 O    -1.45309   -0.01428   -0.72912
 52 O     1.45340   -0.01420   -0.72931
 53 O     0.00154    0.02733   -1.20188
 54 O     0.00085    0.00083    1.08729
 55 Pd   -0.00308    0.00845    0.26456
 56 Pd   -0.00124   -0.05280    0.54645
 57 O    -1.20158    0.01403    0.06499
 58 O     1.20071    0.01381    0.06480
 59 O    -0.00164    0.00891   -0.45347
 60 O    -0.00042    0.12435   -0.16509
 61 Pd    0.00560   -0.00175   -0.17862
 62 Pd   -0.00265   -0.01442   -0.00032
 63 O     0.02530    0.00177    0.01572
 64 O    -0.03130    0.00446    0.00105
 65 O    -0.00413    0.02579   -0.04997
 66 O     0.00145    0.02341   -0.01797
 67 Pd   -0.00972   -0.02154   -0.10472
 68 Pd    0.00507   -0.01601    0.04836
 69 O    -0.13600   -0.28334    0.49268
 70 O     0.15182   -0.31665    0.49146
 71 O     0.00125   -0.00353    0.02806
 72 N     0.16241   -0.88185    0.41952
 73 N     0.01387   -0.07544    0.43807
 74 O    -0.13280    1.02795   -0.84139

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.492674    2.692087   25.551265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.320633    3.583389   24.873551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.127735    4.548213   24.210038    ( 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  14:48:58  -3.31   +inf  -347.598402    4      1      
iter:   2  14:54:23  -2.52  -2.40  -355.464281    3      1      
iter:   3  14:59:47  -3.00  -1.65  -347.549469    4      1      
iter:   4  15:05:08  -3.36  -2.47  -347.423806    3      1      
iter:   5  15:10:33  -3.98  -3.11  -347.412401    3      1      
iter:   6  15:15:59  -4.56  -3.51  -347.410526    3      1      
iter:   7  15:21:23  -4.94  -3.71  -347.410327    3      1      
iter:   8  15:26:44  -5.24  -3.76  -347.409230    3      1      
iter:   9  15:32:11  -5.12  -3.79  -347.411227    3      1      
iter:  10  15:37:36  -5.38  -3.33  -347.408514    3      1      
iter:  11  15:42:59  -5.80  -3.85  -347.408340    3      1      
iter:  12  15:48:23  -5.68  -4.13  -347.407887    3      1      
iter:  13  15:53:46  -6.30  -4.04  -347.408203    3      1      
iter:  14  15:59:12  -6.28  -4.23  -347.407957    3      1      
iter:  15  16:04:34  -6.27  -4.26  -347.407963    3      1      
iter:  16  16:09:56  -6.67  -4.17  -347.408009    3      1      
iter:  17  16:15:18  -6.57  -3.92  -347.407926    3      1      
iter:  18  16:20:35  -6.69  -4.35  -347.407889    2      1      
iter:  19  16:25:52  -6.58  -4.55  -347.408084    2      1      
iter:  20  16:31:08  -7.23  -4.43  -347.407906    2      1      
iter:  21  16:36:26  -7.84  -4.79  -347.407923    2      1      

Converged after 21 iterations.

Dipole moment: (-55.058955, -36.524301, 0.100735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +41.109646
Potential:     -248.255139
External:        +0.000000
XC:            -161.107044
Entropy (-ST):   -2.085224
Local:          +21.887226
--------------------------
Free energy:   -348.450535
Extrapolated:  -347.407923

Fermi level: -6.77359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82141    0.13718
  0   343     -6.80815    0.13012
  0   344     -6.78738    0.11876
  0   345     -6.77056    0.10943

  1   342     -6.76797    0.21598
  1   343     -6.75527    0.20193
  1   344     -6.74092    0.18624
  1   345     -6.73073    0.17532



Forces in eV/Ang:
  0 O    -0.00012   -0.02045    0.90072
  1 Pd   -0.00064   -0.00730   -0.14475
  2 Pd   -0.00020    0.03915    0.34124
  3 O    -1.44394    0.00077   -0.72915
  4 O     1.44416    0.00070   -0.72945
  5 O     0.00046   -0.03359   -1.18799
  6 O     0.00039    0.00009    1.08289
  7 Pd   -0.00496    0.01479    0.28343
  8 Pd   -0.00332    0.08367    0.64556
  9 O    -1.18105    0.00508    0.06782
 10 O     1.18082    0.00579    0.06947
 11 O     0.00015   -0.00015   -0.44490
 12 O     0.00209   -0.17302   -0.10056
 13 Pd    0.00005    0.10782   -0.20022
 14 Pd   -0.00033   -0.00618   -0.00138
 15 O    -0.01874    0.01194    0.01442
 16 O     0.01862    0.01159    0.00828
 17 O    -0.00165    0.05856   -0.48548
 18 O     0.00054    0.00133   -0.00665
 19 Pd    0.00125   -0.01425    0.05348
 20 Pd    0.00487   -0.29613   -0.20314
 21 O    -0.16851    0.24549    0.16031
 22 O     0.15570    0.24703    0.15588
 23 O     0.00406    0.01432    0.05869
 24 O     0.00048    0.00217    0.87811
 25 Pd   -0.00046   -0.03282   -0.14776
 26 Pd    0.00014   -0.00063    0.34604
 27 O    -1.45009    0.01378   -0.72972
 28 O     1.45030    0.01376   -0.72983
 29 O     0.00032    0.00209   -1.17152
 30 O     0.00014    0.00039    1.13308
 31 Pd   -0.00058   -0.02578    0.27767
 32 Pd   -0.00165   -0.01726    0.49226
 33 O    -1.19210   -0.01883    0.06096
 34 O     1.19134   -0.01947    0.05856
 35 O     0.00345   -0.00066   -0.49433
 36 O    -0.00031    0.05333    0.19529
 37 Pd    0.00966   -0.08058   -0.08845
 38 Pd    0.00037    0.02874    0.02117
 39 O     0.01807   -0.00171    0.02864
 40 O    -0.01785   -0.00620    0.01297
 41 O    -0.00785   -0.13918    0.00677
 42 O    -0.00622    0.00841    0.03422
 43 Pd   -0.01038   -0.01107   -0.23817
 44 Pd   -0.00073    0.23507   -1.46455
 45 O    -0.11028    0.05226    0.64905
 46 O     0.08644    0.03993    0.59547
 47 O    -0.01278    0.01432    0.06502
 48 O    -0.00026    0.01760    0.89384
 49 Pd   -0.00067    0.04191   -0.14478
 50 Pd   -0.00029   -0.03853    0.33937
 51 O    -1.45255   -0.01447   -0.72927
 52 O     1.45287   -0.01439   -0.72946
 53 O     0.00154    0.02729   -1.20231
 54 O     0.00085    0.00034    1.09299
 55 Pd   -0.00308    0.00816    0.26668
 56 Pd   -0.00124   -0.05349    0.54832
 57 O    -1.20168    0.01378    0.06541
 58 O     1.20080    0.01356    0.06522
 59 O    -0.00167    0.00842   -0.45204
 60 O    -0.00036    0.12361   -0.16453
 61 Pd    0.00555   -0.00090   -0.17601
 62 Pd   -0.00258   -0.01490    0.00175
 63 O     0.02527    0.00168    0.01595
 64 O    -0.03124    0.00439    0.00127
 65 O    -0.00446    0.02576   -0.04642
 66 O     0.00168    0.02330   -0.01812
 67 Pd   -0.00975   -0.02241   -0.10620
 68 Pd    0.00511   -0.01672    0.04691
 69 O    -0.13661   -0.28310    0.49189
 70 O     0.15247   -0.31652    0.49071
 71 O     0.00123   -0.00345    0.02609
 72 N     0.11059   -0.66264    0.27905
 73 N    -0.01095    0.03275    0.34602
 74 O    -0.07381    0.68858   -0.60034

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O                     
          O         Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.486875    2.688803   25.553405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.318437    3.581942   24.872351    ( 0.0000,  0.0000,  0.0000)
  74 O      3.129812    4.546973   24.198250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:52:31  -3.24   +inf  -347.481636    4      1      
iter:   2  17:57:55  -3.04  -2.66  -349.900549    3      1      
iter:   3  18:03:18  -3.37  -1.87  -347.446985    3      1      
iter:   4  18:08:41  -4.13  -2.88  -347.421573    3      1      
iter:   5  18:14:03  -4.53  -3.32  -347.418253    3      1      
iter:   6  18:19:25  -4.95  -3.66  -347.417064    3      1      
iter:   7  18:24:49  -4.98  -3.46  -347.415477    3      1      
iter:   8  18:30:12  -5.30  -3.68  -347.414995    3      1      
iter:   9  18:35:34  -5.16  -3.69  -347.414071    3      1      
iter:  10  18:40:57  -5.30  -3.99  -347.413870    3      1      
iter:  11  18:46:23  -5.46  -4.18  -347.413652    3      1      
iter:  12  18:51:47  -6.28  -4.26  -347.413974    2      1      
iter:  13  18:57:11  -6.01  -4.01  -347.413932    3      1      
iter:  14  19:02:35  -6.55  -3.91  -347.413662    2      1      
iter:  15  19:08:00  -6.72  -4.36  -347.413737    2      1      
iter:  16  19:13:23  -6.79  -4.55  -347.413708    2      1      
iter:  17  19:18:43  -7.01  -4.62  -347.413707    2      1      
iter:  18  19:24:05  -7.15  -4.77  -347.413745    3      1      
iter:  19  19:29:21  -7.18  -4.75  -347.413698    2      1      
iter:  20  19:34:36  -7.67  -4.60  -347.413690    2      1      

Converged after 20 iterations.

Dipole moment: (-55.058299, -36.528972, 0.106127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +40.185745
Potential:     -247.548990
External:        +0.000000
XC:            -160.896250
Entropy (-ST):   -2.085267
Local:          +21.888438
--------------------------
Free energy:   -348.456323
Extrapolated:  -347.413690

Fermi level: -6.76848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.81629    0.13718
  0   343     -6.80293    0.13006
  0   344     -6.78207    0.11865
  0   345     -6.76527    0.10933

  1   342     -6.76277    0.21587
  1   343     -6.75009    0.20184
  1   344     -6.73596    0.18639
  1   345     -6.72582    0.17552


