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

User:   hao@node051.cluster
Date:   Sun Jan 16 17:51:09 2022
Arch:   x86_64
Pid:    8526
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: 98.96 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.038019    2.191650   25.497732    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278785    2.087155   24.426308    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164111    4.796263   23.020044    ( 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  17:56:04  +0.96   +inf  -613.288201    4      1      
iter:   2  17:59:49  -0.01  -0.94  -524.943025    38     1      
iter:   3  18:03:32  +0.79  -1.01  -1076.099627    39     1      
iter:   4  18:07:19  -0.01  -0.83  -461.261432    38     1      
iter:   5  18:11:07  -0.08  -1.15  -379.644530    36     1      
iter:   6  18:14:55  -0.68  -1.25  -382.434582    37     1      
iter:   7  18:18:36  -1.20  -1.26  -372.985240    34     1      
iter:   8  18:22:24  -1.17  -1.30  -380.242528    38     1      
iter:   9  18:26:11  -1.47  -1.31  -355.172157    4      1      
iter:  10  18:29:53  -2.02  -1.42  -353.465234    5      1      
iter:  11  18:33:41  -2.23  -1.44  -353.481393    3      1      
iter:  12  18:37:28  -2.58  -1.45  -352.804340    4      1      
iter:  13  18:41:16  -2.04  -1.45  -351.056832    4      1      
iter:  14  18:45:03  -2.07  -1.50  -352.376854    3      1      
iter:  15  18:48:45  -2.14  -1.50  -348.943097    4      1      
iter:  16  18:52:32  -2.03  -1.59  -357.018906    3      1      
iter:  17  18:56:19  -2.22  -1.49  -348.518495    4      1      
iter:  18  19:00:07  -2.18  -1.63  -355.116533    3      1      
iter:  19  19:03:55  -2.06  -1.52  -347.661234    36     1      
iter:  20  19:07:39  -2.22  -1.82  -347.193355    4      1      
iter:  21  19:11:27  -2.28  -1.88  -348.514923    4      1      
iter:  22  19:15:17  -2.62  -1.84  -346.947610    3      1      
iter:  23  19:19:06  -2.51  -2.00  -347.416344    4      1      
iter:  24  19:22:49  -2.48  -1.95  -346.658174    4      1      
iter:  25  19:26:40  -2.82  -2.23  -346.633108    3      1      
iter:  26  19:30:29  -2.97  -2.24  -346.394543    4      1      
iter:  27  19:34:19  -3.38  -2.52  -346.411009    4      1      
iter:  28  19:38:05  -3.51  -2.45  -346.409503    3      1      
iter:  29  19:41:52  -3.28  -2.46  -346.352301    4      1      
iter:  30  19:45:41  -3.41  -2.60  -346.329813    3      1      
iter:  31  19:49:30  -3.64  -2.75  -346.327644    3      1      
iter:  32  19:53:14  -3.73  -2.76  -346.320717    3      1      
iter:  33  19:57:03  -4.01  -2.89  -346.317775    2      1      
iter:  34  20:00:52  -4.14  -2.91  -346.311874    3      1      
iter:  35  20:04:41  -4.44  -3.03  -346.310853    3      1      
iter:  36  20:08:23  -4.68  -3.04  -346.310692    3      1      
iter:  37  20:12:10  -4.61  -3.06  -346.311003    3      1      
iter:  38  20:15:58  -4.67  -3.06  -346.310557    3      1      
iter:  39  20:19:39  -5.22  -3.14  -346.309555    3      1      
iter:  40  20:23:19  -4.99  -3.15  -346.310452    3      1      
iter:  41  20:27:00  -4.76  -3.27  -346.313557    3      1      
iter:  42  20:30:41  -5.10  -3.19  -346.312218    3      1      
iter:  43  20:34:23  -5.18  -3.32  -346.311789    3      1      
iter:  44  20:38:05  -5.17  -3.40  -346.310440    3      1      
iter:  45  20:41:48  -5.33  -3.55  -346.311445    3      1      
iter:  46  20:45:32  -5.35  -3.73  -346.311327    3      1      
iter:  47  20:49:14  -5.62  -3.81  -346.311174    2      1      
iter:  48  20:52:58  -6.05  -3.91  -346.311060    2      1      
iter:  49  20:56:41  -6.09  -3.96  -346.310943    2      1      
iter:  50  21:00:24  -6.27  -4.07  -346.310980    2      1      
iter:  51  21:04:08  -6.20  -4.05  -346.310724    2      1      
iter:  52  21:07:52  -6.44  -4.22  -346.310722    2      1      
iter:  53  21:11:36  -6.76  -4.30  -346.310744    2      1      
iter:  54  21:15:20  -6.77  -4.33  -346.310725    2      1      
iter:  55  21:19:04  -6.72  -4.38  -346.310741    2      1      
iter:  56  21:22:48  -6.85  -4.24  -346.310800    2      1      
iter:  57  21:26:32  -7.26  -4.56  -346.310769    2      1      
iter:  58  21:30:16  -7.29  -4.49  -346.310815    2      1      
iter:  59  21:33:57  -7.30  -4.58  -346.310824    2      1      
iter:  60  21:37:35  -7.51  -4.64  -346.310805    2      1      

Converged after 60 iterations.

Dipole moment: (-55.035004, -36.630364, -0.325931) |e|*Ang

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

Kinetic:        +30.962861
Potential:     -241.924183
External:        +0.000000
XC:            -156.155300
Entropy (-ST):   -2.190126
Local:          +21.900879
--------------------------
Free energy:   -347.405869
Extrapolated:  -346.310805

Fermi level: -7.13730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18254    0.13582
  0   343     -7.14610    0.11600
  0   344     -7.13678    0.11082
  0   345     -7.07779    0.07899

  1   342     -7.14505    0.23082
  1   343     -7.11025    0.19235
  1   344     -7.09641    0.17740
  1   345     -7.06599    0.14619



Forces in eV/Ang:
  0 O     0.00005   -0.02265    0.92337
  1 Pd   -0.00097   -0.00704   -0.18742
  2 Pd   -0.00006    0.03826    0.34141
  3 O    -1.43991    0.00067   -0.73159
  4 O     1.44021    0.00052   -0.73170
  5 O     0.00019   -0.04961   -1.16782
  6 O     0.00053    0.00356    1.07648
  7 Pd   -0.00486    0.01484    0.28561
  8 Pd   -0.00123    0.13838    0.57036
  9 O    -1.17978    0.00433    0.08025
 10 O     1.17907    0.00483    0.08163
 11 O    -0.00042   -0.00521   -0.44845
 12 O     0.00172    0.00396    0.09157
 13 Pd    0.00221    0.09712   -0.07793
 14 Pd   -0.00092    0.00832   -0.00224
 15 O     0.00546    0.00827    0.00704
 16 O    -0.00751    0.00761    0.00111
 17 O    -0.00288    0.06592   -0.37375
 18 O    -0.00074    0.00724    0.00002
 19 Pd   -0.00386    0.01359    0.09369
 20 Pd    0.01815   -0.21616   -0.12279
 21 O    -0.11603    0.21054    0.11096
 22 O     0.10930    0.20985    0.10533
 23 O     0.01129   -0.00345   -0.04182
 24 O     0.00046    0.00252    0.89453
 25 Pd   -0.00189   -0.00867   -0.18874
 26 Pd    0.00002   -0.00063    0.34405
 27 O    -1.44787    0.01359   -0.72721
 28 O     1.44818    0.01351   -0.72740
 29 O     0.00161    0.00161   -1.22187
 30 O     0.00081    0.00053    1.12776
 31 Pd   -0.00067   -0.03159    0.28698
 32 Pd    0.00084   -0.01228    0.57364
 33 O    -1.18732   -0.01647    0.05595
 34 O     1.18647   -0.01732    0.05417
 35 O     0.00336    0.00171   -0.47253
 36 O    -0.00473    0.06093   -0.03196
 37 Pd    0.00703   -0.09556   -0.05539
 38 Pd   -0.00091    0.01892    0.00441
 39 O    -0.00737   -0.00609    0.01802
 40 O     0.00807   -0.00828    0.00247
 41 O     0.00708   -0.02697    0.01898
 42 O    -0.00277    0.00465    0.00190
 43 Pd    0.00505    0.02380   -0.01504
 44 Pd   -0.01546   -0.05799   -0.02911
 45 O    -0.06316   -0.07493    0.18491
 46 O     0.02067   -0.13374    0.11060
 47 O     0.00452   -0.00413   -0.00745
 48 O    -0.00008    0.02004    0.91660
 49 Pd   -0.00180    0.01825   -0.18438
 50 Pd   -0.00019   -0.03759    0.34146
 51 O    -1.44995   -0.01429   -0.72719
 52 O     1.45027   -0.01424   -0.72737
 53 O     0.00090    0.03990   -1.18228
 54 O     0.00092   -0.00256    1.08446
 55 Pd   -0.00305    0.01358    0.27514
 56 Pd   -0.00041   -0.10449    0.46837
 57 O    -1.19545    0.01089    0.06173
 58 O     1.19440    0.01102    0.06196
 59 O    -0.00236    0.01202   -0.45364
 60 O     0.00281   -0.06073   -0.00269
 61 Pd   -0.00398   -0.02658   -0.07418
 62 Pd   -0.00130   -0.01834    0.00372
 63 O    -0.01077    0.00951    0.00443
 64 O     0.00535    0.00766   -0.00886
 65 O     0.00049    0.00582    0.00481
 66 O    -0.00128    0.01238   -0.00784
 67 Pd    0.02393   -0.01729    0.02191
 68 Pd   -0.00873   -0.00307    0.06696
 69 O    -0.01585   -0.02124   -0.00530
 70 O    -0.03092    0.06034   -0.02621
 71 O    -0.00032   -0.00663   -0.02189
 72 N    -0.00223    0.02563    0.11633
 73 N    -0.03297   -0.12338   -0.18245
 74 O     0.04423    0.00426   -0.00566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.038026    2.192627   25.499703    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278297    2.085599   24.424161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164867    4.796222   23.019950    ( 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  23:21:16  -4.12   +inf  -346.328917    4      1      
iter:   2  23:24:58  -3.62  -2.92  -346.944163    4      1      
iter:   3  23:28:40  -3.73  -2.14  -346.403569    3      1      
iter:   4  23:32:22  -4.33  -2.55  -346.313301    3      1      
iter:   5  23:36:03  -5.00  -3.68  -346.311925    2      1      
iter:   6  23:39:46  -5.53  -3.93  -346.312489    3      1      
iter:   7  23:43:28  -5.83  -3.57  -346.311834    3      1      
iter:   8  23:47:12  -6.29  -3.72  -346.312535    2      1      
iter:   9  23:50:55  -5.58  -3.47  -346.310927    3      1      
iter:  10  23:54:37  -5.56  -4.02  -346.310588    3      1      
iter:  11  23:58:20  -5.85  -4.16  -346.310523    3      1      
iter:  12  00:02:03  -6.66  -4.52  -346.310556    2      1      
iter:  13  00:05:46  -6.65  -4.39  -346.310502    3      1      
iter:  14  00:09:28  -7.06  -4.26  -346.310457    2      1      
iter:  15  00:13:10  -7.05  -4.39  -346.310536    2      1      
iter:  16  00:16:52  -7.09  -4.49  -346.310434    2      1      
iter:  17  00:20:34  -7.14  -4.49  -346.310468    2      1      
iter:  18  00:24:15  -7.28  -4.79  -346.310473    2      1      
iter:  19  00:27:56  -7.93  -5.01  -346.310478    2      1      

Converged after 19 iterations.

Dipole moment: (-55.035453, -36.632395, -0.322833) |e|*Ang

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

Kinetic:        +30.564040
Potential:     -241.627226
External:        +0.000000
XC:            -156.044016
Entropy (-ST):   -2.190196
Local:          +21.891822
--------------------------
Free energy:   -347.405576
Extrapolated:  -346.310478

Fermi level: -7.13450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17967    0.13579
  0   343     -7.14319    0.11594
  0   344     -7.13387    0.11076
  0   345     -7.07492    0.07895

  1   342     -7.14217    0.23074
  1   343     -7.10752    0.19243
  1   344     -7.09360    0.17740
  1   345     -7.06332    0.14631



Forces in eV/Ang:
  0 O     0.00005   -0.02274    0.92427
  1 Pd   -0.00097   -0.00709   -0.18704
  2 Pd   -0.00006    0.03807    0.34218
  3 O    -1.44026    0.00063   -0.73105
  4 O     1.44055    0.00048   -0.73116
  5 O     0.00019   -0.04967   -1.16833
  6 O     0.00052    0.00336    1.07759
  7 Pd   -0.00486    0.01480    0.28599
  8 Pd   -0.00123    0.13812    0.57041
  9 O    -1.18033    0.00430    0.08027
 10 O     1.17962    0.00480    0.08166
 11 O    -0.00041   -0.00541   -0.44891
 12 O     0.00180    0.00397    0.09185
 13 Pd    0.00212    0.09710   -0.07643
 14 Pd   -0.00091    0.00808   -0.00152
 15 O     0.00516    0.00833    0.00774
 16 O    -0.00719    0.00768    0.00190
 17 O    -0.00320    0.06557   -0.37061
 18 O    -0.00079    0.00737   -0.00042
 19 Pd   -0.00384    0.01307    0.09397
 20 Pd    0.01803   -0.21664   -0.11757
 21 O    -0.11739    0.21054    0.10834
 22 O     0.11070    0.20981    0.10276
 23 O     0.01115   -0.00346   -0.03757
 24 O     0.00046    0.00255    0.89535
 25 Pd   -0.00189   -0.00885   -0.18848
 26 Pd    0.00002   -0.00059    0.34473
 27 O    -1.44818    0.01344   -0.72677
 28 O     1.44848    0.01336   -0.72695
 29 O     0.00160    0.00163   -1.22246
 30 O     0.00080    0.00057    1.12916
 31 Pd   -0.00067   -0.03180    0.28733
 32 Pd    0.00084   -0.01225    0.57393
 33 O    -1.18782   -0.01668    0.05601
 34 O     1.18697   -0.01752    0.05424
 35 O     0.00340    0.00173   -0.47317
 36 O    -0.00462    0.06073   -0.03175
 37 Pd    0.00701   -0.09618   -0.05455
 38 Pd   -0.00093    0.01891    0.00511
 39 O    -0.00755   -0.00625    0.01883
 40 O     0.00826   -0.00847    0.00336
 41 O     0.00677   -0.02689    0.01938
 42 O    -0.00288    0.00455    0.00170
 43 Pd    0.00481    0.02363   -0.01414
 44 Pd   -0.01522   -0.05810   -0.03373
 45 O    -0.06296   -0.07612    0.18274
 46 O     0.02090   -0.13407    0.10932
 47 O     0.00450   -0.00404   -0.00689
 48 O    -0.00008    0.02011    0.91748
 49 Pd   -0.00179    0.01848   -0.18410
 50 Pd   -0.00019   -0.03744    0.34225
 51 O    -1.45027   -0.01410   -0.72673
 52 O     1.45059   -0.01406   -0.72691
 53 O     0.00091    0.03995   -1.18275
 54 O     0.00091   -0.00241    1.08551
 55 Pd   -0.00305    0.01383    0.27549
 56 Pd   -0.00040   -0.10426    0.46859
 57 O    -1.19593    0.01113    0.06177
 58 O     1.19489    0.01126    0.06202
 59 O    -0.00237    0.01220   -0.45413
 60 O     0.00288   -0.06061   -0.00204
 61 Pd   -0.00402   -0.02604   -0.07329
 62 Pd   -0.00128   -0.01808    0.00423
 63 O    -0.01105    0.00960    0.00513
 64 O     0.00564    0.00778   -0.00810
 65 O     0.00015    0.00631    0.00678
 66 O    -0.00120    0.01244   -0.00794
 67 Pd    0.02366   -0.01669    0.02086
 68 Pd   -0.00861   -0.00215    0.06610
 69 O    -0.01583   -0.02037   -0.00828
 70 O    -0.03044    0.06023   -0.02889
 71 O    -0.00031   -0.00665   -0.02132
 72 N     0.13253   -0.03253   -0.43881
 73 N    -0.15679   -0.07678    0.37556
 74 O     0.04550   -0.00047    0.00530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.039072    2.193347   25.498344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276537    2.083282   24.424728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166028    4.796187   23.019892    ( 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  02:25:13  -4.27   +inf  -346.322238    3      1      
iter:   2  02:28:56  -3.82  -3.07  -346.742423    4      1      
iter:   3  02:32:38  -3.91  -2.23  -346.359283    3      1      
iter:   4  02:36:20  -4.54  -2.68  -346.312651    3      1      
iter:   5  02:40:03  -5.30  -3.83  -346.312227    3      1      
iter:   6  02:43:45  -5.76  -3.65  -346.311839    2      1      
iter:   7  02:47:28  -6.10  -4.04  -346.311750    3      1      
iter:   8  02:51:10  -5.87  -4.00  -346.311593    3      1      
iter:   9  02:54:52  -5.97  -4.08  -346.311442    3      1      
iter:  10  02:58:34  -6.24  -4.17  -346.311541    2      1      
iter:  11  03:02:17  -6.50  -4.31  -346.311556    3      1      
iter:  12  03:05:59  -6.95  -4.39  -346.311635    2      1      
iter:  13  03:09:41  -7.44  -4.36  -346.311543    2      1      

Converged after 13 iterations.

Dipole moment: (-55.035562, -36.626475, -0.331427) |e|*Ang

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

Kinetic:        +30.980621
Potential:     -241.971997
External:        +0.000000
XC:            -156.124547
Entropy (-ST):   -2.190270
Local:          +21.899516
--------------------------
Free energy:   -347.406678
Extrapolated:  -346.311543

Fermi level: -7.14132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18654    0.13581
  0   343     -7.15008    0.11597
  0   344     -7.14077    0.11080
  0   345     -7.08169    0.07893

  1   342     -7.14894    0.23068
  1   343     -7.11426    0.19233
  1   344     -7.10041    0.17739
  1   345     -7.07006    0.14623



Forces in eV/Ang:
  0 O     0.00005   -0.02262    0.92529
  1 Pd   -0.00097   -0.00712   -0.18663
  2 Pd   -0.00006    0.03832    0.34319
  3 O    -1.44037    0.00060   -0.73116
  4 O     1.44066    0.00045   -0.73128
  5 O     0.00021   -0.04963   -1.16816
  6 O     0.00052    0.00363    1.07718
  7 Pd   -0.00486    0.01475    0.28572
  8 Pd   -0.00125    0.13853    0.57053
  9 O    -1.18035    0.00423    0.08010
 10 O     1.17965    0.00474    0.08151
 11 O    -0.00042   -0.00513   -0.44904
 12 O     0.00172    0.00425    0.09236
 13 Pd    0.00212    0.09677   -0.07692
 14 Pd   -0.00089    0.00832   -0.00200
 15 O     0.00508    0.00833    0.00765
 16 O    -0.00711    0.00768    0.00177
 17 O    -0.00286    0.06620   -0.37417
 18 O    -0.00069    0.00718    0.00026
 19 Pd   -0.00392    0.01326    0.08939
 20 Pd    0.01830   -0.21742   -0.13036
 21 O    -0.11660    0.21007    0.10676
 22 O     0.10985    0.20927    0.10083
 23 O     0.01069   -0.00367   -0.04717
 24 O     0.00046    0.00257    0.89654
 25 Pd   -0.00188   -0.00851   -0.18791
 26 Pd    0.00002   -0.00056    0.34593
 27 O    -1.44835    0.01369   -0.72673
 28 O     1.44866    0.01361   -0.72691
 29 O     0.00160    0.00163   -1.22237
 30 O     0.00080    0.00061    1.12814
 31 Pd   -0.00068   -0.03144    0.28701
 32 Pd    0.00083   -0.01221    0.57383
 33 O    -1.18789   -0.01633    0.05586
 34 O     1.18705   -0.01718    0.05409
 35 O     0.00338    0.00179   -0.47322
 36 O    -0.00465    0.06083   -0.03178
 37 Pd    0.00708   -0.09544   -0.05501
 38 Pd   -0.00094    0.01893    0.00451
 39 O    -0.00766   -0.00604    0.01843
 40 O     0.00835   -0.00825    0.00290
 41 O     0.00711   -0.02715    0.01997
 42 O    -0.00274    0.00441    0.00272
 43 Pd    0.00440    0.02367   -0.01910
 44 Pd   -0.01554   -0.05653   -0.03884
 45 O    -0.06264   -0.07648    0.18025
 46 O     0.02108   -0.13316    0.10795
 47 O     0.00375   -0.00273   -0.01228
 48 O    -0.00008    0.01997    0.91855
 49 Pd   -0.00179    0.01817   -0.18353
 50 Pd   -0.00019   -0.03772    0.34327
 51 O    -1.45047   -0.01432   -0.72667
 52 O     1.45078   -0.01428   -0.72685
 53 O     0.00093    0.03991   -1.18274
 54 O     0.00092   -0.00271    1.08501
 55 Pd   -0.00305    0.01352    0.27514
 56 Pd   -0.00041   -0.10471    0.46850
 57 O    -1.19602    0.01086    0.06160
 58 O     1.19498    0.01098    0.06184
 59 O    -0.00235    0.01186   -0.45428
 60 O     0.00280   -0.06096   -0.00209
 61 Pd   -0.00391   -0.02644   -0.07369
 62 Pd   -0.00131   -0.01836    0.00386
 63 O    -0.01123    0.00939    0.00486
 64 O     0.00579    0.00759   -0.00844
 65 O     0.00030    0.00591    0.00435
 66 O    -0.00130    0.01268   -0.00696
 67 Pd    0.02336   -0.01704    0.01883
 68 Pd   -0.00841   -0.00256    0.06002
 69 O    -0.01556   -0.01925   -0.00811
 70 O    -0.02980    0.05943   -0.02739
 71 O    -0.00030   -0.00769   -0.02654
 72 N     0.07330    0.00131   -0.17186
 73 N    -0.10963   -0.11028    0.10999
 74 O     0.05279    0.00430   -0.00837

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.039959    2.194193   25.497692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.274920    2.080943   24.424678    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167198    4.796156   23.019798    ( 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  04:55:43  -4.34   +inf  -346.358457    3      1      
iter:   2  04:59:16  -3.09  -2.71  -348.831370    4      1      
iter:   3  05:02:48  -3.25  -1.88  -346.438428    4      1      
iter:   4  05:06:21  -3.90  -2.49  -346.318721    3      1      
iter:   5  05:09:54  -4.67  -3.22  -346.313982    2      1      
iter:   6  05:13:27  -5.03  -3.40  -346.312532    3      1      
iter:   7  05:17:00  -5.50  -3.95  -346.312282    2      1      
iter:   8  05:20:32  -6.03  -4.13  -346.312223    2      1      
iter:   9  05:24:04  -6.53  -4.44  -346.312095    2      1      
iter:  10  05:27:36  -6.87  -4.55  -346.312180    2      1      
iter:  11  05:31:08  -7.02  -4.43  -346.312065    3      1      
iter:  12  05:34:40  -6.99  -4.55  -346.312073    2      1      
iter:  13  05:38:11  -7.42  -5.01  -346.312069    2      1      

Converged after 13 iterations.

Dipole moment: (-55.035691, -36.629459, -0.327532) |e|*Ang

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

Kinetic:        +30.992930
Potential:     -241.964018
External:        +0.000000
XC:            -156.141870
Entropy (-ST):   -2.190254
Local:          +21.896016
--------------------------
Free energy:   -347.407196
Extrapolated:  -346.312069

Fermi level: -7.13838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18354    0.13578
  0   343     -7.14711    0.11596
  0   344     -7.13779    0.11078
  0   345     -7.07879    0.07895

  1   342     -7.14604    0.23073
  1   343     -7.11133    0.19235
  1   344     -7.09746    0.17738
  1   345     -7.06710    0.14621



Forces in eV/Ang:
  0 O     0.00005   -0.02271    0.92412
  1 Pd   -0.00097   -0.00709   -0.18725
  2 Pd   -0.00006    0.03811    0.34180
  3 O    -1.44021    0.00063   -0.73127
  4 O     1.44050    0.00048   -0.73139
  5 O     0.00021   -0.04970   -1.16808
  6 O     0.00052    0.00334    1.07606
  7 Pd   -0.00488    0.01480    0.28523
  8 Pd   -0.00126    0.13821    0.56976
  9 O    -1.18020    0.00427    0.08013
 10 O     1.17951    0.00478    0.08153
 11 O    -0.00040   -0.00539   -0.44902
 12 O     0.00171    0.00386    0.09248
 13 Pd    0.00213    0.09678   -0.07661
 14 Pd   -0.00089    0.00825   -0.00142
 15 O     0.00538    0.00836    0.00775
 16 O    -0.00740    0.00769    0.00190
 17 O    -0.00294    0.06607   -0.37160
 18 O    -0.00070    0.00741    0.00042
 19 Pd   -0.00379    0.01346    0.09437
 20 Pd    0.01802   -0.21670   -0.12174
 21 O    -0.11608    0.21003    0.10949
 22 O     0.10926    0.20928    0.10376
 23 O     0.01082   -0.00325   -0.04099
 24 O     0.00046    0.00256    0.89524
 25 Pd   -0.00188   -0.00879   -0.18869
 26 Pd    0.00002   -0.00059    0.34433
 27 O    -1.44815    0.01347   -0.72698
 28 O     1.44846    0.01339   -0.72716
 29 O     0.00160    0.00163   -1.22237
 30 O     0.00079    0.00058    1.12749
 31 Pd   -0.00068   -0.03171    0.28668
 32 Pd    0.00081   -0.01225    0.57328
 33 O    -1.18767   -0.01662    0.05590
 34 O     1.18683   -0.01747    0.05413
 35 O     0.00339    0.00174   -0.47312
 36 O    -0.00465    0.06076   -0.03146
 37 Pd    0.00708   -0.09584   -0.05429
 38 Pd   -0.00094    0.01889    0.00514
 39 O    -0.00747   -0.00619    0.01890
 40 O     0.00816   -0.00843    0.00335
 41 O     0.00708   -0.02714    0.01963
 42 O    -0.00275    0.00446    0.00255
 43 Pd    0.00410    0.02335   -0.01368
 44 Pd   -0.01498   -0.05743   -0.03607
 45 O    -0.06251   -0.07741    0.18319
 46 O     0.02147   -0.13319    0.11245
 47 O     0.00378   -0.00405   -0.00765
 48 O    -0.00008    0.02008    0.91736
 49 Pd   -0.00179    0.01842   -0.18431
 50 Pd   -0.00019   -0.03748    0.34187
 51 O    -1.45025   -0.01413   -0.72694
 52 O     1.45057   -0.01409   -0.72712
 53 O     0.00094    0.03997   -1.18262
 54 O     0.00092   -0.00240    1.08394
 55 Pd   -0.00306    0.01375    0.27481
 56 Pd   -0.00040   -0.10432    0.46779
 57 O    -1.19580    0.01111    0.06166
 58 O     1.19477    0.01123    0.06190
 59 O    -0.00234    0.01217   -0.45428
 60 O     0.00271   -0.06045   -0.00174
 61 Pd   -0.00391   -0.02602   -0.07313
 62 Pd   -0.00129   -0.01823    0.00449
 63 O    -0.01105    0.00950    0.00519
 64 O     0.00557    0.00776   -0.00812
 65 O     0.00016    0.00604    0.00637
 66 O    -0.00135    0.01242   -0.00682
 67 Pd    0.02295   -0.01672    0.02209
 68 Pd   -0.00833   -0.00262    0.06724
 69 O    -0.01474   -0.01832   -0.00766
 70 O    -0.02995    0.05893   -0.02669
 71 O    -0.00028   -0.00685   -0.02235
 72 N     0.04720    0.01310   -0.04070
 73 N    -0.07311   -0.12344   -0.02612
 74 O     0.05474    0.00086    0.00145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.040866    2.195025   25.496860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273154    2.078549   24.424786    ( 0.0000,  0.0000,  0.0000)
  74 O      3.168385    4.796174   23.019583    ( 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  07:20:48  -4.31   +inf  -346.354763    3      1      
iter:   2  07:24:20  -3.12  -2.72  -348.742739    4      1      
iter:   3  07:27:52  -3.31  -1.88  -346.391225    4      1      
iter:   4  07:31:24  -4.07  -2.59  -346.317893    3      1      
iter:   5  07:34:55  -4.80  -3.26  -346.314119    2      1      
iter:   6  07:38:27  -5.14  -3.44  -346.312976    3      1      
iter:   7  07:41:59  -5.60  -3.94  -346.312719    2      1      
iter:   8  07:45:31  -6.03  -4.06  -346.312602    2      1      
iter:   9  07:49:03  -6.41  -4.34  -346.312436    3      1      
iter:  10  07:52:35  -6.67  -4.50  -346.312526    2      1      
iter:  11  07:56:07  -6.86  -4.34  -346.312417    3      1      
iter:  12  07:59:39  -6.70  -4.83  -346.312493    2      1      
iter:  13  08:03:08  -7.23  -4.59  -346.312449    2      1      
iter:  14  08:06:37  -7.27  -4.48  -346.312489    2      1      
iter:  15  08:10:06  -7.40  -5.10  -346.312497    2      1      
iter:  16  08:13:35  -7.72  -4.72  -346.312531    2      1      

Converged after 16 iterations.

Dipole moment: (-55.036044, -36.630207, -0.326682) |e|*Ang

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

Kinetic:        +31.250966
Potential:     -242.179299
External:        +0.000000
XC:            -156.184878
Entropy (-ST):   -2.190082
Local:          +21.895720
--------------------------
Free energy:   -347.407572
Extrapolated:  -346.312531

Fermi level: -7.13772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18285    0.13577
  0   343     -7.14636    0.11591
  0   344     -7.13704    0.11074
  0   345     -7.07826    0.07902

  1   342     -7.14551    0.23088
  1   343     -7.11071    0.19239
  1   344     -7.09680    0.17738
  1   345     -7.06648    0.14626



Forces in eV/Ang:
  0 O     0.00004   -0.02272    0.92464
  1 Pd   -0.00097   -0.00709   -0.18795
  2 Pd   -0.00006    0.03808    0.34116
  3 O    -1.44040    0.00063   -0.73171
  4 O     1.44069    0.00048   -0.73183
  5 O     0.00024   -0.04968   -1.16850
  6 O     0.00052    0.00338    1.07657
  7 Pd   -0.00488    0.01478    0.28560
  8 Pd   -0.00127    0.13823    0.57011
  9 O    -1.18034    0.00427    0.08016
 10 O     1.17966    0.00478    0.08159
 11 O    -0.00040   -0.00538   -0.44881
 12 O     0.00169    0.00418    0.09227
 13 Pd    0.00212    0.09675   -0.07646
 14 Pd   -0.00086    0.00807   -0.00116
 15 O     0.00499    0.00830    0.00759
 16 O    -0.00699    0.00765    0.00171
 17 O    -0.00295    0.06600   -0.37110
 18 O    -0.00068    0.00707    0.00017
 19 Pd   -0.00371    0.01346    0.09379
 20 Pd    0.01806   -0.21725   -0.12500
 21 O    -0.11725    0.21024    0.10892
 22 O     0.11038    0.20960    0.10324
 23 O     0.01064   -0.00347   -0.04232
 24 O     0.00045    0.00255    0.89574
 25 Pd   -0.00187   -0.00879   -0.18938
 26 Pd    0.00002   -0.00058    0.34372
 27 O    -1.44831    0.01347   -0.72743
 28 O     1.44862    0.01339   -0.72761
 29 O     0.00162    0.00163   -1.22269
 30 O     0.00080    0.00056    1.12807
 31 Pd   -0.00069   -0.03175    0.28697
 32 Pd    0.00079   -0.01226    0.57355
 33 O    -1.18786   -0.01661    0.05590
 34 O     1.18702   -0.01745    0.05413
 35 O     0.00341    0.00174   -0.47296
 36 O    -0.00465    0.06077   -0.03181
 37 Pd    0.00704   -0.09562   -0.05394
 38 Pd   -0.00096    0.01894    0.00550
 39 O    -0.00773   -0.00610    0.01867
 40 O     0.00841   -0.00834    0.00311
 41 O     0.00690   -0.02711    0.02041
 42 O    -0.00294    0.00461    0.00238
 43 Pd    0.00384    0.02359   -0.01459
 44 Pd   -0.01474   -0.05641   -0.03869
 45 O    -0.06273   -0.07723    0.18102
 46 O     0.02232   -0.13186    0.11151
 47 O     0.00440   -0.00368   -0.00845
 48 O    -0.00008    0.02009    0.91787
 49 Pd   -0.00178    0.01842   -0.18500
 50 Pd   -0.00019   -0.03746    0.34124
 51 O    -1.45042   -0.01413   -0.72739
 52 O     1.45074   -0.01408   -0.72757
 53 O     0.00097    0.03995   -1.18300
 54 O     0.00091   -0.00241    1.08446
 55 Pd   -0.00306    0.01380    0.27513
 56 Pd   -0.00041   -0.10433    0.46812
 57 O    -1.19597    0.01109    0.06167
 58 O     1.19494    0.01121    0.06192
 59 O    -0.00237    0.01216   -0.45399
 60 O     0.00266   -0.06071   -0.00195
 61 Pd   -0.00393   -0.02630   -0.07277
 62 Pd   -0.00126   -0.01809    0.00457
 63 O    -0.01127    0.00943    0.00503
 64 O     0.00583    0.00769   -0.00828
 65 O     0.00028    0.00600    0.00619
 66 O    -0.00111    0.01265   -0.00727
 67 Pd    0.02246   -0.01692    0.02212
 68 Pd   -0.00810   -0.00230    0.06555
 69 O    -0.01503   -0.01833   -0.00801
 70 O    -0.02869    0.05738   -0.02689
 71 O    -0.00026   -0.00701   -0.02305
 72 N     0.00942    0.02873    0.12569
 73 N    -0.02052   -0.11644   -0.19114
 74 O     0.05047    0.00094    0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.041501    2.195875   25.496544    ( 0.0000,  0.0000,  0.0000)
  73 N      3.271414    2.076479   24.424421    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169452    4.796422   23.018845    ( 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  09:50:35  -4.51   +inf  -346.313708    3      1      
iter:   2  09:54:07  -4.50  -3.30  -346.341003    3      1      
iter:   3  09:57:38  -4.72  -2.86  -346.321462    3      1      
iter:   4  10:01:09  -5.34  -3.06  -346.313377    2      1      
iter:   5  10:04:41  -5.70  -3.89  -346.312905    3      1      
iter:   6  10:08:12  -6.26  -4.54  -346.312826    2      1      
iter:   7  10:11:44  -6.62  -4.70  -346.312907    2      1      
iter:   8  10:15:15  -6.87  -4.48  -346.312880    2      1      
iter:   9  10:18:47  -6.83  -5.03  -346.312889    2      1      
iter:  10  10:22:18  -7.09  -5.08  -346.312874    2      1      
iter:  11  10:25:50  -7.49  -5.10  -346.312904    2      1      

Converged after 11 iterations.

Dipole moment: (-55.036341, -36.631569, -0.324998) |e|*Ang

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

Kinetic:        +31.299605
Potential:     -242.215738
External:        +0.000000
XC:            -156.195751
Entropy (-ST):   -2.190027
Local:          +21.893993
--------------------------
Free energy:   -347.407917
Extrapolated:  -346.312904

Fermi level: -7.13616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18129    0.13576
  0   343     -7.14470    0.11585
  0   344     -7.13538    0.11068
  0   345     -7.07663    0.07898

  1   342     -7.14387    0.23079
  1   343     -7.10923    0.19248
  1   344     -7.09528    0.17742
  1   345     -7.06498    0.14631



Forces in eV/Ang:
  0 O     0.00004   -0.02274    0.92441
  1 Pd   -0.00098   -0.00710   -0.18748
  2 Pd   -0.00006    0.03809    0.34148
  3 O    -1.44017    0.00062   -0.73129
  4 O     1.44046    0.00047   -0.73140
  5 O     0.00024   -0.04967   -1.16815
  6 O     0.00052    0.00335    1.07831
  7 Pd   -0.00488    0.01478    0.28600
  8 Pd   -0.00128    0.13821    0.57038
  9 O    -1.18027    0.00426    0.08034
 10 O     1.17960    0.00476    0.08177
 11 O    -0.00038   -0.00538   -0.44882
 12 O     0.00171    0.00403    0.09223
 13 Pd    0.00212    0.09669   -0.07636
 14 Pd   -0.00086    0.00815   -0.00111
 15 O     0.00520    0.00827    0.00741
 16 O    -0.00720    0.00762    0.00162
 17 O    -0.00308    0.06591   -0.37051
 18 O    -0.00075    0.00713   -0.00079
 19 Pd   -0.00373    0.01325    0.09390
 20 Pd    0.01816   -0.21709   -0.12316
 21 O    -0.11708    0.21007    0.10864
 22 O     0.11030    0.20927    0.10290
 23 O     0.01036   -0.00311   -0.03994
 24 O     0.00045    0.00256    0.89552
 25 Pd   -0.00187   -0.00881   -0.18893
 26 Pd    0.00002   -0.00057    0.34404
 27 O    -1.44809    0.01348   -0.72700
 28 O     1.44839    0.01340   -0.72718
 29 O     0.00160    0.00164   -1.22237
 30 O     0.00078    0.00059    1.12986
 31 Pd   -0.00069   -0.03172    0.28739
 32 Pd    0.00079   -0.01225    0.57400
 33 O    -1.18777   -0.01659    0.05611
 34 O     1.18693   -0.01744    0.05434
 35 O     0.00342    0.00176   -0.47297
 36 O    -0.00455    0.06075   -0.03176
 37 Pd    0.00701   -0.09548   -0.05440
 38 Pd   -0.00098    0.01892    0.00545
 39 O    -0.00772   -0.00612    0.01866
 40 O     0.00841   -0.00837    0.00315
 41 O     0.00700   -0.02707    0.01966
 42 O    -0.00293    0.00464    0.00142
 43 Pd    0.00353    0.02349   -0.01448
 44 Pd   -0.01398   -0.05565   -0.05611
 45 O    -0.06283   -0.07790    0.18060
 46 O     0.02291   -0.13132    0.11245
 47 O     0.00476   -0.00417   -0.00728
 48 O    -0.00008    0.02010    0.91766
 49 Pd   -0.00178    0.01846   -0.18454
 50 Pd   -0.00019   -0.03747    0.34156
 51 O    -1.45019   -0.01412   -0.72695
 52 O     1.45051   -0.01408   -0.72713
 53 O     0.00098    0.03993   -1.18262
 54 O     0.00091   -0.00242    1.08617
 55 Pd   -0.00306    0.01377    0.27555
 56 Pd   -0.00040   -0.10432    0.46843
 57 O    -1.19589    0.01109    0.06187
 58 O     1.19486    0.01121    0.06213
 59 O    -0.00236    0.01214   -0.45402
 60 O     0.00261   -0.06055   -0.00181
 61 Pd   -0.00394   -0.02639   -0.07299
 62 Pd   -0.00125   -0.01816    0.00473
 63 O    -0.01122    0.00949    0.00492
 64 O     0.00574    0.00778   -0.00833
 65 O     0.00010    0.00596    0.00661
 66 O    -0.00114    0.01260   -0.00823
 67 Pd    0.02224   -0.01655    0.02141
 68 Pd   -0.00800   -0.00209    0.06556
 69 O    -0.01458   -0.01723   -0.01050
 70 O    -0.02873    0.05712   -0.02895
 71 O    -0.00025   -0.00677   -0.02193
 72 N     0.01010    0.03067    0.14756
 73 N     0.00215   -0.09731   -0.21667
 74 O     0.04819   -0.00331    0.02738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.042424    2.196421   25.494750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269353    2.074787   24.425274    ( 0.0000,  0.0000,  0.0000)
  74 O      3.170435    4.796822   23.017993    ( 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  12:08:47  -4.23   +inf  -346.316112    3      1      
iter:   2  12:12:20  -4.45  -3.35  -346.331924    3      1      
iter:   3  12:15:52  -4.67  -2.89  -346.322852    3      1      
iter:   4  12:19:25  -5.17  -2.99  -346.313195    3      1      
iter:   5  12:22:57  -5.63  -3.78  -346.312794    3      1      
iter:   6  12:26:30  -6.13  -3.67  -346.312543    2      1      
iter:   7  12:30:02  -5.86  -3.90  -346.312219    3      1      
iter:   8  12:33:34  -5.52  -3.94  -346.312206    3      1      
iter:   9  12:37:07  -5.95  -3.93  -346.312043    3      1      
iter:  10  12:40:39  -6.18  -4.40  -346.312126    2      1      
iter:  11  12:44:11  -6.89  -4.32  -346.312073    2      1      
iter:  12  12:47:43  -6.92  -4.45  -346.312166    2      1      
iter:  13  12:51:15  -7.32  -4.60  -346.312108    2      1      
iter:  14  12:54:47  -7.50  -4.66  -346.312119    2      1      

Converged after 14 iterations.

Dipole moment: (-55.036326, -36.627548, -0.330335) |e|*Ang

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

Kinetic:        +31.932158
Potential:     -242.737859
External:        +0.000000
XC:            -156.311195
Entropy (-ST):   -2.189906
Local:          +21.899731
--------------------------
Free energy:   -347.407072
Extrapolated:  -346.312119

Fermi level: -7.14068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18586    0.13580
  0   343     -7.14946    0.11599
  0   344     -7.14018    0.11083
  0   345     -7.08116    0.07899

  1   342     -7.14840    0.23080
  1   343     -7.11353    0.19224
  1   344     -7.09975    0.17738
  1   345     -7.06924    0.14606



Forces in eV/Ang:
  0 O     0.00004   -0.02275    0.92547
  1 Pd   -0.00098   -0.00704   -0.18705
  2 Pd   -0.00006    0.03804    0.34227
  3 O    -1.44072    0.00066   -0.73116
  4 O     1.44101    0.00051   -0.73127
  5 O     0.00025   -0.04969   -1.16783
  6 O     0.00052    0.00332    1.07475
  7 Pd   -0.00489    0.01484    0.28499
  8 Pd   -0.00129    0.13816    0.56976
  9 O    -1.18050    0.00430    0.08009
 10 O     1.17983    0.00481    0.08153
 11 O    -0.00039   -0.00544   -0.44919
 12 O     0.00159    0.00410    0.09244
 13 Pd    0.00218    0.09652   -0.07796
 14 Pd   -0.00083    0.00799   -0.00263
 15 O     0.00496    0.00835    0.00737
 16 O    -0.00699    0.00769    0.00150
 17 O    -0.00254    0.06618   -0.37361
 18 O    -0.00060    0.00720    0.00045
 19 Pd   -0.00365    0.01342    0.09082
 20 Pd    0.01786   -0.21888   -0.12997
 21 O    -0.11649    0.20980    0.10743
 22 O     0.10946    0.20904    0.10152
 23 O     0.01028   -0.00365   -0.04673
 24 O     0.00046    0.00253    0.89650
 25 Pd   -0.00186   -0.00889   -0.18847
 26 Pd    0.00002   -0.00062    0.34484
 27 O    -1.44861    0.01341   -0.72689
 28 O     1.44891    0.01333   -0.72706
 29 O     0.00162    0.00164   -1.22205
 30 O     0.00078    0.00053    1.12639
 31 Pd   -0.00070   -0.03186    0.28636
 32 Pd    0.00078   -0.01237    0.57322
 33 O    -1.18798   -0.01668    0.05579
 34 O     1.18715   -0.01753    0.05402
 35 O     0.00338    0.00172   -0.47333
 36 O    -0.00471    0.06062   -0.03230
 37 Pd    0.00704   -0.09498   -0.05570
 38 Pd   -0.00096    0.01888    0.00416
 39 O    -0.00780   -0.00615    0.01841
 40 O     0.00845   -0.00839    0.00280
 41 O     0.00724   -0.02726    0.01961
 42 O    -0.00284    0.00448    0.00286
 43 Pd    0.00323    0.02328   -0.01856
 44 Pd   -0.01244   -0.05355   -0.07423
 45 O    -0.06162   -0.07918    0.17951
 46 O     0.02225   -0.13217    0.11136
 47 O     0.00357   -0.00269   -0.01183
 48 O    -0.00008    0.02014    0.91869
 49 Pd   -0.00178    0.01846   -0.18411
 50 Pd   -0.00019   -0.03738    0.34234
 51 O    -1.45071   -0.01410   -0.72686
 52 O     1.45102   -0.01406   -0.72704
 53 O     0.00099    0.03997   -1.18241
 54 O     0.00091   -0.00232    1.08271
 55 Pd   -0.00306    0.01387    0.27452
 56 Pd   -0.00040   -0.10419    0.46766
 57 O    -1.19609    0.01114    0.06155
 58 O     1.19507    0.01126    0.06181
 59 O    -0.00232    0.01224   -0.45444
 60 O     0.00251   -0.06074   -0.00178
 61 Pd   -0.00390   -0.02658   -0.07417
 62 Pd   -0.00130   -0.01797    0.00326
 63 O    -0.01129    0.00948    0.00484
 64 O     0.00578    0.00777   -0.00850
 65 O     0.00046    0.00582    0.00396
 66 O    -0.00136    0.01266   -0.00685
 67 Pd    0.02168   -0.01663    0.01997
 68 Pd   -0.00792   -0.00134    0.06221
 69 O    -0.01300   -0.01543   -0.01006
 70 O    -0.02956    0.05823   -0.02822
 71 O    -0.00026   -0.00766   -0.02573
 72 N    -0.08570    0.07281    0.53964
 73 N     0.07082   -0.14231   -0.59906
 74 O     0.05271    0.00013    0.02706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.042948    2.197226   25.494428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.267325    2.072992   24.424800    ( 0.0000,  0.0000,  0.0000)
  74 O      3.171458    4.797349   23.016939    ( 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  14:31:18  -4.27   +inf  -346.434527    3      1      
iter:   2  14:34:50  -2.65  -2.48  -352.924923    3      1      
iter:   3  14:38:22  -2.97  -1.69  -346.450708    4      1      
iter:   4  14:41:54  -3.66  -2.47  -346.332331    4      1      
iter:   5  14:45:25  -4.34  -2.95  -346.321260    3      1      
iter:   6  14:48:56  -4.54  -3.07  -346.313193    3      1      
iter:   7  14:52:27  -5.09  -3.70  -346.312646    3      1      
iter:   8  14:55:58  -5.65  -4.06  -346.312557    2      1      
iter:   9  14:59:30  -6.18  -4.38  -346.312480    2      1      
iter:  10  15:03:01  -6.48  -4.47  -346.312549    2      1      
iter:  11  15:06:33  -6.88  -4.38  -346.312406    2      1      
iter:  12  15:10:05  -7.03  -4.53  -346.312378    2      1      
iter:  13  15:13:34  -7.38  -4.72  -346.312365    2      1      
iter:  14  15:17:02  -7.41  -4.72  -346.312336    2      1      

Converged after 14 iterations.

Dipole moment: (-55.036417, -36.632075, -0.323910) |e|*Ang

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

Kinetic:        +31.792573
Potential:     -242.596548
External:        +0.000000
XC:            -156.306678
Entropy (-ST):   -2.189813
Local:          +21.893222
--------------------------
Free energy:   -347.407242
Extrapolated:  -346.312336

Fermi level: -7.13570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18085    0.13578
  0   343     -7.14436    0.11592
  0   344     -7.13507    0.11076
  0   345     -7.07619    0.07899

  1   342     -7.14341    0.23079
  1   343     -7.10862    0.19232
  1   344     -7.09480    0.17740
  1   345     -7.06431    0.14611



Forces in eV/Ang:
  0 O     0.00004   -0.02272    0.92374
  1 Pd   -0.00098   -0.00694   -0.18786
  2 Pd   -0.00006    0.03808    0.34047
  3 O    -1.44031    0.00072   -0.73137
  4 O     1.44060    0.00057   -0.73148
  5 O     0.00025   -0.04969   -1.16774
  6 O     0.00051    0.00332    1.07533
  7 Pd   -0.00490    0.01494    0.28496
  8 Pd   -0.00128    0.13825    0.56949
  9 O    -1.18022    0.00438    0.08027
 10 O     1.17955    0.00490    0.08170
 11 O    -0.00038   -0.00530   -0.44843
 12 O     0.00164    0.00372    0.09300
 13 Pd    0.00215    0.09667   -0.07660
 14 Pd   -0.00083    0.00852   -0.00077
 15 O     0.00559    0.00842    0.00787
 16 O    -0.00761    0.00773    0.00200
 17 O    -0.00272    0.06643   -0.37077
 18 O    -0.00066    0.00727    0.00000
 19 Pd   -0.00359    0.01353    0.09516
 20 Pd    0.01763   -0.21795   -0.11862
 21 O    -0.11599    0.21005    0.10964
 22 O     0.10899    0.20931    0.10375
 23 O     0.01020   -0.00288   -0.03780
 24 O     0.00045    0.00250    0.89476
 25 Pd   -0.00186   -0.00895   -0.18929
 26 Pd    0.00002   -0.00069    0.34298
 27 O    -1.44823    0.01336   -0.72709
 28 O     1.44853    0.01329   -0.72727
 29 O     0.00161    0.00165   -1.22204
 30 O     0.00077    0.00047    1.12723
 31 Pd   -0.00070   -0.03178    0.28661
 32 Pd    0.00078   -0.01250    0.57331
 33 O    -1.18769   -0.01668    0.05607
 34 O     1.18686   -0.01753    0.05429
 35 O     0.00338    0.00161   -0.47235
 36 O    -0.00464    0.06047   -0.03130
 37 Pd    0.00695   -0.09486   -0.05439
 38 Pd   -0.00096    0.01871    0.00586
 39 O    -0.00762   -0.00608    0.01905
 40 O     0.00830   -0.00835    0.00341
 41 O     0.00715   -0.02752    0.02006
 42 O    -0.00277    0.00463    0.00207
 43 Pd    0.00299    0.02313   -0.01362
 44 Pd   -0.01111   -0.05361   -0.09119
 45 O    -0.06155   -0.08025    0.18136
 46 O     0.02254   -0.13233    0.11455
 47 O     0.00376   -0.00440   -0.00537
 48 O    -0.00008    0.02015    0.91693
 49 Pd   -0.00178    0.01842   -0.18498
 50 Pd   -0.00020   -0.03735    0.34048
 51 O    -1.45029   -0.01411   -0.72710
 52 O     1.45061   -0.01407   -0.72728
 53 O     0.00100    0.03996   -1.18222
 54 O     0.00091   -0.00226    1.08345
 55 Pd   -0.00307    0.01369    0.27475
 56 Pd   -0.00039   -0.10417    0.46746
 57 O    -1.19577    0.01106    0.06186
 58 O     1.19475    0.01117    0.06210
 59 O    -0.00232    0.01221   -0.45367
 60 O     0.00249   -0.06032   -0.00094
 61 Pd   -0.00398   -0.02676   -0.07316
 62 Pd   -0.00128   -0.01834    0.00516
 63 O    -0.01115    0.00934    0.00529
 64 O     0.00564    0.00770   -0.00807
 65 O     0.00032    0.00565    0.00642
 66 O    -0.00148    0.01248   -0.00733
 67 Pd    0.02144   -0.01632    0.02188
 68 Pd   -0.00786   -0.00119    0.07041
 69 O    -0.01188   -0.01377   -0.01090
 70 O    -0.03026    0.05869   -0.02886
 71 O    -0.00027   -0.00680   -0.02028
 72 N    -0.08670    0.07858    0.57538
 73 N     0.08363   -0.13993   -0.63753
 74 O     0.05227   -0.00721    0.06265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.043356    2.198155   25.494696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265253    2.071138   24.423746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172506    4.797912   23.015986    ( 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  16:42:11  -4.39   +inf  -346.330387    3      1      
iter:   2  16:45:42  -3.50  -2.90  -347.491756    3      1      
iter:   3  16:49:14  -3.79  -2.00  -346.317257    3      1      
iter:   4  16:52:45  -4.49  -3.31  -346.313846    2      1      
iter:   5  16:56:16  -5.08  -4.25  -346.313491    2      1      
iter:   6  16:59:48  -5.60  -4.25  -346.313497    3      1      
iter:   7  17:03:19  -5.89  -4.54  -346.313502    3      1      
iter:   8  17:06:51  -6.27  -4.13  -346.313294    2      1      
iter:   9  17:10:23  -6.55  -4.43  -346.313343    3      1      
iter:  10  17:13:55  -6.83  -4.40  -346.313200    2      1      
iter:  11  17:17:27  -6.96  -4.46  -346.313222    2      1      
iter:  12  17:20:59  -7.12  -4.87  -346.313183    2      1      
iter:  13  17:24:31  -7.36  -4.85  -346.313222    2      1      
iter:  14  17:28:04  -7.87  -5.01  -346.313209    2      1      

Converged after 14 iterations.

Dipole moment: (-55.036971, -36.633683, -0.321637) |e|*Ang

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

Kinetic:        +31.710023
Potential:     -242.537601
External:        +0.000000
XC:            -156.281819
Entropy (-ST):   -2.189661
Local:          +21.891017
--------------------------
Free energy:   -347.408040
Extrapolated:  -346.313209

Fermi level: -7.13376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17889    0.13577
  0   343     -7.14239    0.11590
  0   344     -7.13311    0.11075
  0   345     -7.07417    0.07895

  1   342     -7.14139    0.23070
  1   343     -7.10670    0.19233
  1   344     -7.09286    0.17740
  1   345     -7.06238    0.14611



Forces in eV/Ang:
  0 O     0.00004   -0.02273    0.92359
  1 Pd   -0.00098   -0.00718   -0.18760
  2 Pd   -0.00007    0.03811    0.34081
  3 O    -1.44010    0.00056   -0.73130
  4 O     1.44038    0.00041   -0.73141
  5 O     0.00025   -0.04969   -1.16754
  6 O     0.00051    0.00339    1.07707
  7 Pd   -0.00490    0.01471    0.28617
  8 Pd   -0.00130    0.13829    0.57068
  9 O    -1.18035    0.00421    0.08068
 10 O     1.17969    0.00472    0.08213
 11 O    -0.00038   -0.00533   -0.44817
 12 O     0.00169    0.00420    0.09265
 13 Pd    0.00215    0.09663   -0.07678
 14 Pd   -0.00081    0.00810   -0.00218
 15 O     0.00518    0.00824    0.00745
 16 O    -0.00717    0.00757    0.00167
 17 O    -0.00310    0.06612   -0.37004
 18 O    -0.00061    0.00720   -0.00007
 19 Pd   -0.00342    0.01338    0.09710
 20 Pd    0.01726   -0.21835   -0.11559
 21 O    -0.11643    0.20998    0.11087
 22 O     0.10938    0.20926    0.10505
 23 O     0.01018   -0.00311   -0.03501
 24 O     0.00045    0.00259    0.89475
 25 Pd   -0.00186   -0.00865   -0.18900
 26 Pd    0.00002   -0.00051    0.34343
 27 O    -1.44801    0.01357   -0.72699
 28 O     1.44831    0.01349   -0.72716
 29 O     0.00158    0.00168   -1.22176
 30 O     0.00077    0.00064    1.12837
 31 Pd   -0.00070   -0.03164    0.28761
 32 Pd    0.00077   -0.01228    0.57439
 33 O    -1.18784   -0.01652    0.05643
 34 O     1.18701   -0.01737    0.05467
 35 O     0.00341    0.00183   -0.47231
 36 O    -0.00448    0.06050   -0.03216
 37 Pd    0.00694   -0.09493   -0.05527
 38 Pd   -0.00099    0.01891    0.00426
 39 O    -0.00773   -0.00596    0.01866
 40 O     0.00840   -0.00824    0.00307
 41 O     0.00721   -0.02733    0.01985
 42 O    -0.00298    0.00454    0.00189
 43 Pd    0.00291    0.02284   -0.01205
 44 Pd   -0.00978   -0.05204   -0.11479
 45 O    -0.06115   -0.08060    0.18235
 46 O     0.02259   -0.13188    0.11629
 47 O     0.00357   -0.00485   -0.00435
 48 O    -0.00008    0.02007    0.91689
 49 Pd   -0.00178    0.01836   -0.18458
 50 Pd   -0.00020   -0.03756    0.34093
 51 O    -1.45013   -0.01416   -0.72690
 52 O     1.45045   -0.01412   -0.72707
 53 O     0.00100    0.03993   -1.18203
 54 O     0.00091   -0.00251    1.08480
 55 Pd   -0.00307    0.01378    0.27570
 56 Pd   -0.00039   -0.10445    0.46863
 57 O    -1.19594    0.01107    0.06222
 58 O     1.19492    0.01119    0.06248
 59 O    -0.00232    0.01202   -0.45339
 60 O     0.00253   -0.06097   -0.00102
 61 Pd   -0.00398   -0.02654   -0.07374
 62 Pd   -0.00125   -0.01814    0.00363
 63 O    -0.01127    0.00941    0.00499
 64 O     0.00576    0.00777   -0.00831
 65 O    -0.00004    0.00570    0.00653
 66 O    -0.00121    0.01261   -0.00759
 67 Pd    0.02105   -0.01587    0.02263
 68 Pd   -0.00770   -0.00044    0.07054
 69 O    -0.01102   -0.01274   -0.01069
 70 O    -0.03047    0.05873   -0.02842
 71 O    -0.00023   -0.00600   -0.01864
 72 N    -0.05186    0.05928    0.42521
 73 N     0.05373   -0.11218   -0.48272
 74 O     0.05084   -0.01214    0.08974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.044221    2.198637   25.492806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.262617    2.069535   24.424579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.173522    4.798540   23.015208    ( 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  19:14:14  -4.04   +inf  -346.427248    4      1      
iter:   2  19:17:45  -2.69  -2.51  -351.611537    3      1      
iter:   3  19:21:17  -2.88  -1.74  -346.749831    4      1      
iter:   4  19:24:48  -3.54  -2.23  -346.347557    4      1      
iter:   5  19:28:19  -4.18  -2.83  -346.321788    3      1      
iter:   6  19:31:50  -4.50  -3.05  -346.313211    3      1      
iter:   7  19:35:22  -5.00  -3.59  -346.312408    2      1      
iter:   8  19:38:54  -5.51  -3.57  -346.311999    2      1      
iter:   9  19:42:26  -5.93  -3.82  -346.311431    3      1      
iter:  10  19:45:59  -6.21  -3.98  -346.311735    2      1      
iter:  11  19:49:31  -6.05  -3.89  -346.311297    3      1      
iter:  12  19:53:03  -5.72  -4.15  -346.311275    3      1      
iter:  13  19:56:35  -6.70  -4.54  -346.311269    2      1      
iter:  14  20:00:04  -6.52  -4.54  -346.311329    3      1      
iter:  15  20:03:33  -6.68  -4.59  -346.311371    2      1      
iter:  16  20:07:02  -7.29  -4.41  -346.311390    2      1      
iter:  17  20:10:32  -7.37  -4.66  -346.311375    2      1      
iter:  18  20:14:01  -7.25  -4.81  -346.311410    2      1      
iter:  19  20:17:31  -7.37  -4.85  -346.311378    2      1      
iter:  20  20:21:00  -7.57  -4.75  -346.311383    2      1      

Converged after 20 iterations.

Dipole moment: (-55.037117, -36.631199, -0.325237) |e|*Ang

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

Kinetic:        +32.375138
Potential:     -243.086336
External:        +0.000000
XC:            -156.401290
Entropy (-ST):   -2.189486
Local:          +21.895848
--------------------------
Free energy:   -347.406126
Extrapolated:  -346.311383

Fermi level: -7.13653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18165    0.13576
  0   343     -7.14517    0.11591
  0   344     -7.13590    0.11076
  0   345     -7.07698    0.07898

  1   342     -7.14421    0.23075
  1   343     -7.10945    0.19231
  1   344     -7.09562    0.17740
  1   345     -7.06509    0.14606



Forces in eV/Ang:
  0 O     0.00004   -0.02272    0.92443
  1 Pd   -0.00099   -0.00709   -0.18804
  2 Pd   -0.00007    0.03809    0.34082
  3 O    -1.44039    0.00062   -0.73179
  4 O     1.44067    0.00047   -0.73191
  5 O     0.00026   -0.04969   -1.16822
  6 O     0.00051    0.00341    1.07626
  7 Pd   -0.00490    0.01478    0.28556
  8 Pd   -0.00130    0.13829    0.57043
  9 O    -1.18038    0.00425    0.08026
 10 O     1.17972    0.00476    0.08172
 11 O    -0.00038   -0.00536   -0.44897
 12 O     0.00166    0.00439    0.09242
 13 Pd    0.00216    0.09644   -0.07784
 14 Pd   -0.00078    0.00801   -0.00271
 15 O     0.00495    0.00824    0.00694
 16 O    -0.00695    0.00757    0.00113
 17 O    -0.00289    0.06614   -0.37157
 18 O    -0.00051    0.00721    0.00049
 19 Pd   -0.00327    0.01370    0.09606
 20 Pd    0.01708   -0.21931   -0.12356
 21 O    -0.11643    0.20986    0.11110
 22 O     0.10924    0.20927    0.10532
 23 O     0.01019   -0.00334   -0.04059
 24 O     0.00045    0.00254    0.89553
 25 Pd   -0.00185   -0.00874   -0.18943
 26 Pd    0.00002   -0.00058    0.34340
 27 O    -1.44830    0.01349   -0.72749
 28 O     1.44861    0.01341   -0.72766
 29 O     0.00159    0.00167   -1.22240
 30 O     0.00077    0.00055    1.12773
 31 Pd   -0.00071   -0.03174    0.28692
 32 Pd    0.00076   -0.01239    0.57407
 33 O    -1.18788   -0.01654    0.05598
 34 O     1.18706   -0.01739    0.05422
 35 O     0.00341    0.00175   -0.47302
 36 O    -0.00451    0.06043   -0.03282
 37 Pd    0.00690   -0.09425   -0.05640
 38 Pd   -0.00100    0.01886    0.00385
 39 O    -0.00788   -0.00587    0.01803
 40 O     0.00854   -0.00814    0.00240
 41 O     0.00714   -0.02757    0.01974
 42 O    -0.00304    0.00446    0.00254
 43 Pd    0.00270    0.02273   -0.01382
 44 Pd   -0.00861   -0.05001   -0.12823
 45 O    -0.06092   -0.08064    0.18251
 46 O     0.02292   -0.13120    0.11720
 47 O     0.00358   -0.00418   -0.00710
 48 O    -0.00008    0.02012    0.91768
 49 Pd   -0.00178    0.01835   -0.18505
 50 Pd   -0.00020   -0.03747    0.34088
 51 O    -1.45040   -0.01414   -0.72744
 52 O     1.45072   -0.01410   -0.72761
 53 O     0.00100    0.03995   -1.18270
 54 O     0.00091   -0.00244    1.08416
 55 Pd   -0.00308    0.01381    0.27508
 56 Pd   -0.00039   -0.10439    0.46823
 57 O    -1.19599    0.01104    0.06176
 58 O     1.19497    0.01116    0.06202
 59 O    -0.00231    0.01213   -0.45413
 60 O     0.00251   -0.06116   -0.00141
 61 Pd   -0.00400   -0.02682   -0.07449
 62 Pd   -0.00126   -0.01802    0.00313
 63 O    -0.01140    0.00934    0.00449
 64 O     0.00589    0.00770   -0.00884
 65 O     0.00006    0.00568    0.00560
 66 O    -0.00124    0.01267   -0.00705
 67 Pd    0.02065   -0.01606    0.02293
 68 Pd   -0.00761   -0.00037    0.06856
 69 O    -0.01031   -0.01182   -0.00993
 70 O    -0.03059    0.05877   -0.02756
 71 O    -0.00019   -0.00644   -0.02124
 72 N    -0.15130    0.11439    0.86606
 73 N     0.13162   -0.15247   -0.91093
 74 O     0.04737   -0.01127    0.10078

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.044369    2.199707   25.494210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260409    2.067692   24.422408    ( 0.0000,  0.0000,  0.0000)
  74 O      3.174565    4.799205   23.014457    ( 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  21:41:44  -4.13   +inf  -346.317253    3      1      
iter:   2  21:45:34  -4.32  -3.22  -346.345473    3      1      
iter:   3  21:49:24  -4.68  -2.83  -346.315109    3      1      
iter:   4  21:53:13  -5.22  -3.85  -346.314756    2      1      
iter:   5  21:57:03  -5.76  -3.81  -346.314798    2      1      
iter:   6  22:00:53  -5.89  -3.89  -346.315377    3      1      
iter:   7  22:04:43  -5.82  -3.57  -346.314445    3      1      
iter:   8  22:08:33  -5.81  -4.04  -346.315532    3      1      
iter:   9  22:12:24  -5.71  -3.40  -346.314074    3      1      
iter:  10  22:16:14  -5.91  -4.14  -346.313925    3      1      
iter:  11  22:20:04  -6.09  -4.39  -346.313813    3      1      
iter:  12  22:23:54  -7.03  -4.55  -346.313924    2      1      
iter:  13  22:27:45  -6.90  -4.41  -346.313769    2      1      
iter:  14  22:31:34  -7.33  -4.44  -346.313785    2      1      
iter:  15  22:35:26  -7.07  -4.28  -346.313771    3      1      
iter:  16  22:39:11  -7.10  -4.54  -346.313770    2      1      
iter:  17  22:42:56  -7.42  -4.73  -346.313777    2      1      

Converged after 17 iterations.

Dipole moment: (-55.037620, -36.635061, -0.319129) |e|*Ang

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

Kinetic:        +31.751385
Potential:     -242.568833
External:        +0.000000
XC:            -156.291099
Entropy (-ST):   -2.189523
Local:          +21.889532
--------------------------
Free energy:   -347.408539
Extrapolated:  -346.313777

Fermi level: -7.13159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17673    0.13577
  0   343     -7.14023    0.11591
  0   344     -7.13097    0.11077
  0   345     -7.07201    0.07896

  1   342     -7.13922    0.23070
  1   343     -7.10449    0.19230
  1   344     -7.09068    0.17739
  1   345     -7.06017    0.14607



Forces in eV/Ang:
  0 O     0.00004   -0.02266    0.92392
  1 Pd   -0.00099   -0.00717   -0.18715
  2 Pd   -0.00007    0.03822    0.34245
  3 O    -1.44036    0.00057   -0.73098
  4 O     1.44065    0.00042   -0.73110
  5 O     0.00028   -0.04968   -1.16806
  6 O     0.00051    0.00350    1.07654
  7 Pd   -0.00491    0.01474    0.28535
  8 Pd   -0.00131    0.13845    0.56984
  9 O    -1.18031    0.00421    0.08013
 10 O     1.17966    0.00472    0.08160
 11 O    -0.00037   -0.00520   -0.44905
 12 O     0.00163    0.00433    0.09214
 13 Pd    0.00217    0.09663   -0.07722
 14 Pd   -0.00078    0.00825   -0.00241
 15 O     0.00532    0.00826    0.00744
 16 O    -0.00732    0.00758    0.00163
 17 O    -0.00287    0.06611   -0.37038
 18 O    -0.00056    0.00715   -0.00038
 19 Pd   -0.00325    0.01300    0.09453
 20 Pd    0.01677   -0.21933   -0.11743
 21 O    -0.11649    0.20984    0.10869
 22 O     0.10935    0.20913    0.10281
 23 O     0.00995   -0.00315   -0.03512
 24 O     0.00045    0.00257    0.89510
 25 Pd   -0.00185   -0.00849   -0.18850
 26 Pd    0.00002   -0.00052    0.34517
 27 O    -1.44832    0.01363   -0.72662
 28 O     1.44862    0.01356   -0.72680
 29 O     0.00158    0.00169   -1.22243
 30 O     0.00076    0.00064    1.12756
 31 Pd   -0.00071   -0.03154    0.28672
 32 Pd    0.00075   -0.01234    0.57368
 33 O    -1.18782   -0.01643    0.05586
 34 O     1.18700   -0.01728    0.05410
 35 O     0.00341    0.00183   -0.47325
 36 O    -0.00450    0.06045   -0.03327
 37 Pd    0.00687   -0.09423   -0.05607
 38 Pd   -0.00099    0.01884    0.00398
 39 O    -0.00775   -0.00594    0.01842
 40 O     0.00844   -0.00822    0.00281
 41 O     0.00706   -0.02774    0.02011
 42 O    -0.00307    0.00446    0.00187
 43 Pd    0.00244    0.02313   -0.01522
 44 Pd   -0.00765   -0.04929   -0.14852
 45 O    -0.06066   -0.08144    0.17935
 46 O     0.02324   -0.13088    0.11495
 47 O     0.00337   -0.00433   -0.00558
 48 O    -0.00009    0.02003    0.91719
 49 Pd   -0.00178    0.01819   -0.18408
 50 Pd   -0.00020   -0.03766    0.34256
 51 O    -1.45043   -0.01423   -0.72655
 52 O     1.45075   -0.01419   -0.72672
 53 O     0.00102    0.03995   -1.18252
 54 O     0.00091   -0.00263    1.08429
 55 Pd   -0.00308    0.01366    0.27484
 56 Pd   -0.00039   -0.10463    0.46773
 57 O    -1.19592    0.01098    0.06163
 58 O     1.19490    0.01110    0.06190
 59 O    -0.00231    0.01190   -0.45436
 60 O     0.00246   -0.06141   -0.00142
 61 Pd   -0.00401   -0.02692   -0.07447
 62 Pd   -0.00127   -0.01827    0.00334
 63 O    -0.01127    0.00939    0.00478
 64 O     0.00576    0.00779   -0.00857
 65 O     0.00017    0.00579    0.00603
 66 O    -0.00120    0.01276   -0.00774
 67 Pd    0.02032   -0.01581    0.01996
 68 Pd   -0.00752    0.00011    0.06695
 69 O    -0.00957   -0.01030   -0.01354
 70 O    -0.03074    0.05902   -0.03082
 71 O    -0.00020   -0.00637   -0.01983
 72 N    -0.03970    0.05631    0.38378
 73 N     0.03149   -0.10194   -0.44185
 74 O     0.04462   -0.01871    0.12743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.045067    2.200369   25.493192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257642    2.065981   24.422385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.175582    4.799851   23.013865    ( 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  00:37:05  -4.23   +inf  -346.387360    3      1      
iter:   2  00:40:56  -2.88  -2.60  -350.273124    3      1      
iter:   3  00:44:46  -3.11  -1.79  -346.460676    4      1      
iter:   4  00:48:37  -3.81  -2.46  -346.326486    4      1      
iter:   5  00:52:27  -4.49  -3.04  -346.317501    2      1      
iter:   6  00:56:18  -4.79  -3.23  -346.314100    3      1      
iter:   7  01:00:08  -5.30  -3.80  -346.313733    2      1      
iter:   8  01:03:57  -5.80  -3.88  -346.313579    2      1      
iter:   9  01:07:47  -6.27  -4.20  -346.313349    3      1      
iter:  10  01:11:32  -6.54  -4.31  -346.313499    2      1      
iter:  11  01:15:22  -6.62  -4.20  -346.313307    3      1      
iter:  12  01:19:06  -6.50  -4.40  -346.313321    2      1      
iter:  13  01:22:56  -7.13  -4.77  -346.313322    2      1      
iter:  14  01:26:40  -7.07  -4.66  -346.313356    3      1      
iter:  15  01:30:30  -7.11  -4.81  -346.313377    2      1      
iter:  16  01:34:16  -7.74  -4.58  -346.313405    2      1      

Converged after 16 iterations.

Dipole moment: (-55.037734, -36.631413, -0.324398) |e|*Ang

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

Kinetic:        +32.062379
Potential:     -242.828782
External:        +0.000000
XC:            -156.347282
Entropy (-ST):   -2.189349
Local:          +21.894954
--------------------------
Free energy:   -347.408079
Extrapolated:  -346.313405

Fermi level: -7.13579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.18085    0.13573
  0   343     -7.14434    0.11586
  0   344     -7.13507    0.11071
  0   345     -7.07636    0.07903

  1   342     -7.14357    0.23086
  1   343     -7.10875    0.19236
  1   344     -7.09488    0.17738
  1   345     -7.06438    0.14608



Forces in eV/Ang:
  0 O     0.00004   -0.02271    0.92478
  1 Pd   -0.00099   -0.00708   -0.18780
  2 Pd   -0.00007    0.03806    0.34145
  3 O    -1.44045    0.00062   -0.73172
  4 O     1.44073    0.00047   -0.73184
  5 O     0.00030   -0.04971   -1.16864
  6 O     0.00051    0.00334    1.07628
  7 Pd   -0.00492    0.01479    0.28537
  8 Pd   -0.00132    0.13822    0.56988
  9 O    -1.18036    0.00424    0.08008
 10 O     1.17971    0.00476    0.08155
 11 O    -0.00037   -0.00541   -0.44867
 12 O     0.00158    0.00410    0.09283
 13 Pd    0.00215    0.09637   -0.07630
 14 Pd   -0.00076    0.00806   -0.00095
 15 O     0.00506    0.00830    0.00771
 16 O    -0.00703    0.00762    0.00187
 17 O    -0.00273    0.06622   -0.36952
 18 O    -0.00057    0.00706    0.00044
 19 Pd   -0.00334    0.01331    0.09230
 20 Pd    0.01707   -0.22001   -0.12720
 21 O    -0.11643    0.20943    0.10801
 22 O     0.10938    0.20863    0.10185
 23 O     0.00926   -0.00328   -0.04325
 24 O     0.00045    0.00254    0.89586
 25 Pd   -0.00184   -0.00878   -0.18924
 26 Pd    0.00002   -0.00058    0.34398
 27 O    -1.44837    0.01345   -0.72746
 28 O     1.44867    0.01337   -0.72764
 29 O     0.00162    0.00168   -1.22301
 30 O     0.00077    0.00057    1.12779
 31 Pd   -0.00071   -0.03179    0.28681
 32 Pd    0.00074   -0.01244    0.57361
 33 O    -1.18786   -0.01663    0.05579
 34 O     1.18704   -0.01748    0.05402
 35 O     0.00343    0.00175   -0.47281
 36 O    -0.00457    0.06047   -0.03285
 37 Pd    0.00684   -0.09381   -0.05438
 38 Pd   -0.00102    0.01877    0.00549
 39 O    -0.00789   -0.00597    0.01878
 40 O     0.00859   -0.00825    0.00316
 41 O     0.00693   -0.02816    0.02182
 42 O    -0.00316    0.00461    0.00242
 43 Pd    0.00195    0.02267   -0.01811
 44 Pd   -0.00723   -0.04740   -0.15641
 45 O    -0.06104   -0.08114    0.17803
 46 O     0.02401   -0.12957    0.11498
 47 O     0.00357   -0.00342   -0.00899
 48 O    -0.00009    0.02012    0.91804
 49 Pd   -0.00177    0.01836   -0.18486
 50 Pd   -0.00020   -0.03744    0.34151
 51 O    -1.45046   -0.01410   -0.72741
 52 O     1.45078   -0.01406   -0.72759
 53 O     0.00105    0.03998   -1.18311
 54 O     0.00091   -0.00239    1.08417
 55 Pd   -0.00308    0.01387    0.27497
 56 Pd   -0.00039   -0.10434    0.46757
 57 O    -1.19595    0.01113    0.06158
 58 O     1.19493    0.01125    0.06184
 59 O    -0.00235    0.01220   -0.45389
 60 O     0.00237   -0.06116   -0.00090
 61 Pd   -0.00400   -0.02687   -0.07284
 62 Pd   -0.00124   -0.01803    0.00475
 63 O    -0.01144    0.00941    0.00513
 64 O     0.00593    0.00782   -0.00826
 65 O     0.00026    0.00584    0.00702
 66 O    -0.00105    0.01280   -0.00679
 67 Pd    0.02004   -0.01562    0.01988
 68 Pd   -0.00736   -0.00033    0.06394
 69 O    -0.00925   -0.00931   -0.01445
 70 O    -0.03042    0.05864   -0.03092
 71 O    -0.00023   -0.00726   -0.02379
 72 N    -0.07321    0.09041    0.57176
 73 N     0.05284   -0.12722   -0.61198
 74 O     0.04127   -0.01616    0.12778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.045594    2.201325   25.493526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254926    2.063978   24.421123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176599    4.800525   23.013294    ( 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  02:53:42  -4.27   +inf  -346.320518    3      1      
iter:   2  02:57:26  -4.00  -3.05  -346.471865    4      1      
iter:   3  03:01:17  -4.20  -2.47  -346.355976    3      1      
iter:   4  03:05:01  -4.62  -2.74  -346.317325    3      1      
iter:   5  03:08:52  -5.26  -3.34  -346.314729    2      1      
iter:   6  03:12:38  -5.90  -4.19  -346.314595    2      1      
iter:   7  03:16:27  -6.28  -4.22  -346.314591    3      1      
iter:   8  03:20:16  -6.63  -4.24  -346.314582    2      1      
iter:   9  03:24:02  -6.27  -4.01  -346.314446    3      1      
iter:  10  03:27:52  -6.25  -4.18  -346.314237    3      1      
iter:  11  03:31:37  -6.88  -4.61  -346.314353    2      1      
iter:  12  03:35:27  -7.10  -4.59  -346.314291    2      1      
iter:  13  03:39:11  -7.47  -4.91  -346.314335    2      1      

Converged after 13 iterations.

Dipole moment: (-55.038178, -36.635211, -0.319122) |e|*Ang

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

Kinetic:        +31.814765
Potential:     -242.621306
External:        +0.000000
XC:            -156.302531
Entropy (-ST):   -2.189335
Local:          +21.889403
--------------------------
Free energy:   -347.409003
Extrapolated:  -346.314335

Fermi level: -7.13168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17673    0.13572
  0   343     -7.14025    0.11587
  0   344     -7.13100    0.11073
  0   345     -7.07212    0.07896

  1   342     -7.13933    0.23071
  1   343     -7.10461    0.19233
  1   344     -7.09078    0.17740
  1   345     -7.06022    0.14604



Forces in eV/Ang:
  0 O     0.00004   -0.02274    0.92362
  1 Pd   -0.00099   -0.00707   -0.18786
  2 Pd   -0.00007    0.03805    0.34107
  3 O    -1.44029    0.00063   -0.73142
  4 O     1.44057    0.00048   -0.73154
  5 O     0.00029   -0.04973   -1.16792
  6 O     0.00050    0.00326    1.07697
  7 Pd   -0.00492    0.01479    0.28527
  8 Pd   -0.00133    0.13813    0.56991
  9 O    -1.18029    0.00425    0.08015
 10 O     1.17965    0.00477    0.08163
 11 O    -0.00037   -0.00542   -0.44922
 12 O     0.00165    0.00394    0.09223
 13 Pd    0.00217    0.09653   -0.07712
 14 Pd   -0.00076    0.00799   -0.00195
 15 O     0.00548    0.00822    0.00723
 16 O    -0.00746    0.00753    0.00148
 17 O    -0.00301    0.06575   -0.37004
 18 O    -0.00053    0.00688   -0.00071
 19 Pd   -0.00309    0.01335    0.09666
 20 Pd    0.01637   -0.22007   -0.11698
 21 O    -0.11625    0.20981    0.11065
 22 O     0.10903    0.20900    0.10453
 23 O     0.00937   -0.00317   -0.03394
 24 O     0.00045    0.00253    0.89464
 25 Pd   -0.00184   -0.00882   -0.18935
 26 Pd    0.00003   -0.00059    0.34357
 27 O    -1.44820    0.01343   -0.72716
 28 O     1.44850    0.01336   -0.72734
 29 O     0.00158    0.00170   -1.22225
 30 O     0.00075    0.00056    1.12861
 31 Pd   -0.00072   -0.03176    0.28678
 32 Pd    0.00074   -0.01248    0.57391
 33 O    -1.18774   -0.01663    0.05588
 34 O     1.18692   -0.01748    0.05412
 35 O     0.00342    0.00175   -0.47318
 36 O    -0.00444    0.06031   -0.03354
 37 Pd    0.00686   -0.09404   -0.05625
 38 Pd   -0.00104    0.01878    0.00404
 39 O    -0.00785   -0.00596    0.01830
 40 O     0.00854   -0.00825    0.00268
 41 O     0.00710   -0.02808    0.02015
 42 O    -0.00315    0.00451    0.00125
 43 Pd    0.00196    0.02216   -0.01329
 44 Pd   -0.00622   -0.04749   -0.17177
 45 O    -0.06070   -0.08201    0.18103
 46 O     0.02418   -0.12960    0.11868
 47 O     0.00311   -0.00499   -0.00349
 48 O    -0.00009    0.02015    0.91686
 49 Pd   -0.00177    0.01839   -0.18497
 50 Pd   -0.00020   -0.03742    0.34112
 51 O    -1.45028   -0.01410   -0.72712
 52 O     1.45060   -0.01406   -0.72729
 53 O     0.00104    0.04000   -1.18230
 54 O     0.00091   -0.00231    1.08491
 55 Pd   -0.00309    0.01384    0.27497
 56 Pd   -0.00039   -0.10425    0.46771
 57 O    -1.19582    0.01112    0.06168
 58 O     1.19480    0.01124    0.06194
 59 O    -0.00231    0.01219   -0.45440
 60 O     0.00240   -0.06115   -0.00107
 61 Pd   -0.00397   -0.02665   -0.07435
 62 Pd   -0.00125   -0.01800    0.00379
 63 O    -0.01138    0.00950    0.00467
 64 O     0.00585    0.00794   -0.00869
 65 O    -0.00008    0.00601    0.00638
 66 O    -0.00110    0.01302   -0.00819
 67 Pd    0.01962   -0.01511    0.02173
 68 Pd   -0.00727    0.00059    0.06946
 69 O    -0.00804   -0.00782   -0.01382
 70 O    -0.03100    0.05910   -0.03005
 71 O    -0.00019   -0.00565   -0.01817
 72 N    -0.03246    0.07101    0.40926
 73 N     0.02543   -0.11978   -0.44095
 74 O     0.03572   -0.02519    0.15406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.046348    2.202152   25.493100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252053    2.061878   24.420617    ( 0.0000,  0.0000,  0.0000)
  74 O      3.177584    4.801148   23.012919    ( 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  05:15:50  -4.34   +inf  -346.329305    3      1      
iter:   2  05:19:41  -3.58  -2.96  -347.244623    3      1      
iter:   3  05:23:31  -3.73  -2.06  -346.336104    3      1      
iter:   4  05:27:18  -4.50  -2.85  -346.315475    3      1      
iter:   5  05:31:08  -5.31  -3.82  -346.314705    2      1      
iter:   6  05:34:54  -5.71  -3.87  -346.314621    2      1      
iter:   7  05:38:44  -6.09  -4.36  -346.314567    2      1      
iter:   8  05:42:33  -6.50  -4.67  -346.314551    2      1      
iter:   9  05:46:23  -6.82  -4.66  -346.314512    2      1      
iter:  10  05:50:13  -6.89  -4.62  -346.314538    2      1      
iter:  11  05:54:03  -7.11  -4.84  -346.314453    2      1      
iter:  12  05:57:53  -7.34  -4.54  -346.314497    2      1      
iter:  13  06:01:43  -7.68  -4.98  -346.314501    2      1      

Converged after 13 iterations.

Dipole moment: (-55.038504, -36.633597, -0.321522) |e|*Ang

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

Kinetic:        +31.894066
Potential:     -242.688335
External:        +0.000000
XC:            -156.317892
Entropy (-ST):   -2.189335
Local:          +21.892328
--------------------------
Free energy:   -347.409169
Extrapolated:  -346.314501

Fermi level: -7.13344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17849    0.13573
  0   343     -7.14196    0.11584
  0   344     -7.13269    0.11070
  0   345     -7.07391    0.07899

  1   342     -7.14112    0.23075
  1   343     -7.10642    0.19238
  1   344     -7.09254    0.17740
  1   345     -7.06200    0.14606



Forces in eV/Ang:
  0 O     0.00004   -0.02265    0.92395
  1 Pd   -0.00099   -0.00711   -0.18776
  2 Pd   -0.00007    0.03820    0.34131
  3 O    -1.44029    0.00059   -0.73182
  4 O     1.44057    0.00044   -0.73194
  5 O     0.00031   -0.04968   -1.16833
  6 O     0.00050    0.00345    1.07739
  7 Pd   -0.00493    0.01479    0.28552
  8 Pd   -0.00134    0.13838    0.57005
  9 O    -1.18018    0.00420    0.08023
 10 O     1.17955    0.00472    0.08172
 11 O    -0.00036   -0.00524   -0.44878
 12 O     0.00160    0.00409    0.09306
 13 Pd    0.00217    0.09632   -0.07624
 14 Pd   -0.00076    0.00832   -0.00131
 15 O     0.00547    0.00825    0.00766
 16 O    -0.00745    0.00755    0.00189
 17 O    -0.00279    0.06627   -0.36962
 18 O    -0.00061    0.00715    0.00030
 19 Pd   -0.00331    0.01319    0.09378
 20 Pd    0.01689   -0.21992   -0.12399
 21 O    -0.11594    0.20941    0.10914
 22 O     0.10893    0.20831    0.10267
 23 O     0.00855   -0.00280   -0.03996
 24 O     0.00045    0.00255    0.89508
 25 Pd   -0.00183   -0.00862   -0.18916
 26 Pd    0.00003   -0.00056    0.34394
 27 O    -1.44825    0.01358   -0.72748
 28 O     1.44855    0.01351   -0.72766
 29 O     0.00159    0.00171   -1.22275
 30 O     0.00075    0.00061    1.12861
 31 Pd   -0.00072   -0.03162    0.28697
 32 Pd    0.00073   -0.01246    0.57397
 33 O    -1.18769   -0.01644    0.05596
 34 O     1.18688   -0.01729    0.05420
 35 O     0.00343    0.00178   -0.47288
 36 O    -0.00445    0.06039   -0.03276
 37 Pd    0.00683   -0.09335   -0.05509
 38 Pd   -0.00104    0.01873    0.00497
 39 O    -0.00785   -0.00584    0.01875
 40 O     0.00854   -0.00814    0.00315
 41 O     0.00717   -0.02850    0.02132
 42 O    -0.00312    0.00451    0.00240
 43 Pd    0.00142    0.02253   -0.01662
 44 Pd   -0.00623   -0.04641   -0.17933
 45 O    -0.06101   -0.08206    0.17938
 46 O     0.02505   -0.12825    0.11807
 47 O     0.00362   -0.00418   -0.00704
 48 O    -0.00009    0.02005    0.91723
 49 Pd   -0.00177    0.01822   -0.18477
 50 Pd   -0.00020   -0.03760    0.34138
 51 O    -1.45034   -0.01421   -0.72742
 52 O     1.45066   -0.01417   -0.72759
 53 O     0.00107    0.03995   -1.18277
 54 O     0.00091   -0.00254    1.08521
 55 Pd   -0.00309    0.01372    0.27510
 56 Pd   -0.00039   -0.10455    0.46767
 57 O    -1.19579    0.01097    0.06174
 58 O     1.19478    0.01109    0.06201
 59 O    -0.00231    0.01199   -0.45405
 60 O     0.00229   -0.06139   -0.00043
 61 Pd   -0.00398   -0.02692   -0.07330
 62 Pd   -0.00124   -0.01829    0.00453
 63 O    -0.01138    0.00936    0.00510
 64 O     0.00582    0.00783   -0.00828
 65 O     0.00007    0.00574    0.00710
 66 O    -0.00112    0.01275   -0.00697
 67 Pd    0.01948   -0.01536    0.02017
 68 Pd   -0.00717   -0.00023    0.06541
 69 O    -0.00772   -0.00649   -0.01512
 70 O    -0.03086    0.05885   -0.03096
 71 O    -0.00022   -0.00682   -0.02189
 72 N    -0.02673    0.08464    0.43400
 73 N     0.05667   -0.11773   -0.46179
 74 O     0.02759   -0.02739    0.16020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.047211    2.203124   25.493022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.249027    2.059526   24.419737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178586    4.801755   23.012871    ( 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  07:43:26  -4.28   +inf  -346.315653    3      1      
iter:   2  07:47:15  -4.51  -3.48  -346.370563    3      1      
iter:   3  07:51:04  -4.68  -2.68  -346.322072    3      1      
iter:   4  07:54:53  -5.20  -3.15  -346.315340    3      1      
iter:   5  07:58:44  -5.75  -4.05  -346.315134    2      1      
iter:   6  08:02:33  -6.11  -4.63  -346.315113    2      1      
iter:   7  08:06:19  -6.40  -4.23  -346.315087    2      1      
iter:   8  08:10:09  -6.78  -4.56  -346.315081    2      1      
iter:   9  08:13:55  -6.57  -4.23  -346.314991    2      1      
iter:  10  08:17:45  -6.82  -5.02  -346.314994    2      1      
iter:  11  08:21:31  -7.10  -5.07  -346.315011    2      1      
iter:  12  08:25:21  -7.77  -5.18  -346.315052    2      1      

Converged after 12 iterations.

Dipole moment: (-55.038841, -36.634502, -0.320511) |e|*Ang

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

Kinetic:        +31.827216
Potential:     -242.636818
External:        +0.000000
XC:            -156.301933
Entropy (-ST):   -2.189284
Local:          +21.891125
--------------------------
Free energy:   -347.409694
Extrapolated:  -346.315052

Fermi level: -7.13289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17793    0.13572
  0   343     -7.14145    0.11587
  0   344     -7.13221    0.11073
  0   345     -7.07341    0.07901

  1   342     -7.14062    0.23081
  1   343     -7.10581    0.19232
  1   344     -7.09197    0.17739
  1   345     -7.06139    0.14600



Forces in eV/Ang:
  0 O     0.00004   -0.02277    0.92399
  1 Pd   -0.00099   -0.00706   -0.18799
  2 Pd   -0.00007    0.03801    0.34083
  3 O    -1.44040    0.00064   -0.73143
  4 O     1.44068    0.00049   -0.73155
  5 O     0.00032   -0.04972   -1.16811
  6 O     0.00050    0.00325    1.07622
  7 Pd   -0.00493    0.01480    0.28564
  8 Pd   -0.00135    0.13812    0.57022
  9 O    -1.18034    0.00425    0.08030
 10 O     1.17971    0.00478    0.08180
 11 O    -0.00035   -0.00548   -0.44894
 12 O     0.00157    0.00389    0.09215
 13 Pd    0.00218    0.09641   -0.07726
 14 Pd   -0.00074    0.00783   -0.00192
 15 O     0.00520    0.00825    0.00716
 16 O    -0.00718    0.00757    0.00142
 17 O    -0.00275    0.06599   -0.36919
 18 O    -0.00054    0.00697   -0.00054
 19 Pd   -0.00305    0.01339    0.09572
 20 Pd    0.01619   -0.22052   -0.11873
 21 O    -0.11630    0.20964    0.10985
 22 O     0.10912    0.20864    0.10342
 23 O     0.00861   -0.00296   -0.03619
 24 O     0.00045    0.00252    0.89501
 25 Pd   -0.00183   -0.00887   -0.18941
 26 Pd    0.00003   -0.00060    0.34336
 27 O    -1.44830    0.01337   -0.72719
 28 O     1.44860    0.01330   -0.72736
 29 O     0.00160    0.00170   -1.22241
 30 O     0.00074    0.00054    1.12799
 31 Pd   -0.00073   -0.03184    0.28704
 32 Pd    0.00071   -0.01256    0.57403
 33 O    -1.18782   -0.01671    0.05600
 34 O     1.18701   -0.01757    0.05424
 35 O     0.00343    0.00174   -0.47302
 36 O    -0.00447    0.06027   -0.03345
 37 Pd    0.00687   -0.09337   -0.05601
 38 Pd   -0.00106    0.01876    0.00438
 39 O    -0.00789   -0.00595    0.01835
 40 O     0.00855   -0.00826    0.00272
 41 O     0.00715   -0.02857    0.02042
 42 O    -0.00318    0.00461    0.00150
 43 Pd    0.00146    0.02216   -0.01444
 44 Pd   -0.00578   -0.04629   -0.18202
 45 O    -0.06076   -0.08267    0.18035
 46 O     0.02525   -0.12811    0.11998
 47 O     0.00331   -0.00454   -0.00495
 48 O    -0.00009    0.02021    0.91724
 49 Pd   -0.00176    0.01841   -0.18503
 50 Pd   -0.00020   -0.03736    0.34089
 51 O    -1.45038   -0.01405   -0.72715
 52 O     1.45070   -0.01401   -0.72732
 53 O     0.00108    0.04001   -1.18250
 54 O     0.00091   -0.00227    1.08421
 55 Pd   -0.00309    0.01394    0.27522
 56 Pd   -0.00040   -0.10424    0.46784
 57 O    -1.19588    0.01120    0.06182
 58 O     1.19487    0.01131    0.06210
 59 O    -0.00230    0.01228   -0.45411
 60 O     0.00225   -0.06127   -0.00099
 61 Pd   -0.00394   -0.02679   -0.07404
 62 Pd   -0.00123   -0.01786    0.00369
 63 O    -0.01142    0.00949    0.00472
 64 O     0.00586    0.00796   -0.00866
 65 O     0.00012    0.00585    0.00687
 66 O    -0.00110    0.01287   -0.00792
 67 Pd    0.01897   -0.01523    0.02127
 68 Pd   -0.00706    0.00040    0.06814
 69 O    -0.00677   -0.00541   -0.01523
 70 O    -0.03096    0.05878   -0.03060
 71 O    -0.00019   -0.00623   -0.01960
 72 N    -0.01291    0.07676    0.36926
 73 N     0.05729   -0.12038   -0.39027
 74 O     0.02239   -0.03297    0.16778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.048047    2.204200   25.493411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246589    2.056963   24.418587    ( 0.0000,  0.0000,  0.0000)
  74 O      3.179601    4.802094   23.013255    ( 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  11:15:19  -4.25   +inf  -346.318512    3      1      
iter:   2  11:19:06  -4.27  -3.19  -346.366987    4      1      
iter:   3  11:22:58  -4.52  -2.72  -346.340039    3      1      
iter:   4  11:26:44  -4.97  -2.83  -346.316330    2      1      
iter:   5  11:30:36  -5.63  -4.10  -346.316043    2      1      
iter:   6  11:34:21  -6.07  -4.24  -346.316193    3      1      
iter:   7  11:38:13  -6.25  -3.86  -346.315962    2      1      
iter:   8  11:42:04  -6.60  -4.40  -346.316019    2      1      
iter:   9  11:45:53  -6.18  -3.88  -346.315955    3      1      
iter:  10  11:49:43  -6.35  -4.18  -346.315777    2      1      
iter:  11  11:53:30  -6.72  -4.80  -346.315786    2      1      
iter:  12  11:57:20  -7.38  -4.86  -346.315769    2      1      
iter:  13  12:01:07  -7.52  -4.92  -346.315797    2      1      

Converged after 13 iterations.

Dipole moment: (-55.039166, -36.636178, -0.317930) |e|*Ang

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

Kinetic:        +31.528682
Potential:     -242.391038
External:        +0.000000
XC:            -156.247683
Entropy (-ST):   -2.189389
Local:          +21.888936
--------------------------
Free energy:   -347.410491
Extrapolated:  -346.315797

Fermi level: -7.13129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17633    0.13572
  0   343     -7.14010    0.11600
  0   344     -7.13088    0.11088
  0   345     -7.07184    0.07902

  1   342     -7.13905    0.23084
  1   343     -7.10401    0.19210
  1   344     -7.09030    0.17731
  1   345     -7.05958    0.14579



Forces in eV/Ang:
  0 O     0.00004   -0.02274    0.92365
  1 Pd   -0.00100   -0.00704   -0.18837
  2 Pd   -0.00007    0.03798    0.34069
  3 O    -1.44075    0.00064   -0.73149
  4 O     1.44103    0.00049   -0.73161
  5 O     0.00033   -0.04966   -1.16771
  6 O     0.00050    0.00325    1.07292
  7 Pd   -0.00493    0.01484    0.28376
  8 Pd   -0.00137    0.13812    0.56870
  9 O    -1.18036    0.00426    0.07974
 10 O     1.17974    0.00479    0.08125
 11 O    -0.00035   -0.00543   -0.44964
 12 O     0.00149    0.00419    0.09175
 13 Pd    0.00223    0.09648   -0.07872
 14 Pd   -0.00073    0.00785   -0.00333
 15 O     0.00537    0.00826    0.00679
 16 O    -0.00738    0.00756    0.00101
 17 O    -0.00245    0.06616   -0.37208
 18 O    -0.00046    0.00707   -0.00007
 19 Pd   -0.00289    0.01339    0.09771
 20 Pd    0.01561   -0.22061   -0.11379
 21 O    -0.11551    0.20980    0.11187
 22 O     0.10815    0.20878    0.10541
 23 O     0.00864   -0.00288   -0.03265
 24 O     0.00045    0.00252    0.89463
 25 Pd   -0.00182   -0.00895   -0.18984
 26 Pd    0.00003   -0.00061    0.34310
 27 O    -1.44863    0.01336   -0.72726
 28 O     1.44893    0.01329   -0.72743
 29 O     0.00161    0.00171   -1.22191
 30 O     0.00074    0.00054    1.12477
 31 Pd   -0.00073   -0.03187    0.28521
 32 Pd    0.00070   -0.01259    0.57251
 33 O    -1.18779   -0.01669    0.05543
 34 O     1.18699   -0.01754    0.05367
 35 O     0.00342    0.00172   -0.47357
 36 O    -0.00457    0.06021   -0.03439
 37 Pd    0.00698   -0.09362   -0.05742
 38 Pd   -0.00104    0.01878    0.00300
 39 O    -0.00780   -0.00590    0.01771
 40 O     0.00843   -0.00822    0.00201
 41 O     0.00749   -0.02858    0.02023
 42 O    -0.00310    0.00449    0.00197
 43 Pd    0.00138    0.02204   -0.01206
 44 Pd   -0.00586   -0.04692   -0.17902
 45 O    -0.05985   -0.08365    0.18196
 46 O     0.02499   -0.12804    0.12213
 47 O     0.00266   -0.00504   -0.00266
 48 O    -0.00009    0.02019    0.91689
 49 Pd   -0.00176    0.01848   -0.18549
 50 Pd   -0.00020   -0.03733    0.34071
 51 O    -1.45070   -0.01404   -0.72722
 52 O     1.45102   -0.01400   -0.72738
 53 O     0.00109    0.03996   -1.18209
 54 O     0.00091   -0.00228    1.08092
 55 Pd   -0.00309    0.01393    0.27337
 56 Pd   -0.00040   -0.10424    0.46632
 57 O    -1.19586    0.01117    0.06125
 58 O     1.19486    0.01128    0.06152
 59 O    -0.00227    0.01224   -0.45496
 60 O     0.00214   -0.06182   -0.00133
 61 Pd   -0.00381   -0.02645   -0.07547
 62 Pd   -0.00129   -0.01791    0.00245
 63 O    -0.01134    0.00946    0.00425
 64 O     0.00572    0.00796   -0.00920
 65 O     0.00032    0.00566    0.00432
 66 O    -0.00122    0.01282   -0.00756
 67 Pd    0.01861   -0.01522    0.02269
 68 Pd   -0.00698    0.00052    0.07136
 69 O    -0.00555   -0.00392   -0.01294
 70 O    -0.03140    0.05888   -0.02789
 71 O    -0.00015   -0.00574   -0.01721
 72 N     0.02465    0.05625    0.18954
 73 N     0.02022   -0.12096   -0.21012
 74 O     0.02056   -0.03696    0.16843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.049217    2.205344   25.493059    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243990    2.053950   24.418180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180712    4.802264   23.013989    ( 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  14:46:25  -3.93   +inf  -346.588331    3      1      
iter:   2  14:50:10  -2.31  -2.30  -359.683663    37     1      
iter:   3  14:53:54  -2.70  -1.54  -346.630907    4      1      
iter:   4  14:57:38  -3.31  -2.34  -346.358350    4      1      
iter:   5  15:01:22  -4.05  -2.79  -346.347234    3      1      
iter:   6  15:05:05  -4.15  -2.80  -346.317795    3      1      
iter:   7  15:08:48  -4.76  -3.61  -346.316850    3      1      
iter:   8  15:12:32  -5.35  -3.92  -346.316681    2      1      
iter:   9  15:16:15  -5.83  -3.98  -346.316564    2      1      
iter:  10  15:19:59  -6.14  -4.24  -346.316485    2      1      
iter:  11  15:23:42  -6.59  -4.24  -346.316351    2      1      
iter:  12  15:27:25  -6.74  -4.32  -346.316348    2      1      
iter:  13  15:31:09  -7.01  -4.43  -346.316270    2      1      
iter:  14  15:34:53  -7.12  -4.48  -346.316266    2      1      
iter:  15  15:38:37  -7.15  -4.24  -346.316182    2      1      
iter:  16  15:42:17  -7.43  -4.68  -346.316195    2      1      

Converged after 16 iterations.

Dipole moment: (-55.039252, -36.634667, -0.321282) |e|*Ang

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

Kinetic:        +31.361969
Potential:     -242.242933
External:        +0.000000
XC:            -156.231833
Entropy (-ST):   -2.189619
Local:          +21.891411
--------------------------
Free energy:   -347.411004
Extrapolated:  -346.316195

Fermi level: -7.13367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17872    0.13572
  0   343     -7.14219    0.11584
  0   344     -7.13293    0.11070
  0   345     -7.07418    0.07900

  1   342     -7.14139    0.23080
  1   343     -7.10661    0.19233
  1   344     -7.09277    0.17740
  1   345     -7.06222    0.14604



Forces in eV/Ang:
  0 O     0.00003   -0.02261    0.92330
  1 Pd   -0.00100   -0.00705   -0.18847
  2 Pd   -0.00007    0.03821    0.33966
  3 O    -1.44032    0.00063   -0.73257
  4 O     1.44060    0.00048   -0.73270
  5 O     0.00034   -0.04962   -1.16812
  6 O     0.00050    0.00347    1.07797
  7 Pd   -0.00495    0.01486    0.28518
  8 Pd   -0.00137    0.13845    0.57007
  9 O    -1.18033    0.00426    0.08015
 10 O     1.17972    0.00479    0.08165
 11 O    -0.00036   -0.00517   -0.44802
 12 O     0.00161    0.00328    0.09248
 13 Pd    0.00211    0.09620   -0.07587
 14 Pd   -0.00070    0.00850    0.00006
 15 O     0.00587    0.00833    0.00779
 16 O    -0.00779    0.00762    0.00189
 17 O    -0.00280    0.06619   -0.36836
 18 O    -0.00046    0.00680   -0.00072
 19 Pd   -0.00289    0.01334    0.09424
 20 Pd    0.01589   -0.22024   -0.11863
 21 O    -0.11569    0.20927    0.11073
 22 O     0.10844    0.20834    0.10401
 23 O     0.00811   -0.00263   -0.03680
 24 O     0.00045    0.00252    0.89450
 25 Pd   -0.00182   -0.00865   -0.18982
 26 Pd    0.00003   -0.00061    0.34230
 27 O    -1.44828    0.01356   -0.72821
 28 O     1.44858    0.01349   -0.72839
 29 O     0.00157    0.00171   -1.22262
 30 O     0.00075    0.00058    1.12935
 31 Pd   -0.00074   -0.03160    0.28686
 32 Pd    0.00071   -0.01258    0.57383
 33 O    -1.18793   -0.01648    0.05594
 34 O     1.18712   -0.01733    0.05417
 35 O     0.00345    0.00170   -0.47209
 36 O    -0.00432    0.06038   -0.03252
 37 Pd    0.00686   -0.09241   -0.05376
 38 Pd   -0.00106    0.01866    0.00644
 39 O    -0.00750   -0.00589    0.01862
 40 O     0.00817   -0.00824    0.00293
 41 O     0.00704   -0.02918    0.02298
 42 O    -0.00328    0.00476    0.00125
 43 Pd    0.00088    0.02251   -0.01529
 44 Pd   -0.00693   -0.04699   -0.15996
 45 O    -0.05970   -0.08308    0.17769
 46 O     0.02537   -0.12606    0.11960
 47 O     0.00336   -0.00418   -0.00398
 48 O    -0.00009    0.02006    0.91657
 49 Pd   -0.00176    0.01818   -0.18547
 50 Pd   -0.00020   -0.03756    0.33969
 51 O    -1.45036   -0.01423   -0.72817
 52 O     1.45067   -0.01419   -0.72835
 53 O     0.00112    0.03992   -1.18250
 54 O     0.00091   -0.00253    1.08589
 55 Pd   -0.00310    0.01365    0.27495
 56 Pd   -0.00038   -0.10457    0.46749
 57 O    -1.19599    0.01095    0.06174
 58 O     1.19498    0.01106    0.06199
 59 O    -0.00233    0.01198   -0.45331
 60 O     0.00219   -0.06084   -0.00064
 61 Pd   -0.00391   -0.02726   -0.07264
 62 Pd   -0.00124   -0.01843    0.00580
 63 O    -0.01116    0.00936    0.00506
 64 O     0.00558    0.00792   -0.00849
 65 O     0.00014    0.00605    0.00730
 66 O    -0.00092    0.01293   -0.00801
 67 Pd    0.01830   -0.01567    0.02118
 68 Pd   -0.00686   -0.00066    0.06962
 69 O    -0.00527   -0.00346   -0.01291
 70 O    -0.03069    0.05722   -0.02764
 71 O    -0.00017   -0.00693   -0.01927
 72 N     0.03075    0.06785    0.19094
 73 N     0.02935   -0.11525   -0.21128
 74 O     0.01402   -0.03670    0.14058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                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         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      3.050852    2.206876   25.492935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241592    2.050290   24.417432    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181838    4.802131   23.015263    ( 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  17:49:59  -4.06   +inf  -346.319176    3      1      
iter:   2  17:53:41  -4.24  -3.23  -346.362534    3      1      
iter:   3  17:57:23  -4.43  -2.76  -346.329852    3      1      
iter:   4  18:01:04  -4.98  -2.98  -346.317408    3      1      
iter:   5  18:04:46  -5.56  -4.06  -346.317156    2      1      
iter:   6  18:08:28  -5.89  -4.40  -346.317149    3      1      
iter:   7  18:12:10  -6.17  -4.16  -346.317114    2      1      
iter:   8  18:15:52  -6.47  -4.35  -346.317067    2      1      
iter:   9  18:19:34  -6.33  -4.07  -346.316966    3      1      
iter:  10  18:23:17  -6.84  -4.60  -346.316892    2      1      
iter:  11  18:26:59  -7.12  -4.70  -346.316973    2      1      
iter:  12  18:30:40  -6.99  -4.72  -346.316937    2      1      
iter:  13  18:34:22  -7.56  -4.67  -346.316954    2      1      

Converged after 13 iterations.

Dipole moment: (-55.039794, -36.635351, -0.320963) |e|*Ang

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

Kinetic:        +31.333134
Potential:     -242.235424
External:        +0.000000
XC:            -156.210858
Entropy (-ST):   -2.189783
Local:          +21.891085
--------------------------
Free energy:   -347.411845
Extrapolated:  -346.316954

Fermi level: -7.13339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.17843    0.13572
  0   343     -7.14204    0.11592
  0   344     -7.13280    0.11078
  0   345     -7.07379    0.07895

  1   342     -7.14102    0.23070
  1   343     -7.10622    0.19222
  1   344     -7.09245    0.17736
  1   345     -7.06184    0.14595


