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

User:   hao@node434.cluster
Date:   Sun Jan 16 17:51:09 2022
Arch:   x86_64
Pid:    19769
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: 108.06 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

                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.196674    3.900782   26.573958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195111    4.212637   25.481446    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188966    4.541754   24.340841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:50  +0.97   +inf  -604.527217    3      1      
iter:   2  18:03:07  -0.05  -0.97  -508.571384    36     1      
iter:   3  18:08:24  +0.43  -1.03  -547.015971    37     1      
iter:   4  18:13:40  -0.29  -1.02  -362.659643    37     1      
iter:   5  18:18:57  -0.83  -1.40  -364.605008    37     1      
iter:   6  18:24:12  -1.44  -1.35  -358.231299    37     1      
iter:   7  18:29:30  -2.00  -1.41  -353.768492    4      1      
iter:   8  18:34:46  -2.21  -1.44  -354.718499    4      1      
iter:   9  18:40:03  -1.81  -1.46  -358.402607    3      1      
iter:  10  18:45:19  -1.80  -1.47  -350.621254    4      1      
iter:  11  18:50:35  -2.24  -1.59  -349.822724    5      1      
iter:  12  18:55:52  -2.16  -1.64  -349.781161    4      1      
iter:  13  19:01:08  -2.14  -1.71  -348.272357    37     1      
iter:  14  19:06:26  -2.10  -1.85  -352.791692    4      1      
iter:  15  19:11:42  -2.50  -1.68  -348.090836    4      1      
iter:  16  19:16:58  -2.23  -1.96  -347.851353    4      1      
iter:  17  19:22:13  -2.39  -2.13  -347.561918    3      1      
iter:  18  19:27:29  -2.72  -2.33  -347.456362    4      1      
iter:  19  19:32:45  -3.01  -2.47  -347.495558    4      1      
iter:  20  19:38:00  -3.38  -2.47  -347.597827    3      1      
iter:  21  19:43:16  -3.52  -2.30  -347.461096    3      1      
iter:  22  19:48:34  -3.32  -2.51  -347.423798    3      1      
iter:  23  19:53:50  -3.30  -2.79  -347.427613    3      1      
iter:  24  19:59:07  -3.53  -2.88  -347.425387    3      1      
iter:  25  20:04:24  -3.76  -2.98  -347.422314    3      1      
iter:  26  20:09:41  -3.96  -3.10  -347.419186    3      1      
iter:  27  20:14:58  -4.35  -3.19  -347.420022    2      1      
iter:  28  20:20:14  -4.41  -3.22  -347.420400    3      1      
iter:  29  20:25:30  -4.60  -3.25  -347.418781    3      1      
iter:  30  20:30:46  -4.80  -3.46  -347.419645    3      1      
iter:  31  20:36:02  -5.02  -3.59  -347.419673    2      1      
iter:  32  20:41:17  -5.18  -3.75  -347.419773    2      1      
iter:  33  20:46:33  -5.30  -3.85  -347.419742    2      1      
iter:  34  20:51:48  -5.39  -3.98  -347.419745    2      1      
iter:  35  20:57:04  -5.57  -4.00  -347.419620    2      1      
iter:  36  21:02:19  -5.77  -4.06  -347.419813    2      1      
iter:  37  21:07:35  -5.94  -4.11  -347.419647    2      1      
iter:  38  21:12:50  -6.10  -4.21  -347.419752    2      1      
iter:  39  21:18:05  -6.20  -4.35  -347.419797    2      1      
iter:  40  21:23:20  -6.34  -4.43  -347.419843    2      1      
iter:  41  21:28:35  -6.55  -4.50  -347.419830    2      1      
iter:  42  21:33:52  -6.66  -4.67  -347.419848    2      1      
iter:  43  21:39:08  -6.77  -4.78  -347.419773    2      1      
iter:  44  21:44:24  -6.95  -4.71  -347.419839    2      1      
iter:  45  21:49:39  -7.11  -4.85  -347.419821    2      1      
iter:  46  21:54:54  -7.16  -4.94  -347.419802    2      1      
iter:  47  22:00:09  -7.34  -5.10  -347.419812    2      1      
iter:  48  22:05:25  -7.47  -5.13  -347.419808    2      1      

Converged after 48 iterations.

Dipole moment: (-55.056556, -36.553981, 0.035402) |e|*Ang

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

Kinetic:        +40.478485
Potential:     -247.757340
External:        +0.000000
XC:            -160.972392
Entropy (-ST):   -2.086282
Local:          +21.874580
--------------------------
Free energy:   -348.462949
Extrapolated:  -347.419808

Fermi level: -6.82827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.87623    0.13726
  0   343     -6.86268    0.13004
  0   344     -6.84330    0.11945
  0   345     -6.82477    0.10917

  1   342     -6.82414    0.21764
  1   343     -6.81019    0.20219
  1   344     -6.79538    0.18600
  1   345     -6.78543    0.17533



Forces in eV/Ang:
  0 O    -0.00012   -0.02035    0.90044
  1 Pd   -0.00067   -0.00738   -0.14582
  2 Pd   -0.00020    0.03896    0.33881
  3 O    -1.44406    0.00067   -0.73006
  4 O     1.44428    0.00060   -0.73035
  5 O     0.00046   -0.03315   -1.18805
  6 O     0.00040   -0.00008    1.08392
  7 Pd   -0.00496    0.01468    0.28402
  8 Pd   -0.00322    0.08190    0.64767
  9 O    -1.18119    0.00494    0.06755
 10 O     1.18094    0.00566    0.06920
 11 O     0.00010   -0.00025   -0.44520
 12 O     0.00202   -0.17929   -0.10204
 13 Pd    0.00016    0.10197   -0.20566
 14 Pd   -0.00017   -0.00709   -0.00267
 15 O    -0.01996    0.01183    0.01433
 16 O     0.01966    0.01150    0.00815
 17 O    -0.00123    0.05469   -0.46699
 18 O     0.00066    0.00173   -0.00504
 19 Pd    0.00232   -0.00344    0.05345
 20 Pd    0.00737   -0.25331   -0.18330
 21 O    -0.16902    0.24312    0.16430
 22 O     0.15650    0.24465    0.15929
 23 O     0.00408    0.00291    0.04551
 24 O     0.00046    0.00222    0.87774
 25 Pd   -0.00045   -0.03324   -0.14875
 26 Pd    0.00013   -0.00053    0.34383
 27 O    -1.45020    0.01383   -0.73067
 28 O     1.45040    0.01380   -0.73078
 29 O     0.00029    0.00222   -1.17009
 30 O     0.00017    0.00053    1.13367
 31 Pd   -0.00056   -0.02597    0.27804
 32 Pd   -0.00159   -0.01747    0.48904
 33 O    -1.19209   -0.01867    0.06127
 34 O     1.19131   -0.01935    0.05889
 35 O     0.00342   -0.00056   -0.49517
 36 O    -0.00031    0.05203    0.20242
 37 Pd    0.00851   -0.06170   -0.09549
 38 Pd    0.00030    0.02971    0.02041
 39 O     0.01787   -0.00143    0.02900
 40 O    -0.01763   -0.00590    0.01349
 41 O    -0.00803   -0.14403   -0.04709
 42 O    -0.00616    0.00812    0.03612
 43 Pd   -0.01658   -0.02203   -0.21512
 44 Pd    0.00709    0.24209   -1.48730
 45 O    -0.11240    0.06413    0.64277
 46 O     0.08779    0.05258    0.59863
 47 O    -0.00400    0.02654    0.06151
 48 O    -0.00025    0.01732    0.89365
 49 Pd   -0.00067    0.04252   -0.14566
 50 Pd   -0.00030   -0.03845    0.33707
 51 O    -1.45273   -0.01441   -0.73016
 52 O     1.45304   -0.01433   -0.73036
 53 O     0.00157    0.02673   -1.20223
 54 O     0.00086    0.00036    1.09348
 55 Pd   -0.00312    0.00839    0.26701
 56 Pd   -0.00113   -0.05132    0.54932
 57 O    -1.20170    0.01386    0.06590
 58 O     1.20083    0.01366    0.06574
 59 O    -0.00171    0.00844   -0.45270
 60 O    -0.00046    0.13288   -0.16493
 61 Pd    0.00476   -0.01604   -0.18045
 62 Pd   -0.00230   -0.01462    0.00220
 63 O     0.02482    0.00143    0.01580
 64 O    -0.03070    0.00402    0.00127
 65 O    -0.00463    0.02462   -0.05127
 66 O     0.00133    0.02469   -0.02066
 67 Pd   -0.00953   -0.02837   -0.10503
 68 Pd    0.00498   -0.01287    0.04845
 69 O    -0.14073   -0.29565    0.50092
 70 O     0.15552   -0.32902    0.49983
 71 O     0.00123   -0.00426    0.03566
 72 N     0.04343   -0.09069    0.26831
 73 N    -0.02392   -0.08014    0.38875
 74 O    -0.02453    0.13558   -0.60331

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.197886    3.897457   26.576094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194998    4.210496   25.486089    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188470    4.543770   24.332108    ( 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  23:23:09  -3.15   +inf  -347.594400    4      1      
iter:   2  23:28:25  -2.65  -2.45  -353.595489    3      1      
iter:   3  23:33:41  -3.04  -1.70  -347.458859    4      1      
iter:   4  23:38:57  -3.77  -2.90  -347.432217    3      1      
iter:   5  23:44:13  -4.13  -3.30  -347.440591    3      1      
iter:   6  23:49:30  -4.42  -2.99  -347.426718    3      1      
iter:   7  23:54:46  -4.73  -3.23  -347.424463    3      1      
iter:   8  00:00:02  -4.95  -3.45  -347.422476    3      1      
iter:   9  00:05:19  -5.04  -3.77  -347.421920    3      1      
iter:  10  00:10:35  -5.21  -3.93  -347.422638    3      1      
iter:  11  00:15:52  -5.27  -3.51  -347.421241    3      1      
iter:  12  00:21:08  -5.16  -3.82  -347.420449    3      1      
iter:  13  00:26:24  -5.58  -3.79  -347.420938    3      1      
iter:  14  00:31:40  -5.88  -3.90  -347.420611    3      1      
iter:  15  00:36:56  -6.16  -4.11  -347.420700    3      1      
iter:  16  00:42:12  -6.28  -4.02  -347.421640    3      1      
iter:  17  00:47:28  -6.25  -3.61  -347.420644    2      1      
iter:  18  00:52:44  -6.46  -4.17  -347.420570    2      1      
iter:  19  00:58:00  -6.94  -4.30  -347.420771    2      1      
iter:  20  01:03:15  -6.82  -4.13  -347.420653    2      1      
iter:  21  01:08:31  -6.81  -4.45  -347.420698    2      1      
iter:  22  01:13:46  -6.74  -4.45  -347.420817    2      1      
iter:  23  01:19:02  -6.74  -4.29  -347.420681    2      1      
iter:  24  01:24:17  -7.40  -4.48  -347.420697    2      1      
iter:  25  01:29:32  -7.56  -4.95  -347.420744    2      1      

Converged after 25 iterations.

Dipole moment: (-55.056512, -36.559788, 0.065421) |e|*Ang

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

Kinetic:        +39.295999
Potential:     -246.829410
External:        +0.000000
XC:            -160.710778
Entropy (-ST):   -2.086222
Local:          +21.866556
--------------------------
Free energy:   -348.463855
Extrapolated:  -347.420744

Fermi level: -6.80315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85110    0.13725
  0   343     -6.83757    0.13004
  0   344     -6.81825    0.11948
  0   345     -6.79970    0.10919

  1   342     -6.79905    0.21767
  1   343     -6.78517    0.20229
  1   344     -6.77019    0.18593
  1   345     -6.76019    0.17520



Forces in eV/Ang:
  0 O    -0.00012   -0.02036    0.90088
  1 Pd   -0.00067   -0.00737   -0.14481
  2 Pd   -0.00020    0.03896    0.34164
  3 O    -1.44426    0.00066   -0.72909
  4 O     1.44448    0.00059   -0.72938
  5 O     0.00047   -0.03316   -1.18798
  6 O     0.00040   -0.00009    1.08234
  7 Pd   -0.00496    0.01467    0.28328
  8 Pd   -0.00322    0.08191    0.64701
  9 O    -1.18113    0.00493    0.06728
 10 O     1.18088    0.00565    0.06892
 11 O     0.00009   -0.00022   -0.44535
 12 O     0.00198   -0.17933   -0.10189
 13 Pd    0.00019    0.10183   -0.20548
 14 Pd   -0.00018   -0.00713   -0.00238
 15 O    -0.01982    0.01178    0.01454
 16 O     0.01950    0.01144    0.00834
 17 O    -0.00105    0.05453   -0.46702
 18 O     0.00066    0.00180   -0.00493
 19 Pd    0.00229   -0.00370    0.04945
 20 Pd    0.00735   -0.25241   -0.18777
 21 O    -0.16883    0.24304    0.16115
 22 O     0.15632    0.24457    0.15612
 23 O     0.00405    0.00160    0.04240
 24 O     0.00046    0.00223    0.87819
 25 Pd   -0.00044   -0.03319   -0.14773
 26 Pd    0.00013   -0.00053    0.34666
 27 O    -1.45042    0.01384   -0.72971
 28 O     1.45061    0.01382   -0.72982
 29 O     0.00030    0.00221   -1.17006
 30 O     0.00017    0.00055    1.13204
 31 Pd   -0.00056   -0.02597    0.27734
 32 Pd   -0.00159   -0.01744    0.48842
 33 O    -1.19200   -0.01864    0.06097
 34 O     1.19122   -0.01932    0.05858
 35 O     0.00342   -0.00055   -0.49526
 36 O    -0.00037    0.05219    0.20238
 37 Pd    0.00854   -0.06172   -0.09512
 38 Pd    0.00030    0.02975    0.02066
 39 O     0.01797   -0.00138    0.02927
 40 O    -0.01774   -0.00585    0.01373
 41 O    -0.00804   -0.14383   -0.04603
 42 O    -0.00617    0.00807    0.03635
 43 Pd   -0.01656   -0.02121   -0.21852
 44 Pd    0.00712    0.24087   -1.48639
 45 O    -0.11198    0.06391    0.63794
 46 O     0.08741    0.05239    0.59395
 47 O    -0.00408    0.02709    0.05632
 48 O    -0.00025    0.01731    0.89410
 49 Pd   -0.00067    0.04246   -0.14463
 50 Pd   -0.00030   -0.03845    0.33993
 51 O    -1.45295   -0.01442   -0.72919
 52 O     1.45326   -0.01433   -0.72939
 53 O     0.00157    0.02675   -1.20216
 54 O     0.00086    0.00035    1.09186
 55 Pd   -0.00312    0.00840    0.26627
 56 Pd   -0.00113   -0.05137    0.54863
 57 O    -1.20163    0.01384    0.06563
 58 O     1.20076    0.01364    0.06546
 59 O    -0.00172    0.00839   -0.45287
 60 O    -0.00049    0.13276   -0.16484
 61 Pd    0.00477   -0.01585   -0.18022
 62 Pd   -0.00230   -0.01461    0.00247
 63 O     0.02493    0.00143    0.01602
 64 O    -0.03082    0.00402    0.00148
 65 O    -0.00446    0.02461   -0.05138
 66 O     0.00130    0.02467   -0.02049
 67 Pd   -0.00952   -0.02881   -0.10872
 68 Pd    0.00496   -0.01347    0.04360
 69 O    -0.14062   -0.29511    0.49650
 70 O     0.15544   -0.32853    0.49542
 71 O     0.00125   -0.00347    0.03275
 72 N     0.04047   -0.14441    0.43033
 73 N    -0.01136    0.22371   -0.78933
 74 O    -0.01073   -0.14078    0.41813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.199605    3.892421   26.581540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194821    4.209788   25.484771    ( 0.0000,  0.0000,  0.0000)
  74 O      3.187829    4.544857   24.325926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:27:38  -3.25   +inf  -347.624225    4      1      
iter:   2  02:32:54  -2.65  -2.44  -353.064003    4      1      
iter:   3  02:38:11  -3.01  -1.71  -347.531340    3      1      
iter:   4  02:43:28  -3.78  -2.58  -347.448018    3      1      
iter:   5  02:48:44  -4.15  -2.92  -347.432298    3      1      
iter:   6  02:54:02  -4.60  -3.36  -347.427641    3      1      
iter:   7  02:59:18  -4.75  -3.29  -347.424760    3      1      
iter:   8  03:04:35  -5.26  -3.44  -347.423578    2      1      
iter:   9  03:09:52  -4.71  -3.44  -347.419539    3      1      
iter:  10  03:15:08  -4.75  -3.72  -347.418496    3      1      
iter:  11  03:20:25  -5.11  -3.92  -347.418192    3      1      
iter:  12  03:25:41  -5.49  -3.98  -347.417927    3      1      
iter:  13  03:30:56  -6.23  -3.90  -347.417769    2      1      
iter:  14  03:36:12  -6.45  -4.08  -347.417968    2      1      
iter:  15  03:41:29  -6.52  -4.20  -347.417708    3      1      
iter:  16  03:46:45  -6.44  -4.32  -347.417711    3      1      
iter:  17  03:52:02  -6.61  -4.29  -347.417555    3      1      
iter:  18  03:57:17  -6.53  -4.39  -347.417644    3      1      
iter:  19  04:02:34  -6.80  -3.95  -347.417446    3      1      
iter:  20  04:07:50  -7.10  -4.51  -347.417497    3      1      
iter:  21  04:13:06  -7.35  -4.65  -347.417432    3      1      
iter:  22  04:18:22  -7.19  -4.75  -347.417462    3      1      
iter:  23  04:23:38  -7.31  -4.78  -347.417438    3      1      
iter:  24  04:28:54  -7.34  -4.83  -347.417446    2      1      
iter:  25  04:34:10  -7.58  -4.48  -347.417418    2      1      

Converged after 25 iterations.

Dipole moment: (-55.056646, -36.560189, 0.066293) |e|*Ang

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

Kinetic:        +37.763639
Potential:     -245.647671
External:        +0.000000
XC:            -160.356831
Entropy (-ST):   -2.086344
Local:          +21.866617
--------------------------
Free energy:   -348.460589
Extrapolated:  -347.417418

Fermi level: -6.80189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84987    0.13727
  0   343     -6.83614    0.12996
  0   344     -6.81669    0.11932
  0   345     -6.79817    0.10905

  1   342     -6.79771    0.21758
  1   343     -6.78373    0.20210
  1   344     -6.76914    0.18616
  1   345     -6.75926    0.17556



Forces in eV/Ang:
  0 O    -0.00012   -0.02033    0.90076
  1 Pd   -0.00067   -0.00731   -0.14342
  2 Pd   -0.00020    0.03904    0.34160
  3 O    -1.44362    0.00071   -0.72885
  4 O     1.44384    0.00064   -0.72914
  5 O     0.00046   -0.03322   -1.18846
  6 O     0.00040   -0.00005    1.08758
  7 Pd   -0.00497    0.01473    0.28558
  8 Pd   -0.00322    0.08207    0.64885
  9 O    -1.18112    0.00498    0.06797
 10 O     1.18087    0.00570    0.06960
 11 O     0.00009   -0.00019   -0.44481
 12 O     0.00205   -0.17886   -0.10159
 13 Pd    0.00011    0.10191   -0.20410
 14 Pd   -0.00017   -0.00691   -0.00157
 15 O    -0.01976    0.01187    0.01502
 16 O     0.01949    0.01154    0.00886
 17 O    -0.00146    0.05450   -0.46367
 18 O     0.00066    0.00172   -0.00591
 19 Pd    0.00233   -0.00364    0.04823
 20 Pd    0.00740   -0.25111   -0.18573
 21 O    -0.16941    0.24290    0.15881
 22 O     0.15700    0.24453    0.15386
 23 O     0.00406    0.00208    0.04328
 24 O     0.00046    0.00220    0.87807
 25 Pd   -0.00045   -0.03319   -0.14631
 26 Pd    0.00013   -0.00060    0.34663
 27 O    -1.44981    0.01384   -0.72945
 28 O     1.45001    0.01381   -0.72956
 29 O     0.00028    0.00226   -1.17053
 30 O     0.00017    0.00051    1.13734
 31 Pd   -0.00056   -0.02596    0.27959
 32 Pd   -0.00158   -0.01757    0.49023
 33 O    -1.19209   -0.01863    0.06172
 34 O     1.19132   -0.01931    0.05933
 35 O     0.00342   -0.00059   -0.49478
 36 O    -0.00024    0.05177    0.20265
 37 Pd    0.00848   -0.06156   -0.09325
 38 Pd    0.00027    0.02956    0.02152
 39 O     0.01800   -0.00146    0.03009
 40 O    -0.01772   -0.00595    0.01462
 41 O    -0.00801   -0.14381   -0.04086
 42 O    -0.00628    0.00822    0.03535
 43 Pd   -0.01659   -0.02114   -0.21808
 44 Pd    0.00713    0.23949   -1.47867
 45 O    -0.11296    0.06406    0.63716
 46 O     0.08824    0.05246    0.59356
 47 O    -0.00406    0.02676    0.05876
 48 O    -0.00025    0.01732    0.89396
 49 Pd   -0.00067    0.04239   -0.14323
 50 Pd   -0.00030   -0.03846    0.33984
 51 O    -1.45231   -0.01446   -0.72895
 52 O     1.45262   -0.01438   -0.72915
 53 O     0.00156    0.02676   -1.20262
 54 O     0.00086    0.00035    1.09725
 55 Pd   -0.00313    0.00833    0.26858
 56 Pd   -0.00113   -0.05140    0.55050
 57 O    -1.20167    0.01378    0.06632
 58 O     1.20080    0.01358    0.06615
 59 O    -0.00172    0.00841   -0.45224
 60 O    -0.00040    0.13267   -0.16442
 61 Pd    0.00473   -0.01612   -0.17849
 62 Pd   -0.00225   -0.01465    0.00322
 63 O     0.02503    0.00143    0.01653
 64 O    -0.03090    0.00404    0.00198
 65 O    -0.00474    0.02462   -0.04924
 66 O     0.00144    0.02466   -0.02151
 67 Pd   -0.00947   -0.02891   -0.10888
 68 Pd    0.00498   -0.01385    0.04418
 69 O    -0.14126   -0.29525    0.49429
 70 O     0.15614   -0.32868    0.49330
 71 O     0.00120   -0.00366    0.03358
 72 N     0.02704    0.13561   -0.44897
 73 N    -0.00594    0.08309   -0.30243
 74 O     0.00076   -0.22914    0.81826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.201147    3.888604   26.584838    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194621    4.208936   25.484820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.187258    4.545636   24.321090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:26  -3.45   +inf  -347.864275    4      1      
iter:   2  05:03:42  -2.17  -2.23  -364.380338    35     1      
iter:   3  05:08:58  -2.64  -1.49  -347.655917    34     1      
iter:   4  05:14:14  -3.06  -2.35  -347.436510    4      1      
iter:   5  05:19:29  -3.76  -3.00  -347.418204    3      1      
iter:   6  05:24:45  -4.53  -3.23  -347.416917    3      1      
iter:   7  05:30:00  -4.80  -3.31  -347.414017    3      1      
iter:   8  05:35:17  -4.85  -3.44  -347.412182    3      1      
iter:   9  05:40:32  -4.95  -3.81  -347.411716    3      1      
iter:  10  05:45:47  -5.16  -3.51  -347.410627    3      1      
iter:  11  05:51:02  -5.52  -3.85  -347.409833    3      1      
iter:  12  05:56:18  -5.59  -3.81  -347.410338    3      1      
iter:  13  06:01:33  -5.76  -3.85  -347.409880    3      1      
iter:  14  06:06:48  -5.92  -4.04  -347.409773    3      1      
iter:  15  06:12:03  -6.61  -4.18  -347.409729    2      1      
iter:  16  06:17:18  -6.60  -4.10  -347.409623    3      1      
iter:  17  06:22:34  -6.35  -4.36  -347.409576    3      1      
iter:  18  06:27:50  -6.49  -4.38  -347.409821    3      1      
iter:  19  06:33:07  -6.57  -4.26  -347.409617    3      1      
iter:  20  06:38:27  -6.82  -4.54  -347.409625    3      1      
iter:  21  06:43:42  -7.41  -4.46  -347.409587    2      1      

Converged after 21 iterations.

Dipole moment: (-55.056870, -36.562326, 0.080875) |e|*Ang

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

Kinetic:        +36.662405
Potential:     -244.777901
External:        +0.000000
XC:            -160.109163
Entropy (-ST):   -2.086255
Local:          +21.858199
--------------------------
Free energy:   -348.452715
Extrapolated:  -347.409587

Fermi level: -6.79017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83815    0.13726
  0   343     -6.82453    0.13001
  0   344     -6.80513    0.11940
  0   345     -6.78660    0.10912

  1   342     -6.78603    0.21762
  1   343     -6.77209    0.20218
  1   344     -6.75733    0.18606
  1   345     -6.74740    0.17541



Forces in eV/Ang:
  0 O    -0.00012   -0.02031    0.89996
  1 Pd   -0.00067   -0.00732   -0.14389
  2 Pd   -0.00020    0.03898    0.34019
  3 O    -1.44364    0.00071   -0.72895
  4 O     1.44386    0.00064   -0.72924
  5 O     0.00047   -0.03318   -1.18847
  6 O     0.00040   -0.00006    1.08488
  7 Pd   -0.00497    0.01471    0.28409
  8 Pd   -0.00322    0.08197    0.64717
  9 O    -1.18112    0.00496    0.06760
 10 O     1.18087    0.00568    0.06924
 11 O     0.00009   -0.00020   -0.44559
 12 O     0.00201   -0.17907   -0.10288
 13 Pd    0.00014    0.10196   -0.20505
 14 Pd   -0.00017   -0.00707   -0.00239
 15 O    -0.01977    0.01182    0.01452
 16 O     0.01949    0.01148    0.00836
 17 O    -0.00130    0.05441   -0.46422
 18 O     0.00066    0.00155   -0.00619
 19 Pd    0.00233   -0.00359    0.05136
 20 Pd    0.00736   -0.25074   -0.17883
 21 O    -0.16903    0.24294    0.16114
 22 O     0.15654    0.24451    0.15618
 23 O     0.00406    0.00292    0.04817
 24 O     0.00046    0.00220    0.87726
 25 Pd   -0.00045   -0.03321   -0.14681
 26 Pd    0.00013   -0.00056    0.34520
 27 O    -1.44982    0.01381   -0.72957
 28 O     1.45002    0.01379   -0.72968
 29 O     0.00030    0.00226   -1.17056
 30 O     0.00017    0.00050    1.13463
 31 Pd   -0.00056   -0.02601    0.27804
 32 Pd   -0.00159   -0.01753    0.48856
 33 O    -1.19204   -0.01866    0.06133
 34 O     1.19127   -0.01934    0.05894
 35 O     0.00342   -0.00059   -0.49554
 36 O    -0.00030    0.05198    0.20126
 37 Pd    0.00850   -0.06149   -0.09439
 38 Pd    0.00028    0.02967    0.02070
 39 O     0.01800   -0.00143    0.02943
 40 O    -0.01774   -0.00590    0.01392
 41 O    -0.00796   -0.14366   -0.04248
 42 O    -0.00624    0.00829    0.03521
 43 Pd   -0.01656   -0.02102   -0.21337
 44 Pd    0.00722    0.23963   -1.47525
 45 O    -0.11269    0.06403    0.63972
 46 O     0.08804    0.05246    0.59591
 47 O    -0.00411    0.02646    0.06411
 48 O    -0.00025    0.01729    0.89315
 49 Pd   -0.00067    0.04243   -0.14372
 50 Pd   -0.00030   -0.03844    0.33843
 51 O    -1.45232   -0.01443   -0.72907
 52 O     1.45263   -0.01435   -0.72927
 53 O     0.00157    0.02673   -1.20262
 54 O     0.00086    0.00037    1.09456
 55 Pd   -0.00313    0.00840    0.26708
 56 Pd   -0.00113   -0.05134    0.54875
 57 O    -1.20163    0.01383    0.06596
 58 O     1.20076    0.01363    0.06579
 59 O    -0.00174    0.00842   -0.45304
 60 O    -0.00046    0.13269   -0.16568
 61 Pd    0.00475   -0.01624   -0.17956
 62 Pd   -0.00226   -0.01459    0.00245
 63 O     0.02497    0.00145    0.01605
 64 O    -0.03084    0.00404    0.00151
 65 O    -0.00469    0.02469   -0.04943
 66 O     0.00144    0.02475   -0.02185
 67 Pd   -0.00948   -0.02912   -0.10480
 68 Pd    0.00499   -0.01412    0.05021
 69 O    -0.14099   -0.29539    0.49725
 70 O     0.15581   -0.32880    0.49625
 71 O     0.00121   -0.00419    0.03793
 72 N     0.01619    0.26590   -0.85830
 73 N     0.00285    0.04884   -0.22347
 74 O     0.00595   -0.31161    1.15515

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.202793    3.884527   26.588098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194394    4.207794   25.485697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.186672    4.546707   24.315156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:23:33  -3.44   +inf  -347.633810    4      1      
iter:   2  07:28:50  -2.48  -2.38  -356.343708    3      1      
iter:   3  07:34:07  -2.91  -1.63  -347.457599    4      1      
iter:   4  07:39:23  -3.49  -2.69  -347.409882    3      1      
iter:   5  07:44:40  -4.13  -3.19  -347.403815    3      1      
iter:   6  07:49:57  -4.71  -3.21  -347.401438    3      1      
iter:   7  07:55:13  -4.96  -3.46  -347.400113    3      1      
iter:   8  08:00:30  -5.12  -3.48  -347.398121    3      1      
iter:   9  08:05:46  -4.98  -3.79  -347.397542    3      1      
iter:  10  08:11:02  -4.98  -3.65  -347.396568    3      1      
iter:  11  08:16:16  -5.85  -3.96  -347.396865    3      1      
iter:  12  08:21:32  -5.75  -3.54  -347.396550    3      1      
iter:  13  08:26:47  -5.69  -3.91  -347.396116    3      1      
iter:  14  08:32:03  -5.98  -4.21  -347.395991    3      1      
iter:  15  08:37:18  -6.81  -4.28  -347.396024    2      1      
iter:  16  08:42:36  -6.57  -4.37  -347.395925    3      1      
iter:  17  08:47:53  -6.41  -4.20  -347.395831    3      1      
iter:  18  08:53:08  -7.01  -4.35  -347.396081    2      1      
iter:  19  08:58:23  -7.03  -4.32  -347.395898    3      1      
iter:  20  09:03:39  -7.19  -4.51  -347.395907    2      1      
iter:  21  09:08:56  -7.30  -4.80  -347.395928    3      1      
iter:  22  09:14:12  -7.66  -4.85  -347.395910    2      1      

Converged after 22 iterations.

Dipole moment: (-55.056924, -36.563899, 0.088685) |e|*Ang

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

Kinetic:        +35.656974
Potential:     -244.007318
External:        +0.000000
XC:            -159.862462
Entropy (-ST):   -2.086296
Local:          +21.860044
--------------------------
Free energy:   -348.439058
Extrapolated:  -347.395910

Fermi level: -6.78379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83180    0.13728
  0   343     -6.81823    0.13006
  0   344     -6.79893    0.11950
  0   345     -6.78034    0.10920

  1   342     -6.77970    0.21768
  1   343     -6.76573    0.20221
  1   344     -6.75084    0.18594
  1   345     -6.74092    0.17530



Forces in eV/Ang:
  0 O    -0.00012   -0.02025    0.90064
  1 Pd   -0.00067   -0.00713   -0.14399
  2 Pd   -0.00020    0.03916    0.34158
  3 O    -1.44438    0.00084   -0.72882
  4 O     1.44461    0.00077   -0.72911
  5 O     0.00047   -0.03315   -1.18800
  6 O     0.00040    0.00011    1.08222
  7 Pd   -0.00497    0.01491    0.28330
  8 Pd   -0.00322    0.08222    0.64692
  9 O    -1.18117    0.00514    0.06736
 10 O     1.18092    0.00586    0.06900
 11 O     0.00009    0.00001   -0.44561
 12 O     0.00198   -0.17913   -0.10219
 13 Pd    0.00019    0.10207   -0.20570
 14 Pd   -0.00018   -0.00691   -0.00290
 15 O    -0.01973    0.01197    0.01450
 16 O     0.01942    0.01164    0.00830
 17 O    -0.00107    0.05458   -0.46734
 18 O     0.00066    0.00164   -0.00559
 19 Pd    0.00227   -0.00348    0.04955
 20 Pd    0.00731   -0.25099   -0.18345
 21 O    -0.16843    0.24288    0.16052
 22 O     0.15594    0.24443    0.15550
 23 O     0.00404    0.00195    0.04560
 24 O     0.00046    0.00212    0.87795
 25 Pd   -0.00045   -0.03319   -0.14684
 26 Pd    0.00013   -0.00074    0.34660
 27 O    -1.45059    0.01383   -0.72938
 28 O     1.45079    0.01381   -0.72949
 29 O     0.00029    0.00221   -1.17009
 30 O     0.00017    0.00035    1.13194
 31 Pd   -0.00056   -0.02599    0.27730
 32 Pd   -0.00159   -0.01777    0.48832
 33 O    -1.19208   -0.01864    0.06107
 34 O     1.19131   -0.01932    0.05868
 35 O     0.00341   -0.00078   -0.49553
 36 O    -0.00035    0.05198    0.20192
 37 Pd    0.00854   -0.06153   -0.09544
 38 Pd    0.00031    0.02951    0.02018
 39 O     0.01805   -0.00140    0.02916
 40 O    -0.01782   -0.00587    0.01365
 41 O    -0.00802   -0.14370   -0.04691
 42 O    -0.00613    0.00815    0.03574
 43 Pd   -0.01646   -0.02085   -0.21559
 44 Pd    0.00728    0.23947   -1.48087
 45 O    -0.11204    0.06357    0.63777
 46 O     0.08747    0.05200    0.59391
 47 O    -0.00421    0.02690    0.06027
 48 O    -0.00025    0.01731    0.89373
 49 Pd   -0.00067    0.04222   -0.14381
 50 Pd   -0.00030   -0.03845    0.33974
 51 O    -1.45307   -0.01459   -0.72893
 52 O     1.45338   -0.01450   -0.72913
 53 O     0.00157    0.02674   -1.20214
 54 O     0.00086    0.00036    1.09219
 55 Pd   -0.00312    0.00818    0.26628
 56 Pd   -0.00113   -0.05135    0.54859
 57 O    -1.20168    0.01363    0.06571
 58 O     1.20081    0.01342    0.06554
 59 O    -0.00171    0.00839   -0.45314
 60 O    -0.00048    0.13278   -0.16514
 61 Pd    0.00477   -0.01634   -0.18040
 62 Pd   -0.00231   -0.01457    0.00206
 63 O     0.02503    0.00126    0.01599
 64 O    -0.03092    0.00385    0.00144
 65 O    -0.00439    0.02462   -0.05190
 66 O     0.00124    0.02477   -0.02121
 67 Pd   -0.00951   -0.02940   -0.10709
 68 Pd    0.00495   -0.01398    0.04599
 69 O    -0.14048   -0.29485    0.49558
 70 O     0.15531   -0.32825    0.49455
 71 O     0.00123   -0.00365    0.03573
 72 N    -0.00222    0.35538   -1.21834
 73 N     0.01800    0.06546   -0.34171
 74 O     0.01156   -0.43787    1.61907

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.204177    3.880460   26.591689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194142    4.207593   25.484760    ( 0.0000,  0.0000,  0.0000)
  74 O      3.186163    4.547115   24.310976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:22  -3.62   +inf  -347.429067    4      1      
iter:   2  09:58:39  -3.31  -2.75  -348.546230    4      1      
iter:   3  10:03:56  -3.58  -2.02  -347.476083    3      1      
iter:   4  10:09:13  -4.17  -2.59  -347.389483    3      1      
iter:   5  10:14:30  -4.70  -3.48  -347.386655    3      1      
iter:   6  10:19:47  -5.04  -3.67  -347.385890    3      1      
iter:   7  10:25:04  -5.06  -3.43  -347.384119    3      1      
iter:   8  10:30:21  -5.58  -3.69  -347.384104    3      1      
iter:   9  10:35:36  -5.06  -3.52  -347.382374    3      1      
iter:  10  10:40:52  -5.28  -3.90  -347.381967    3      1      
iter:  11  10:46:07  -5.47  -4.10  -347.381946    3      1      
iter:  12  10:51:23  -6.17  -4.19  -347.381786    2      1      
iter:  13  10:56:39  -6.12  -4.20  -347.381711    3      1      
iter:  14  11:01:57  -6.50  -4.05  -347.381686    2      1      
iter:  15  11:07:12  -6.89  -4.39  -347.381714    3      1      
iter:  16  11:12:28  -6.99  -4.46  -347.381606    3      1      
iter:  17  11:17:44  -7.06  -4.55  -347.381660    3      1      
iter:  18  11:23:00  -7.01  -4.49  -347.381583    3      1      
iter:  19  11:28:15  -7.11  -4.84  -347.381584    3      1      
iter:  20  11:33:31  -7.51  -4.89  -347.381582    2      1      

Converged after 20 iterations.

Dipole moment: (-55.057096, -36.564172, 0.089222) |e|*Ang

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

Kinetic:        +34.607407
Potential:     -243.183166
External:        +0.000000
XC:            -159.624170
Entropy (-ST):   -2.086330
Local:          +21.861512
--------------------------
Free energy:   -348.424747
Extrapolated:  -347.381582

Fermi level: -6.78338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83137    0.13727
  0   343     -6.81780    0.13005
  0   344     -6.79848    0.11948
  0   345     -6.77989    0.10917

  1   342     -6.77928    0.21766
  1   343     -6.76529    0.20218
  1   344     -6.75046    0.18597
  1   345     -6.74055    0.17534



Forces in eV/Ang:
  0 O    -0.00012   -0.02036    0.89970
  1 Pd   -0.00067   -0.00741   -0.14419
  2 Pd   -0.00020    0.03891    0.34092
  3 O    -1.44401    0.00065   -0.72921
  4 O     1.44424    0.00058   -0.72950
  5 O     0.00047   -0.03316   -1.18780
  6 O     0.00040   -0.00012    1.08349
  7 Pd   -0.00497    0.01464    0.28351
  8 Pd   -0.00322    0.08186    0.64721
  9 O    -1.18114    0.00491    0.06726
 10 O     1.18089    0.00563    0.06890
 11 O     0.00010   -0.00025   -0.44561
 12 O     0.00200   -0.17927   -0.10225
 13 Pd    0.00018    0.10181   -0.20594
 14 Pd   -0.00018   -0.00719   -0.00288
 15 O    -0.01978    0.01176    0.01445
 16 O     0.01947    0.01143    0.00826
 17 O    -0.00107    0.05441   -0.46715
 18 O     0.00065    0.00171   -0.00547
 19 Pd    0.00228   -0.00351    0.05100
 20 Pd    0.00727   -0.25083   -0.18071
 21 O    -0.16844    0.24289    0.16229
 22 O     0.15593    0.24440    0.15726
 23 O     0.00404    0.00216    0.04695
 24 O     0.00046    0.00222    0.87700
 25 Pd   -0.00045   -0.03321   -0.14716
 26 Pd    0.00013   -0.00051    0.34593
 27 O    -1.45016    0.01381   -0.72987
 28 O     1.45035    0.01379   -0.72998
 29 O     0.00029    0.00222   -1.16990
 30 O     0.00017    0.00055    1.13325
 31 Pd   -0.00056   -0.02601    0.27751
 32 Pd   -0.00158   -0.01743    0.48860
 33 O    -1.19202   -0.01866    0.06096
 34 O     1.19125   -0.01934    0.05857
 35 O     0.00341   -0.00053   -0.49549
 36 O    -0.00033    0.05212    0.20186
 37 Pd    0.00852   -0.06146   -0.09545
 38 Pd    0.00031    0.02977    0.02017
 39 O     0.01809   -0.00140    0.02909
 40 O    -0.01785   -0.00587    0.01355
 41 O    -0.00802   -0.14353   -0.04672
 42 O    -0.00613    0.00807    0.03591
 43 Pd   -0.01640   -0.02078   -0.21374
 44 Pd    0.00727    0.23935   -1.47930
 45 O    -0.11174    0.06368    0.63875
 46 O     0.08720    0.05214    0.59462
 47 O    -0.00427    0.02683    0.06166
 48 O    -0.00025    0.01733    0.89291
 49 Pd   -0.00067    0.04252   -0.14402
 50 Pd   -0.00030   -0.03842    0.33920
 51 O    -1.45269   -0.01438   -0.72933
 52 O     1.45300   -0.01430   -0.72953
 53 O     0.00157    0.02674   -1.20198
 54 O     0.00086    0.00038    1.09299
 55 Pd   -0.00312    0.00846    0.26650
 56 Pd   -0.00113   -0.05132    0.54884
 57 O    -1.20165    0.01389    0.06561
 58 O     1.20078    0.01368    0.06545
 59 O    -0.00170    0.00841   -0.45312
 60 O    -0.00048    0.13277   -0.16515
 61 Pd    0.00476   -0.01617   -0.18058
 62 Pd   -0.00230   -0.01456    0.00195
 63 O     0.02500    0.00147    0.01593
 64 O    -0.03088    0.00406    0.00139
 65 O    -0.00450    0.02464   -0.05167
 66 O     0.00125    0.02476   -0.02111
 67 Pd   -0.00949   -0.02944   -0.10532
 68 Pd    0.00496   -0.01388    0.04844
 69 O    -0.14035   -0.29485    0.49773
 70 O     0.15515   -0.32822    0.49664
 71 O     0.00123   -0.00380    0.03703
 72 N    -0.00674    0.47860   -1.75425
 73 N     0.02816   -0.04490   -0.02409
 74 O     0.01161   -0.49857    1.85476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.205345    3.877503   26.592755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193812    4.207238   25.486279    ( 0.0000,  0.0000,  0.0000)
  74 O      3.185691    4.547012   24.308195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:11:32  -4.09   +inf  -347.378623    3      1      
iter:   2  12:16:48  -4.13  -3.17  -347.538000    3      1      
iter:   3  12:22:06  -4.36  -2.44  -347.389437    3      1      
iter:   4  12:27:24  -4.91  -2.98  -347.373883    3      1      
iter:   5  12:32:40  -5.46  -3.90  -347.373832    3      1      
iter:   6  12:37:57  -5.41  -3.70  -347.373314    3      1      
iter:   7  12:43:14  -5.61  -3.90  -347.373412    3      1      
iter:   8  12:48:30  -5.73  -3.80  -347.372690    3      1      
iter:   9  12:53:45  -6.04  -4.18  -347.373052    3      1      
iter:  10  12:59:02  -6.21  -4.16  -347.372739    2      1      
iter:  11  13:04:17  -6.27  -4.19  -347.372745    3      1      
iter:  12  13:09:33  -6.24  -4.46  -347.372729    3      1      
iter:  13  13:14:50  -6.77  -4.26  -347.372685    2      1      
iter:  14  13:20:06  -7.20  -4.66  -347.372655    3      1      
iter:  15  13:25:21  -7.13  -4.68  -347.372792    2      1      
iter:  16  13:30:37  -7.07  -4.55  -347.372666    2      1      
iter:  17  13:35:53  -7.54  -4.88  -347.372694    2      1      

Converged after 17 iterations.

Dipole moment: (-55.057230, -36.565404, 0.096447) |e|*Ang

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

Kinetic:        +34.171636
Potential:     -242.839866
External:        +0.000000
XC:            -159.520302
Entropy (-ST):   -2.086319
Local:          +21.858998
--------------------------
Free energy:   -348.415853
Extrapolated:  -347.372694

Fermi level: -6.77717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82516    0.13727
  0   343     -6.81155    0.13002
  0   344     -6.79219    0.11944
  0   345     -6.77363    0.10914

  1   342     -6.77306    0.21766
  1   343     -6.75909    0.20219
  1   344     -6.74427    0.18600
  1   345     -6.73434    0.17535



Forces in eV/Ang:
  0 O    -0.00012   -0.02033    0.89922
  1 Pd   -0.00067   -0.00738   -0.14464
  2 Pd   -0.00020    0.03898    0.34040
  3 O    -1.44388    0.00067   -0.72954
  4 O     1.44410    0.00060   -0.72983
  5 O     0.00047   -0.03315   -1.18796
  6 O     0.00040   -0.00004    1.08404
  7 Pd   -0.00497    0.01468    0.28403
  8 Pd   -0.00322    0.08198    0.64762
  9 O    -1.18107    0.00494    0.06746
 10 O     1.18082    0.00566    0.06910
 11 O     0.00010   -0.00016   -0.44496
 12 O     0.00201   -0.17908   -0.10199
 13 Pd    0.00017    0.10178   -0.20552
 14 Pd   -0.00018   -0.00707   -0.00261
 15 O    -0.01984    0.01181    0.01456
 16 O     0.01954    0.01148    0.00838
 17 O    -0.00116    0.05436   -0.46617
 18 O     0.00065    0.00169   -0.00588
 19 Pd    0.00230   -0.00333    0.05225
 20 Pd    0.00729   -0.25034   -0.18013
 21 O    -0.16875    0.24304    0.16350
 22 O     0.15623    0.24455    0.15847
 23 O     0.00403    0.00237    0.04780
 24 O     0.00046    0.00222    0.87655
 25 Pd   -0.00045   -0.03314   -0.14756
 26 Pd    0.00013   -0.00053    0.34545
 27 O    -1.45004    0.01387   -0.73016
 28 O     1.45024    0.01385   -0.73027
 29 O     0.00029    0.00222   -1.17007
 30 O     0.00017    0.00054    1.13368
 31 Pd   -0.00056   -0.02594    0.27804
 32 Pd   -0.00158   -0.01747    0.48902
 33 O    -1.19197   -0.01861    0.06117
 34 O     1.19119   -0.01929    0.05879
 35 O     0.00342   -0.00056   -0.49488
 36 O    -0.00031    0.05202    0.20219
 37 Pd    0.00851   -0.06146   -0.09518
 38 Pd    0.00031    0.02970    0.02036
 39 O     0.01796   -0.00139    0.02922
 40 O    -0.01771   -0.00586    0.01371
 41 O    -0.00801   -0.14351   -0.04601
 42 O    -0.00616    0.00810    0.03559
 43 Pd   -0.01645   -0.02047   -0.21230
 44 Pd    0.00740    0.23946   -1.48270
 45 O    -0.11201    0.06374    0.63940
 46 O     0.08748    0.05222    0.59510
 47 O    -0.00437    0.02678    0.06173
 48 O    -0.00025    0.01730    0.89242
 49 Pd   -0.00067    0.04242   -0.14444
 50 Pd   -0.00030   -0.03848    0.33867
 51 O    -1.45258   -0.01445   -0.72963
 52 O     1.45288   -0.01437   -0.72983
 53 O     0.00157    0.02673   -1.20211
 54 O     0.00086    0.00032    1.09357
 55 Pd   -0.00312    0.00837    0.26701
 56 Pd   -0.00113   -0.05140    0.54925
 57 O    -1.20158    0.01380    0.06581
 58 O     1.20071    0.01360    0.06565
 59 O    -0.00171    0.00835   -0.45248
 60 O    -0.00047    0.13268   -0.16477
 61 Pd    0.00475   -0.01615   -0.18029
 62 Pd   -0.00230   -0.01461    0.00229
 63 O     0.02492    0.00141    0.01601
 64 O    -0.03080    0.00400    0.00148
 65 O    -0.00459    0.02468   -0.05114
 66 O     0.00130    0.02477   -0.02155
 67 Pd   -0.00949   -0.02994   -0.10380
 68 Pd    0.00496   -0.01412    0.04956
 69 O    -0.14059   -0.29497    0.49918
 70 O     0.15539   -0.32832    0.49802
 71 O     0.00123   -0.00393    0.03803
 72 N    -0.00297    0.47866   -1.77831
 73 N     0.04511   -0.01851   -0.21914
 74 O     0.01017   -0.55522    2.09204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.206513    3.874545   26.594106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193518    4.207353   25.486577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.185216    4.546416   24.307081    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:34:03  -4.32   +inf  -347.379496    3      1      
iter:   2  14:39:19  -3.71  -3.00  -347.981344    3      1      
iter:   3  14:44:34  -4.01  -2.15  -347.374954    3      1      
iter:   4  14:49:50  -4.77  -3.23  -347.367813    3      1      
iter:   5  14:55:05  -5.30  -3.98  -347.367125    3      1      
iter:   6  15:00:20  -5.70  -4.23  -347.367079    3      1      
iter:   7  15:05:36  -5.75  -3.89  -347.366699    3      1      
iter:   8  15:10:51  -5.80  -4.16  -347.366622    3      1      
iter:   9  15:16:07  -6.13  -4.19  -347.366657    3      1      
iter:  10  15:21:24  -6.62  -4.41  -347.366534    2      1      
iter:  11  15:26:40  -6.63  -4.47  -347.366562    3      1      
iter:  12  15:31:57  -6.92  -4.37  -347.366604    2      1      
iter:  13  15:37:13  -6.99  -4.35  -347.366517    3      1      
iter:  14  15:42:29  -7.03  -4.64  -347.366511    2      1      
iter:  15  15:47:45  -7.39  -4.84  -347.366529    2      1      
iter:  16  15:53:03  -7.72  -4.66  -347.366494    2      1      

Converged after 16 iterations.

Dipole moment: (-55.057396, -36.565457, 0.097957) |e|*Ang

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

Kinetic:        +33.785754
Potential:     -242.534380
External:        +0.000000
XC:            -159.435437
Entropy (-ST):   -2.086381
Local:          +21.860760
--------------------------
Free energy:   -348.409684
Extrapolated:  -347.366494

Fermi level: -6.77608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82410    0.13729
  0   343     -6.81053    0.13006
  0   344     -6.79121    0.11950
  0   345     -6.77262    0.10919

  1   342     -6.77199    0.21767
  1   343     -6.75796    0.20214
  1   344     -6.74316    0.18597
  1   345     -6.73328    0.17537



Forces in eV/Ang:
  0 O    -0.00012   -0.02036    0.89889
  1 Pd   -0.00067   -0.00741   -0.14453
  2 Pd   -0.00020    0.03893    0.34041
  3 O    -1.44393    0.00064   -0.72955
  4 O     1.44416    0.00057   -0.72984
  5 O     0.00046   -0.03316   -1.18763
  6 O     0.00040   -0.00012    1.08386
  7 Pd   -0.00497    0.01465    0.28372
  8 Pd   -0.00322    0.08187    0.64745
  9 O    -1.18113    0.00491    0.06743
 10 O     1.18088    0.00563    0.06907
 11 O     0.00010   -0.00022   -0.44533
 12 O     0.00202   -0.17929   -0.10249
 13 Pd    0.00019    0.10174   -0.20655
 14 Pd   -0.00019   -0.00718   -0.00365
 15 O    -0.01987    0.01177    0.01425
 16 O     0.01955    0.01145    0.00807
 17 O    -0.00101    0.05424   -0.46820
 18 O     0.00064    0.00178   -0.00564
 19 Pd    0.00227   -0.00329    0.05352
 20 Pd    0.00724   -0.25053   -0.17750
 21 O    -0.16827    0.24307    0.16543
 22 O     0.15572    0.24453    0.16036
 23 O     0.00402    0.00259    0.04946
 24 O     0.00046    0.00223    0.87621
 25 Pd   -0.00045   -0.03318   -0.14748
 26 Pd    0.00013   -0.00050    0.34544
 27 O    -1.45009    0.01385   -0.73021
 28 O     1.45029    0.01382   -0.73032
 29 O     0.00029    0.00223   -1.16975
 30 O     0.00017    0.00058    1.13355
 31 Pd   -0.00056   -0.02597    0.27779
 32 Pd   -0.00158   -0.01743    0.48887
 33 O    -1.19202   -0.01865    0.06114
 34 O     1.19124   -0.01932    0.05875
 35 O     0.00341   -0.00053   -0.49521
 36 O    -0.00031    0.05212    0.20167
 37 Pd    0.00853   -0.06137   -0.09638
 38 Pd    0.00032    0.02978    0.01930
 39 O     0.01795   -0.00142    0.02861
 40 O    -0.01772   -0.00589    0.01310
 41 O    -0.00801   -0.14343   -0.04886
 42 O    -0.00608    0.00798    0.03580
 43 Pd   -0.01636   -0.02050   -0.21048
 44 Pd    0.00736    0.23974   -1.48035
 45 O    -0.11130    0.06364    0.64024
 46 O     0.08684    0.05216    0.59556
 47 O    -0.00443    0.02677    0.06341
 48 O    -0.00025    0.01731    0.89211
 49 Pd   -0.00067    0.04249   -0.14435
 50 Pd   -0.00030   -0.03844    0.33869
 51 O    -1.45262   -0.01440   -0.72966
 52 O     1.45293   -0.01431   -0.72985
 53 O     0.00157    0.02673   -1.20179
 54 O     0.00086    0.00035    1.09335
 55 Pd   -0.00312    0.00842    0.26673
 56 Pd   -0.00113   -0.05133    0.54906
 57 O    -1.20163    0.01387    0.06578
 58 O     1.20077    0.01367    0.06562
 59 O    -0.00170    0.00837   -0.45287
 60 O    -0.00048    0.13279   -0.16530
 61 Pd    0.00476   -0.01622   -0.18140
 62 Pd   -0.00232   -0.01457    0.00130
 63 O     0.02486    0.00149    0.01565
 64 O    -0.03075    0.00407    0.00111
 65 O    -0.00450    0.02475   -0.05261
 66 O     0.00121    0.02476   -0.02132
 67 Pd   -0.00950   -0.02999   -0.10226
 68 Pd    0.00496   -0.01397    0.05191
 69 O    -0.14007   -0.29489    0.50141
 70 O     0.15483   -0.32820    0.50015
 71 O     0.00125   -0.00415    0.03963
 72 N    -0.00848    0.55928   -1.96074
 73 N     0.05811   -0.06999   -0.13576
 74 O     0.00833   -0.56733    2.17904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.207623    3.872249   26.594733    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193305    4.207569   25.486382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184742    4.545472   24.307500    ( 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  16:44:54  -4.56   +inf  -347.381892    3      1      
iter:   2  16:50:09  -3.61  -2.94  -348.142904    3      1      
iter:   3  16:55:26  -3.94  -2.11  -347.367657    3      1      
iter:   4  17:00:43  -4.58  -3.21  -347.366120    3      1      
iter:   5  17:05:58  -5.30  -4.12  -347.365356    2      1      
iter:   6  17:11:14  -5.58  -4.25  -347.365411    3      1      
iter:   7  17:16:30  -6.15  -4.12  -347.365456    2      1      
iter:   8  17:21:45  -6.58  -4.50  -347.365349    2      1      
iter:   9  17:27:02  -7.05  -4.55  -347.365343    2      1      
iter:  10  17:32:17  -7.03  -4.72  -347.365365    3      1      
iter:  11  17:37:33  -6.64  -4.45  -347.365219    3      1      
iter:  12  17:42:48  -6.89  -4.74  -347.365270    2      1      
iter:  13  17:48:04  -7.25  -5.00  -347.365252    2      1      
iter:  14  17:53:20  -7.75  -4.94  -347.365253    2      1      

Converged after 14 iterations.

Dipole moment: (-55.057389, -36.564612, 0.092737) |e|*Ang

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

Kinetic:        +33.665572
Potential:     -242.440062
External:        +0.000000
XC:            -159.411890
Entropy (-ST):   -2.086337
Local:          +21.864296
--------------------------
Free energy:   -348.408422
Extrapolated:  -347.365253

Fermi level: -6.78023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.82820    0.13726
  0   343     -6.81462    0.13003
  0   344     -6.79525    0.11944
  0   345     -6.77668    0.10914

  1   342     -6.77612    0.21765
  1   343     -6.76212    0.20216
  1   344     -6.74735    0.18601
  1   345     -6.73743    0.17538



Forces in eV/Ang:
  0 O    -0.00012   -0.02041    0.89908
  1 Pd   -0.00067   -0.00755   -0.14480
  2 Pd   -0.00020    0.03880    0.33984
  3 O    -1.44377    0.00055   -0.72981
  4 O     1.44400    0.00048   -0.73009
  5 O     0.00046   -0.03319   -1.18789
  6 O     0.00040   -0.00025    1.08451
  7 Pd   -0.00497    0.01450    0.28425
  8 Pd   -0.00322    0.08169    0.64790
  9 O    -1.18115    0.00478    0.06763
 10 O     1.18090    0.00550    0.06927
 11 O     0.00010   -0.00038   -0.44459
 12 O     0.00203   -0.17936   -0.10175
 13 Pd    0.00015    0.10162   -0.20517
 14 Pd   -0.00018   -0.00730   -0.00243
 15 O    -0.01988    0.01168    0.01458
 16 O     0.01958    0.01135    0.00840
 17 O    -0.00122    0.05446   -0.46574
 18 O     0.00066    0.00173   -0.00520
 19 Pd    0.00230   -0.00332    0.05392
 20 Pd    0.00730   -0.25089   -0.17927
 21 O    -0.16851    0.24285    0.16498
 22 O     0.15600    0.24439    0.15994
 23 O     0.00400    0.00234    0.04747
 24 O     0.00046    0.00227    0.87638
 25 Pd   -0.00045   -0.03319   -0.14780
 26 Pd    0.00013   -0.00039    0.34486
 27 O    -1.44988    0.01384   -0.73052
 28 O     1.45008    0.01381   -0.73063
 29 O     0.00029    0.00224   -1.16998
 30 O     0.00017    0.00069    1.13424
 31 Pd   -0.00056   -0.02599    0.27831
 32 Pd   -0.00158   -0.01725    0.48932
 33 O    -1.19200   -0.01865    0.06134
 34 O     1.19123   -0.01932    0.05895
 35 O     0.00341   -0.00039   -0.49452
 36 O    -0.00029    0.05216    0.20254
 37 Pd    0.00851   -0.06145   -0.09479
 38 Pd    0.00030    0.02988    0.02051
 39 O     0.01803   -0.00140    0.02929
 40 O    -0.01779   -0.00588    0.01377
 41 O    -0.00801   -0.14368   -0.04614
 42 O    -0.00612    0.00807    0.03623
 43 Pd   -0.01645   -0.02049   -0.21130
 44 Pd    0.00743    0.24048   -1.48479
 45 O    -0.11175    0.06378    0.64156
 46 O     0.08718    0.05224    0.59721
 47 O    -0.00451    0.02697    0.06072
 48 O    -0.00025    0.01732    0.89237
 49 Pd   -0.00067    0.04264   -0.14463
 50 Pd   -0.00030   -0.03843    0.33820
 51 O    -1.45245   -0.01430   -0.72991
 52 O     1.45276   -0.01422   -0.73011
 53 O     0.00156    0.02674   -1.20210
 54 O     0.00086    0.00036    1.09375
 55 Pd   -0.00312    0.00858    0.26726
 56 Pd   -0.00113   -0.05132    0.54946
 57 O    -1.20165    0.01401    0.06599
 58 O     1.20078    0.01380    0.06582
 59 O    -0.00170    0.00840   -0.45210
 60 O    -0.00045    0.13284   -0.16463
 61 Pd    0.00475   -0.01600   -0.17996
 62 Pd   -0.00229   -0.01456    0.00244
 63 O     0.02488    0.00155    0.01604
 64 O    -0.03076    0.00415    0.00151
 65 O    -0.00471    0.02475   -0.05052
 66 O     0.00126    0.02476   -0.02080
 67 Pd   -0.00949   -0.02998   -0.10237
 68 Pd    0.00495   -0.01404    0.05162
 69 O    -0.14029   -0.29498    0.50087
 70 O     0.15511   -0.32832    0.49965
 71 O     0.00121   -0.00406    0.03808
 72 N    -0.01835    0.64164   -2.09849
 73 N     0.06762   -0.13985    0.02500
 74 O     0.00562   -0.54567    2.14257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.208603    3.871112   26.593390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193190    4.207333   25.487355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184246    4.544342   24.308931    ( 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  19:16:58  -4.47   +inf  -347.385150    4      1      
iter:   2  19:22:14  -3.85  -3.05  -347.711264    4      1      
iter:   3  19:27:30  -4.07  -2.29  -347.393186    3      1      
iter:   4  19:32:47  -4.61  -2.87  -347.371911    3      1      
iter:   5  19:38:03  -5.45  -3.97  -347.371386    3      1      
iter:   6  19:43:19  -5.87  -3.92  -347.371022    3      1      
iter:   7  19:48:35  -5.95  -4.10  -347.370984    3      1      
iter:   8  19:53:51  -5.92  -4.23  -347.370836    3      1      
iter:   9  19:59:07  -6.05  -4.34  -347.370804    3      1      
iter:  10  20:04:25  -6.74  -4.46  -347.370875    2      1      
iter:  11  20:09:41  -6.90  -4.39  -347.370895    3      1      
iter:  12  20:14:58  -7.13  -4.77  -347.370847    2      1      
iter:  13  20:20:14  -7.20  -4.56  -347.370899    2      1      
iter:  14  20:25:29  -7.23  -4.85  -347.370841    3      1      
iter:  15  20:30:45  -7.52  -4.91  -347.370850    2      1      

Converged after 15 iterations.

Dipole moment: (-55.057392, -36.563607, 0.087269) |e|*Ang

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

Kinetic:        +34.077366
Potential:     -242.776617
External:        +0.000000
XC:            -159.494991
Entropy (-ST):   -2.086294
Local:          +21.866538
--------------------------
Free energy:   -348.413997
Extrapolated:  -347.370850

Fermi level: -6.78409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83204    0.13725
  0   343     -6.81840    0.12999
  0   344     -6.79902    0.11939
  0   345     -6.78045    0.10909

  1   342     -6.77998    0.21765
  1   343     -6.76602    0.20220
  1   344     -6.75124    0.18604
  1   345     -6.74128    0.17537



Forces in eV/Ang:
  0 O    -0.00012   -0.02028    0.90045
  1 Pd   -0.00067   -0.00723   -0.14454
  2 Pd   -0.00020    0.03908    0.34095
  3 O    -1.44375    0.00076   -0.73001
  4 O     1.44397    0.00069   -0.73030
  5 O     0.00046   -0.03315   -1.18847
  6 O     0.00040    0.00007    1.08536
  7 Pd   -0.00497    0.01482    0.28422
  8 Pd   -0.00322    0.08213    0.64792
  9 O    -1.18103    0.00506    0.06745
 10 O     1.18078    0.00578    0.06910
 11 O     0.00009   -0.00005   -0.44520
 12 O     0.00203   -0.17914   -0.10188
 13 Pd    0.00015    0.10180   -0.20490
 14 Pd   -0.00019   -0.00692   -0.00185
 15 O    -0.01976    0.01185    0.01453
 16 O     0.01948    0.01152    0.00834
 17 O    -0.00131    0.05459   -0.46539
 18 O     0.00066    0.00185   -0.00475
 19 Pd    0.00231   -0.00304    0.05141
 20 Pd    0.00738   -0.25160   -0.18921
 21 O    -0.16911    0.24319    0.16357
 22 O     0.15663    0.24475    0.15858
 23 O     0.00399    0.00157    0.04118
 24 O     0.00046    0.00216    0.87776
 25 Pd   -0.00045   -0.03316   -0.14741
 26 Pd    0.00013   -0.00064    0.34599
 27 O    -1.44993    0.01385   -0.73058
 28 O     1.45012    0.01383   -0.73069
 29 O     0.00029    0.00222   -1.17053
 30 O     0.00017    0.00041    1.13510
 31 Pd   -0.00056   -0.02597    0.27823
 32 Pd   -0.00158   -0.01765    0.48936
 33 O    -1.19195   -0.01863    0.06119
 34 O     1.19117   -0.01931    0.05880
 35 O     0.00343   -0.00070   -0.49515
 36 O    -0.00029    0.05187    0.20263
 37 Pd    0.00851   -0.06161   -0.09457
 38 Pd    0.00028    0.02953    0.02104
 39 O     0.01802   -0.00142    0.02938
 40 O    -0.01777   -0.00590    0.01388
 41 O    -0.00807   -0.14391   -0.04577
 42 O    -0.00624    0.00805    0.03666
 43 Pd   -0.01662   -0.02047   -0.21665
 44 Pd    0.00762    0.24128   -1.50116
 45 O    -0.11217    0.06389    0.63910
 46 O     0.08758    0.05236    0.59481
 47 O    -0.00465    0.02713    0.05271
 48 O    -0.00025    0.01731    0.89360
 49 Pd   -0.00067    0.04229   -0.14436
 50 Pd   -0.00030   -0.03845    0.33918
 51 O    -1.45243   -0.01453   -0.73011
 52 O     1.45274   -0.01445   -0.73031
 53 O     0.00157    0.02673   -1.20262
 54 O     0.00086    0.00033    1.09513
 55 Pd   -0.00312    0.00825    0.26722
 56 Pd   -0.00113   -0.05136    0.54953
 57 O    -1.20154    0.01370    0.06581
 58 O     1.20067    0.01349    0.06564
 59 O    -0.00172    0.00838   -0.45266
 60 O    -0.00044    0.13292   -0.16468
 61 Pd    0.00476   -0.01605   -0.17962
 62 Pd   -0.00227   -0.01459    0.00317
 63 O     0.02498    0.00139    0.01601
 64 O    -0.03085    0.00398    0.00146
 65 O    -0.00469    0.02470   -0.05062
 66 O     0.00135    0.02470   -0.02053
 67 Pd   -0.00950   -0.03023   -0.10655
 68 Pd    0.00494   -0.01386    0.04444
 69 O    -0.14067   -0.29509    0.49878
 70 O     0.15552   -0.32841    0.49748
 71 O     0.00121   -0.00343    0.03269
 72 N    -0.02492    0.60677   -1.91370
 73 N     0.07636   -0.12705   -0.09699
 74 O     0.00352   -0.51785    2.07416

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.209570    3.869862   26.592380    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193176    4.207098   25.487367    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183723    4.543145   24.310869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:44:06  -4.49   +inf  -347.387849    3      1      
iter:   2  21:49:22  -3.82  -3.03  -347.851169    3      1      
iter:   3  21:54:38  -4.11  -2.20  -347.378611    3      1      
iter:   4  21:59:54  -4.73  -3.24  -347.377494    3      1      
iter:   5  22:05:10  -5.50  -4.05  -347.376689    3      1      
iter:   6  22:10:27  -5.62  -3.98  -347.376623    3      1      
iter:   7  22:15:42  -5.89  -3.90  -347.376697    3      1      
iter:   8  22:20:58  -6.11  -4.04  -347.376856    3      1      
iter:   9  22:26:13  -6.19  -3.66  -347.376506    2      1      
iter:  10  22:31:31  -6.36  -4.30  -347.376716    3      1      
iter:  11  22:36:46  -7.01  -4.36  -347.376474    2      1      
iter:  12  22:42:01  -6.75  -4.42  -347.376504    3      1      
iter:  13  22:47:17  -6.70  -4.81  -347.376496    3      1      
iter:  14  22:52:33  -7.53  -4.89  -347.376495    2      1      

Converged after 14 iterations.

Dipole moment: (-55.057393, -36.562695, 0.083174) |e|*Ang

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

Kinetic:        +34.367402
Potential:     -243.007037
External:        +0.000000
XC:            -159.564377
Entropy (-ST):   -2.086281
Local:          +21.870657
--------------------------
Free energy:   -348.419636
Extrapolated:  -347.376495

Fermi level: -6.78786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83586    0.13728
  0   343     -6.82231    0.13006
  0   344     -6.80300    0.11951
  0   345     -6.78440    0.10919

  1   342     -6.78378    0.21769
  1   343     -6.76980    0.20221
  1   344     -6.75490    0.18593
  1   345     -6.74497    0.17528



Forces in eV/Ang:
  0 O    -0.00012   -0.02027    0.90104
  1 Pd   -0.00067   -0.00719   -0.14448
  2 Pd   -0.00020    0.03908    0.34126
  3 O    -1.44397    0.00078   -0.72945
  4 O     1.44420    0.00071   -0.72973
  5 O     0.00047   -0.03315   -1.18814
  6 O     0.00040    0.00010    1.08140
  7 Pd   -0.00497    0.01481    0.28284
  8 Pd   -0.00322    0.08210    0.64679
  9 O    -1.18124    0.00505    0.06683
 10 O     1.18099    0.00577    0.06847
 11 O     0.00010   -0.00008   -0.44574
 12 O     0.00198   -0.17945   -0.10242
 13 Pd    0.00019    0.10189   -0.20611
 14 Pd   -0.00018   -0.00700   -0.00282
 15 O    -0.01988    0.01189    0.01422
 16 O     0.01956    0.01156    0.00803
 17 O    -0.00110    0.05491   -0.46801
 18 O     0.00066    0.00184   -0.00474
 19 Pd    0.00225   -0.00306    0.05002
 20 Pd    0.00733   -0.25255   -0.19056
 21 O    -0.16845    0.24299    0.16235
 22 O     0.15595    0.24452    0.15731
 23 O     0.00398    0.00119    0.04079
 24 O     0.00047    0.00215    0.87835
 25 Pd   -0.00045   -0.03317   -0.14732
 26 Pd    0.00013   -0.00066    0.34628
 27 O    -1.45017    0.01384   -0.72999
 28 O     1.45037    0.01381   -0.73010
 29 O     0.00029    0.00222   -1.17020
 30 O     0.00017    0.00038    1.13111
 31 Pd   -0.00056   -0.02599    0.27681
 32 Pd   -0.00159   -0.01766    0.48824
 33 O    -1.19212   -0.01865    0.06056
 34 O     1.19134   -0.01932    0.05818
 35 O     0.00340   -0.00069   -0.49567
 36 O    -0.00034    0.05207    0.20203
 37 Pd    0.00854   -0.06161   -0.09604
 38 Pd    0.00032    0.02959    0.02017
 39 O     0.01802   -0.00138    0.02894
 40 O    -0.01779   -0.00585    0.01340
 41 O    -0.00809   -0.14419   -0.05000
 42 O    -0.00606    0.00803    0.03653
 43 Pd   -0.01650   -0.02052   -0.21804
 44 Pd    0.00753    0.24201   -1.50080
 45 O    -0.11160    0.06366    0.63871
 46 O     0.08709    0.05210    0.59453
 47 O    -0.00467    0.02745    0.05256
 48 O    -0.00025    0.01730    0.89415
 49 Pd   -0.00067    0.04227   -0.14431
 50 Pd   -0.00030   -0.03844    0.33945
 51 O    -1.45266   -0.01453   -0.72955
 52 O     1.45296   -0.01445   -0.72975
 53 O     0.00157    0.02672   -1.20224
 54 O     0.00086    0.00034    1.09126
 55 Pd   -0.00312    0.00827    0.26584
 56 Pd   -0.00113   -0.05133    0.54842
 57 O    -1.20172    0.01372    0.06520
 58 O     1.20085    0.01352    0.06503
 59 O    -0.00169    0.00840   -0.45323
 60 O    -0.00047    0.13306   -0.16542
 61 Pd    0.00478   -0.01609   -0.18108
 62 Pd   -0.00231   -0.01455    0.00213
 63 O     0.02489    0.00132    0.01576
 64 O    -0.03077    0.00391    0.00121
 65 O    -0.00445    0.02470   -0.05248
 66 O     0.00109    0.02469   -0.02037
 67 Pd   -0.00952   -0.03018   -0.10792
 68 Pd    0.00491   -0.01363    0.04315
 69 O    -0.14010   -0.29495    0.49747
 70 O     0.15495   -0.32828    0.49623
 71 O     0.00121   -0.00340    0.03226
 72 N    -0.03120    0.60694   -1.83482
 73 N     0.07900   -0.14317   -0.07904
 74 O     0.00203   -0.48099    1.96800

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.210537    3.868542   26.591475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193220    4.206772   25.486965    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183194    4.542014   24.312889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:39:21  -4.35   +inf  -347.445160    3      1      
iter:   2  00:44:38  -3.00  -2.64  -350.347295    4      1      
iter:   3  00:49:54  -3.38  -1.84  -347.413437    4      1      
iter:   4  00:55:10  -3.93  -2.78  -347.384905    3      1      
iter:   5  01:00:27  -4.87  -3.66  -347.383155    3      1      
iter:   6  01:05:44  -5.11  -3.59  -347.381907    3      1      
iter:   7  01:11:01  -5.60  -4.06  -347.381959    2      1      
iter:   8  01:16:17  -5.79  -4.04  -347.381708    3      1      
iter:   9  01:21:35  -6.19  -4.48  -347.381674    2      1      
iter:  10  01:26:52  -6.41  -4.32  -347.381693    2      1      
iter:  11  01:32:08  -6.53  -4.65  -347.381679    3      1      
iter:  12  01:37:24  -6.43  -4.61  -347.381699    3      1      
iter:  13  01:42:41  -6.95  -4.83  -347.381652    2      1      
iter:  14  01:47:56  -7.23  -4.71  -347.381627    2      1      
iter:  15  01:53:12  -7.89  -4.58  -347.381661    2      1      

Converged after 15 iterations.

Dipole moment: (-55.057482, -36.562093, 0.080597) |e|*Ang

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

Kinetic:        +34.577725
Potential:     -243.163634
External:        +0.000000
XC:            -159.622252
Entropy (-ST):   -2.086264
Local:          +21.869632
--------------------------
Free energy:   -348.424793
Extrapolated:  -347.381661

Fermi level: -6.79006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83799    0.13724
  0   343     -6.82446    0.13004
  0   344     -6.80513    0.11947
  0   345     -6.78654    0.10916

  1   342     -6.78597    0.21769
  1   343     -6.77203    0.20224
  1   344     -6.75712    0.18595
  1   345     -6.74712    0.17524



Forces in eV/Ang:
  0 O    -0.00012   -0.02036    0.90061
  1 Pd   -0.00067   -0.00747   -0.14469
  2 Pd   -0.00020    0.03887    0.34106
  3 O    -1.44402    0.00060   -0.72966
  4 O     1.44425    0.00053   -0.72995
  5 O     0.00047   -0.03317   -1.18807
  6 O     0.00040   -0.00014    1.08297
  7 Pd   -0.00497    0.01457    0.28324
  8 Pd   -0.00322    0.08182    0.64721
  9 O    -1.18109    0.00485    0.06734
 10 O     1.18084    0.00557    0.06898
 11 O     0.00009   -0.00028   -0.44488
 12 O     0.00201   -0.17953   -0.10182
 13 Pd    0.00016    0.10157   -0.20517
 14 Pd   -0.00019   -0.00712   -0.00196
 15 O    -0.01983    0.01168    0.01462
 16 O     0.01954    0.01135    0.00841
 17 O    -0.00107    0.05475   -0.46707
 18 O     0.00066    0.00197   -0.00456
 19 Pd    0.00227   -0.00338    0.05073
 20 Pd    0.00738   -0.25256   -0.18988
 21 O    -0.16855    0.24302    0.16312
 22 O     0.15604    0.24455    0.15807
 23 O     0.00398    0.00165    0.04142
 24 O     0.00047    0.00224    0.87793
 25 Pd   -0.00045   -0.03316   -0.14768
 26 Pd    0.00013   -0.00044    0.34609
 27 O    -1.45014    0.01384   -0.73033
 28 O     1.45034    0.01382   -0.73044
 29 O     0.00030    0.00223   -1.17014
 30 O     0.00017    0.00061    1.13272
 31 Pd   -0.00056   -0.02597    0.27730
 32 Pd   -0.00159   -0.01736    0.48863
 33 O    -1.19194   -0.01863    0.06104
 34 O     1.19116   -0.01931    0.05865
 35 O     0.00342   -0.00047   -0.49480
 36 O    -0.00033    0.05224    0.20259
 37 Pd    0.00855   -0.06159   -0.09480
 38 Pd    0.00029    0.02975    0.02096
 39 O     0.01803   -0.00138    0.02932
 40 O    -0.01781   -0.00585    0.01381
 41 O    -0.00812   -0.14399   -0.04815
 42 O    -0.00615    0.00798    0.03669
 43 Pd   -0.01661   -0.02069   -0.21746
 44 Pd    0.00758    0.24219   -1.50018
 45 O    -0.11157    0.06395    0.63866
 46 O     0.08708    0.05243    0.59427
 47 O    -0.00469    0.02726    0.05366
 48 O    -0.00025    0.01729    0.89386
 49 Pd   -0.00067    0.04253   -0.14451
 50 Pd   -0.00030   -0.03845    0.33940
 51 O    -1.45271   -0.01435   -0.72976
 52 O     1.45301   -0.01427   -0.72996
 53 O     0.00157    0.02673   -1.20227
 54 O     0.00086    0.00033    1.09232
 55 Pd   -0.00312    0.00850    0.26624
 56 Pd   -0.00113   -0.05134    0.54875
 57 O    -1.20158    0.01392    0.06569
 58 O     1.20071    0.01371    0.06552
 59 O    -0.00172    0.00837   -0.45238
 60 O    -0.00047    0.13295   -0.16472
 61 Pd    0.00476   -0.01579   -0.18001
 62 Pd   -0.00228   -0.01460    0.00299
 63 O     0.02492    0.00152    0.01608
 64 O    -0.03079    0.00410    0.00152
 65 O    -0.00457    0.02468   -0.05140
 66 O     0.00124    0.02458   -0.02007
 67 Pd   -0.00949   -0.02973   -0.10723
 68 Pd    0.00491   -0.01371    0.04416
 69 O    -0.14019   -0.29508    0.49873
 70 O     0.15502   -0.32839    0.49738
 71 O     0.00121   -0.00363    0.03263
 72 N    -0.04079    0.61999   -1.79599
 73 N     0.08152   -0.18438    0.04655
 74 O     0.00179   -0.43033    1.80819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.211432    3.867665   26.589388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193332    4.205913   25.487806    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182668    4.541014   24.314789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:56:03  -4.26   +inf  -347.428296    4      1      
iter:   2  03:01:20  -3.22  -2.76  -349.179944    4      1      
iter:   3  03:06:36  -3.55  -1.94  -347.404773    3      1      
iter:   4  03:11:53  -4.15  -2.88  -347.391369    3      1      
iter:   5  03:17:09  -5.09  -3.71  -347.390033    3      1      
iter:   6  03:22:25  -5.36  -3.63  -347.389037    3      1      
iter:   7  03:27:40  -5.63  -3.92  -347.388962    3      1      
iter:   8  03:32:56  -5.56  -3.92  -347.388526    3      1      
iter:   9  03:38:13  -5.77  -4.43  -347.388463    3      1      
iter:  10  03:43:30  -5.92  -4.22  -347.388499    3      1      
iter:  11  03:48:46  -6.43  -4.48  -347.388477    3      1      
iter:  12  03:54:03  -6.61  -4.28  -347.388477    3      1      
iter:  13  03:59:18  -6.81  -4.50  -347.388530    2      1      
iter:  14  04:04:34  -7.22  -4.42  -347.388448    3      1      
iter:  15  04:09:50  -7.11  -4.65  -347.388449    3      1      
iter:  16  04:15:06  -7.31  -4.85  -347.388450    3      1      
iter:  17  04:20:16  -7.98  -4.87  -347.388418    2      1      

Converged after 17 iterations.

Dipole moment: (-55.057571, -36.561716, 0.078680) |e|*Ang

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

Kinetic:        +35.037283
Potential:     -243.522394
External:        +0.000000
XC:            -159.728322
Entropy (-ST):   -2.086326
Local:          +21.868179
--------------------------
Free energy:   -348.431581
Extrapolated:  -347.388418

Fermi level: -6.79139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.83937    0.13727
  0   343     -6.82580    0.13004
  0   344     -6.80646    0.11947
  0   345     -6.78787    0.10916

  1   342     -6.78730    0.21768
  1   343     -6.77329    0.20217
  1   344     -6.75848    0.18599
  1   345     -6.74856    0.17535



Forces in eV/Ang:
  0 O    -0.00012   -0.02038    0.90065
  1 Pd   -0.00067   -0.00751   -0.14444
  2 Pd   -0.00020    0.03886    0.34134
  3 O    -1.44399    0.00058   -0.72978
  4 O     1.44421    0.00051   -0.73006
  5 O     0.00046   -0.03318   -1.18802
  6 O     0.00040   -0.00019    1.08413
  7 Pd   -0.00497    0.01456    0.28386
  8 Pd   -0.00322    0.08177    0.64770
  9 O    -1.18119    0.00483    0.06753
 10 O     1.18094    0.00555    0.06917
 11 O     0.00010   -0.00032   -0.44499
 12 O     0.00203   -0.17956   -0.10184
 13 Pd    0.00017    0.10159   -0.20592
 14 Pd   -0.00019   -0.00719   -0.00281
 15 O    -0.01995    0.01173    0.01443
 16 O     0.01964    0.01140    0.00823
 17 O    -0.00110    0.05459   -0.46832
 18 O     0.00067    0.00181   -0.00472
 19 Pd    0.00227   -0.00326    0.05082
 20 Pd    0.00731   -0.25275   -0.19060
 21 O    -0.16872    0.24309    0.16393
 22 O     0.15621    0.24462    0.15888
 23 O     0.00398    0.00136    0.04111
 24 O     0.00047    0.00226    0.87798
 25 Pd   -0.00045   -0.03316   -0.14744
 26 Pd    0.00013   -0.00043    0.34637
 27 O    -1.45011    0.01386   -0.73047
 28 O     1.45031    0.01383   -0.73058
 29 O     0.00029    0.00225   -1.17008
 30 O     0.00017    0.00066    1.13384
 31 Pd   -0.00056   -0.02596    0.27794
 32 Pd   -0.00158   -0.01732    0.48914
 33 O    -1.19204   -0.01863    0.06127
 34 O     1.19126   -0.01931    0.05889
 35 O     0.00341   -0.00044   -0.49491
 36 O    -0.00031    0.05222    0.20266
 37 Pd    0.00852   -0.06163   -0.09587
 38 Pd    0.00031    0.02981    0.02008
 39 O     0.01793   -0.00139    0.02901
 40 O    -0.01769   -0.00587    0.01350
 41 O    -0.00815   -0.14390   -0.05021
 42 O    -0.00612    0.00804    0.03654
 43 Pd   -0.01649   -0.02070   -0.21762
 44 Pd    0.00759    0.24238   -1.50312
 45 O    -0.11164    0.06375    0.63923
 46 O     0.08713    0.05222    0.59470
 47 O    -0.00475    0.02730    0.05296
 48 O    -0.00025    0.01730    0.89392
 49 Pd   -0.00067    0.04256   -0.14426
 50 Pd   -0.00030   -0.03845    0.33968
 51 O    -1.45267   -0.01434   -0.72987
 52 O     1.45298   -0.01426   -0.73007
 53 O     0.00156    0.02672   -1.20222
 54 O     0.00086    0.00034    1.09346
 55 Pd   -0.00312    0.00851    0.26686
 56 Pd   -0.00113   -0.05134    0.54929
 57 O    -1.20168    0.01394    0.06589
 58 O     1.20081    0.01374    0.06573
 59 O    -0.00170    0.00838   -0.45251
 60 O    -0.00045    0.13302   -0.16474
 61 Pd    0.00476   -0.01577   -0.18091
 62 Pd   -0.00230   -0.01460    0.00213
 63 O     0.02481    0.00149    0.01588
 64 O    -0.03068    0.00408    0.00133
 65 O    -0.00456    0.02470   -0.05244
 66 O     0.00121    0.02469   -0.02030
 67 Pd   -0.00951   -0.02981   -0.10754
 68 Pd    0.00492   -0.01353    0.04333
 69 O    -0.14026   -0.29492    0.49923
 70 O     0.15510   -0.32822    0.49786
 71 O     0.00122   -0.00342    0.03234
 72 N    -0.04650    0.55595   -1.52005
 73 N     0.08287   -0.13746   -0.12837
 74 O     0.00143   -0.40325    1.72223

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.212352    3.866223   26.588492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193509    4.205263   25.487080    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182128    4.540004   24.316870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:18:11  -4.38   +inf  -347.416543    3      1      
iter:   2  05:23:28  -3.50  -2.89  -348.302083    4      1      
iter:   3  05:28:44  -3.80  -2.08  -347.405559    3      1      
iter:   4  05:34:02  -4.38  -2.93  -347.394385    3      1      
iter:   5  05:39:18  -5.28  -3.85  -347.393509    3      1      
iter:   6  05:44:34  -5.47  -3.79  -347.392796    2      1      
iter:   7  05:49:50  -5.83  -4.27  -347.393093    2      1      
iter:   8  05:55:06  -5.98  -4.15  -347.392917    3      1      
iter:   9  06:00:21  -6.34  -4.51  -347.392932    2      1      
iter:  10  06:05:37  -6.45  -4.29  -347.393025    2      1      
iter:  11  06:10:53  -6.49  -4.33  -347.392839    3      1      
iter:  12  06:16:10  -6.60  -4.58  -347.392945    3      1      
iter:  13  06:21:27  -7.03  -4.64  -347.392900    2      1      
iter:  14  06:26:43  -7.15  -4.78  -347.392907    2      1      
iter:  15  06:32:00  -7.45  -4.91  -347.392895    2      1      

Converged after 15 iterations.

Dipole moment: (-55.057651, -36.560793, 0.076203) |e|*Ang

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

Kinetic:        +35.256212
Potential:     -243.689342
External:        +0.000000
XC:            -159.786669
Entropy (-ST):   -2.086283
Local:          +21.870045
--------------------------
Free energy:   -348.436037
Extrapolated:  -347.392895

Fermi level: -6.79371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84168    0.13726
  0   343     -6.82810    0.13003
  0   344     -6.80877    0.11946
  0   345     -6.79019    0.10915

  1   342     -6.78964    0.21769
  1   343     -6.77568    0.20224
  1   344     -6.76079    0.18596
  1   345     -6.75081    0.17527



Forces in eV/Ang:
  0 O    -0.00012   -0.02022    0.90062
  1 Pd   -0.00067   -0.00709   -0.14468
  2 Pd   -0.00020    0.03920    0.34119
  3 O    -1.44398    0.00086   -0.72969
  4 O     1.44420    0.00079   -0.72998
  5 O     0.00047   -0.03314   -1.18815
  6 O     0.00040    0.00020    1.08323
  7 Pd   -0.00497    0.01493    0.28347
  8 Pd   -0.00322    0.08227    0.64728
  9 O    -1.18105    0.00519    0.06735
 10 O     1.18080    0.00591    0.06899
 11 O     0.00009    0.00011   -0.44506
 12 O     0.00201   -0.17918   -0.10182
 13 Pd    0.00018    0.10195   -0.20530
 14 Pd   -0.00019   -0.00678   -0.00226
 15 O    -0.01982    0.01197    0.01462
 16 O     0.01952    0.01165    0.00840
 17 O    -0.00112    0.05482   -0.46705
 18 O     0.00066    0.00191   -0.00460
 19 Pd    0.00227   -0.00306    0.05118
 20 Pd    0.00734   -0.25235   -0.18961
 21 O    -0.16881    0.24323    0.16349
 22 O     0.15630    0.24476    0.15846
 23 O     0.00398    0.00180    0.04178
 24 O     0.00046    0.00211    0.87795
 25 Pd   -0.00045   -0.03314   -0.14747
 26 Pd    0.00013   -0.00076    0.34624
 27 O    -1.45021    0.01386   -0.73019
 28 O     1.45040    0.01384   -0.73030
 29 O     0.00029    0.00221   -1.17020
 30 O     0.00017    0.00029    1.13291
 31 Pd   -0.00056   -0.02596    0.27745
 32 Pd   -0.00159   -0.01779    0.48867
 33 O    -1.19198   -0.01862    0.06106
 34 O     1.19120   -0.01929    0.05867
 35 O     0.00342   -0.00085   -0.49499
 36 O    -0.00033    0.05190    0.20264
 37 Pd    0.00853   -0.06152   -0.09509
 38 Pd    0.00030    0.02941    0.02065
 39 O     0.01796   -0.00138    0.02930
 40 O    -0.01772   -0.00585    0.01378
 41 O    -0.00809   -0.14410   -0.04832
 42 O    -0.00617    0.00801    0.03666
 43 Pd   -0.01656   -0.02078   -0.21719
 44 Pd    0.00757    0.24200   -1.49886
 45 O    -0.11195    0.06397    0.63925
 46 O     0.08743    0.05244    0.59474
 47 O    -0.00474    0.02711    0.05421
 48 O    -0.00025    0.01730    0.89369
 49 Pd   -0.00067    0.04213   -0.14448
 50 Pd   -0.00030   -0.03846    0.33935
 51 O    -1.45267   -0.01464   -0.72978
 52 O     1.45297   -0.01455   -0.72998
 53 O     0.00157    0.02673   -1.20224
 54 O     0.00086    0.00032    1.09327
 55 Pd   -0.00312    0.00814    0.26647
 56 Pd   -0.00113   -0.05136    0.54891
 57 O    -1.20155    0.01355    0.06569
 58 O     1.20069    0.01334    0.06552
 59 O    -0.00172    0.00837   -0.45255
 60 O    -0.00047    0.13293   -0.16464
 61 Pd    0.00477   -0.01627   -0.18016
 62 Pd   -0.00230   -0.01460    0.00282
 63 O     0.02494    0.00123    0.01607
 64 O    -0.03082    0.00381    0.00151
 65 O    -0.00452    0.02463   -0.05162
 66 O     0.00126    0.02464   -0.02027
 67 Pd   -0.00949   -0.02996   -0.10684
 68 Pd    0.00490   -0.01353    0.04438
 69 O    -0.14041   -0.29529    0.49929
 70 O     0.15525   -0.32860    0.49795
 71 O     0.00121   -0.00365    0.03304
 72 N    -0.05401    0.57248   -1.50002
 73 N     0.08047   -0.17496    0.00859
 74 O     0.00089   -0.35687    1.56742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.212834    3.867117   26.584304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193838    4.204939   25.485296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181696    4.537701   24.324594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:45  -3.35   +inf  -347.631497    4      1      
iter:   2  07:51:04  -2.48  -2.39  -354.947694    36     1      
iter:   3  07:56:21  -2.87  -1.67  -347.651067    4      1      
iter:   4  08:01:37  -3.35  -2.34  -347.431380    4      1      
iter:   5  08:06:54  -4.26  -3.06  -347.426180    3      1      
iter:   6  08:12:10  -4.45  -3.05  -347.415376    2      1      
iter:   7  08:17:26  -4.74  -3.44  -347.413504    3      1      
iter:   8  08:22:42  -4.71  -3.47  -347.411299    3      1      
iter:   9  08:28:00  -4.80  -3.92  -347.410156    3      1      
iter:  10  08:33:15  -5.14  -3.81  -347.410016    3      1      
iter:  11  08:38:31  -5.31  -4.01  -347.409486    3      1      
iter:  12  08:43:46  -5.39  -3.92  -347.409737    3      1      
iter:  13  08:49:02  -5.92  -3.73  -347.409724    2      1      
iter:  14  08:54:18  -6.07  -3.83  -347.409386    3      1      
iter:  15  08:59:34  -6.27  -4.19  -347.409262    3      1      
iter:  16  09:04:50  -6.30  -4.27  -347.409338    3      1      
iter:  17  09:10:06  -6.47  -4.23  -347.409148    3      1      
iter:  18  09:15:21  -6.73  -4.36  -347.409210    3      1      
iter:  19  09:20:36  -6.63  -4.23  -347.409207    3      1      
iter:  20  09:25:51  -6.74  -4.31  -347.409127    3      1      
iter:  21  09:31:07  -6.90  -4.49  -347.409105    2      1      
iter:  22  09:36:23  -7.28  -4.70  -347.409136    2      1      
iter:  23  09:41:34  -7.39  -4.88  -347.409080    2      1      
iter:  24  09:46:40  -8.01  -4.82  -347.409126    2      1      

Converged after 24 iterations.

Dipole moment: (-55.057882, -36.557463, 0.058315) |e|*Ang

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

Kinetic:        +36.351506
Potential:     -244.513029
External:        +0.000000
XC:            -160.076079
Entropy (-ST):   -2.086309
Local:          +21.871631
--------------------------
Free energy:   -348.452280
Extrapolated:  -347.409126

Fermi level: -6.80875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85668    0.13724
  0   343     -6.84311    0.13002
  0   344     -6.82373    0.11942
  0   345     -6.80517    0.10913

  1   342     -6.80464    0.21766
  1   343     -6.79068    0.20220
  1   344     -6.77587    0.18602
  1   345     -6.76591    0.17534



Forces in eV/Ang:
  0 O    -0.00012   -0.02045    0.89930
  1 Pd   -0.00067   -0.00754   -0.14600
  2 Pd   -0.00020    0.03877    0.33920
  3 O    -1.44388    0.00055   -0.73032
  4 O     1.44410    0.00048   -0.73061
  5 O     0.00046   -0.03322   -1.18813
  6 O     0.00040   -0.00028    1.08438
  7 Pd   -0.00497    0.01450    0.28407
  8 Pd   -0.00322    0.08163    0.64765
  9 O    -1.18110    0.00478    0.06743
 10 O     1.18085    0.00550    0.06907
 11 O     0.00010   -0.00044   -0.44519
 12 O     0.00204   -0.17947   -0.10203
 13 Pd    0.00018    0.10171   -0.20596
 14 Pd   -0.00018   -0.00732   -0.00256
 15 O    -0.01987    0.01171    0.01432
 16 O     0.01957    0.01137    0.00816
 17 O    -0.00130    0.05434   -0.46608
 18 O     0.00066    0.00165   -0.00501
 19 Pd    0.00231   -0.00305    0.05666
 20 Pd    0.00725   -0.25224   -0.18139
 21 O    -0.16899    0.24310    0.16721
 22 O     0.15648    0.24464    0.16222
 23 O     0.00402    0.00291    0.04670
 24 O     0.00046    0.00228    0.87659
 25 Pd   -0.00044   -0.03322   -0.14902
 26 Pd    0.00013   -0.00039    0.34422
 27 O    -1.44999    0.01382   -0.73105
 28 O     1.45019    0.01379   -0.73116
 29 O     0.00029    0.00227   -1.17016
 30 O     0.00017    0.00070    1.13416
 31 Pd   -0.00056   -0.02603    0.27813
 32 Pd   -0.00159   -0.01726    0.48908
 33 O    -1.19197   -0.01868    0.06114
 34 O     1.19120   -0.01936    0.05876
 35 O     0.00342   -0.00039   -0.49515
 36 O    -0.00030    0.05217    0.20257
 37 Pd    0.00851   -0.06160   -0.09589
 38 Pd    0.00030    0.02989    0.02039
 39 O     0.01799   -0.00142    0.02908
 40 O    -0.01773   -0.00591    0.01356
 41 O    -0.00803   -0.14372   -0.04732
 42 O    -0.00616    0.00815    0.03629
 43 Pd   -0.01641   -0.02103   -0.21083
 44 Pd    0.00748    0.24239   -1.49543
 45 O    -0.11245    0.06416    0.64539
 46 O     0.08781    0.05260    0.60082
 47 O    -0.00468    0.02652    0.06007
 48 O    -0.00025    0.01734    0.89258
 49 Pd   -0.00067    0.04266   -0.14584
 50 Pd   -0.00030   -0.03841    0.33754
 51 O    -1.45255   -0.01427   -0.73045
 52 O     1.45286   -0.01419   -0.73065
 53 O     0.00156    0.02674   -1.20229
 54 O     0.00086    0.00040    1.09368
 55 Pd   -0.00312    0.00862    0.26708
 56 Pd   -0.00113   -0.05127    0.54925
 57 O    -1.20160    0.01404    0.06579
 58 O     1.20073    0.01384    0.06563
 59 O    -0.00170    0.00845   -0.45267
 60 O    -0.00044    0.13296   -0.16490
 61 Pd    0.00477   -0.01593   -0.18081
 62 Pd   -0.00229   -0.01455    0.00232
 63 O     0.02491    0.00154    0.01579
 64 O    -0.03078    0.00415    0.00126
 65 O    -0.00475    0.02469   -0.05066
 66 O     0.00132    0.02475   -0.02074
 67 Pd   -0.00947   -0.02978   -0.10124
 68 Pd    0.00492   -0.01332    0.05122
 69 O    -0.14072   -0.29565    0.50381
 70 O     0.15555   -0.32897    0.50255
 71 O     0.00122   -0.00418    0.03735
 72 N    -0.04845    0.47879   -1.19857
 73 N     0.07165   -0.26289    0.35070
 74 O    -0.00555   -0.19262    0.96491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.213456    3.867308   26.580306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194212    4.203443   25.486055    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181221    4.536304   24.329311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:34  -3.65   +inf  -347.498103    4      1      
iter:   2  11:22:49  -3.02  -2.64  -349.594449    4      1      
iter:   3  11:28:04  -3.29  -1.91  -347.549225    4      1      
iter:   4  11:33:20  -3.79  -2.50  -347.427824    4      1      
iter:   5  11:38:36  -4.66  -3.32  -347.424658    3      1      
iter:   6  11:43:51  -5.01  -3.31  -347.421585    2      1      
iter:   7  11:49:07  -5.16  -3.55  -347.420031    3      1      
iter:   8  11:54:22  -4.82  -3.65  -347.418222    3      1      
iter:   9  11:59:38  -4.96  -3.99  -347.417827    3      1      
iter:  10  12:04:53  -5.24  -4.12  -347.417920    3      1      
iter:  11  12:10:08  -5.54  -4.11  -347.417915    3      1      
iter:  12  12:15:24  -6.09  -3.81  -347.417843    3      1      
iter:  13  12:20:39  -6.07  -3.92  -347.417837    3      1      
iter:  14  12:25:54  -6.12  -4.34  -347.417741    3      1      
iter:  15  12:31:09  -6.51  -4.27  -347.417699    3      1      
iter:  16  12:36:24  -6.68  -4.44  -347.417722    3      1      
iter:  17  12:41:39  -7.21  -4.52  -347.417622    2      1      
iter:  18  12:46:54  -7.52  -4.53  -347.417598    2      1      

Converged after 18 iterations.

Dipole moment: (-55.057751, -36.556144, 0.049668) |e|*Ang

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

Kinetic:        +37.520437
Potential:     -245.444082
External:        +0.000000
XC:            -160.326968
Entropy (-ST):   -2.086316
Local:          +21.876174
--------------------------
Free energy:   -348.460756
Extrapolated:  -347.417598

Fermi level: -6.81562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86360    0.13727
  0   343     -6.85003    0.13004
  0   344     -6.83073    0.11949
  0   345     -6.81214    0.10918

  1   342     -6.81154    0.21770
  1   343     -6.79754    0.20220
  1   344     -6.78269    0.18596
  1   345     -6.77273    0.17529



Forces in eV/Ang:
  0 O    -0.00012   -0.02016    0.90122
  1 Pd   -0.00067   -0.00745   -0.14524
  2 Pd   -0.00020    0.03931    0.34108
  3 O    -1.44401    0.00064   -0.73009
  4 O     1.44423    0.00057   -0.73038
  5 O     0.00047   -0.03315   -1.18808
  6 O     0.00040    0.00022    1.08320
  7 Pd   -0.00496    0.01452    0.28351
  8 Pd   -0.00322    0.08226    0.64743
  9 O    -1.18106    0.00480    0.06726
 10 O     1.18081    0.00552    0.06890
 11 O     0.00010    0.00009   -0.44514
 12 O     0.00203   -0.17945   -0.10162
 13 Pd    0.00021    0.10152   -0.20605
 14 Pd   -0.00018   -0.00691   -0.00286
 15 O    -0.01982    0.01164    0.01440
 16 O     0.01949    0.01130    0.00819
 17 O    -0.00105    0.05483   -0.47010
 18 O     0.00066    0.00187   -0.00407
 19 Pd    0.00227   -0.00352    0.05154
 20 Pd    0.00731   -0.25391   -0.19373
 21 O    -0.16842    0.24291    0.16519
 22 O     0.15588    0.24439    0.16013
 23 O     0.00398    0.00137    0.03898
 24 O     0.00047    0.00222    0.87876
 25 Pd   -0.00045   -0.03268   -0.14807
 26 Pd    0.00013   -0.00049    0.34635
 27 O    -1.45025    0.01419   -0.73054
 28 O     1.45045    0.01416   -0.73064
 29 O     0.00028    0.00226   -1.17018
 30 O     0.00017    0.00065    1.13203
 31 Pd   -0.00056   -0.02552    0.27739
 32 Pd   -0.00158   -0.01726    0.48873
 33 O    -1.19198   -0.01822    0.06100
 34 O     1.19120   -0.01890    0.05862
 35 O     0.00342   -0.00041   -0.49508
 36 O    -0.00030    0.05238    0.20302
 37 Pd    0.00852   -0.06144   -0.09664
 38 Pd    0.00032    0.02992    0.01979
 39 O     0.01792   -0.00111    0.02882
 40 O    -0.01767   -0.00559    0.01330
 41 O    -0.00816   -0.14386   -0.05253
 42 O    -0.00610    0.00802    0.03710
 43 Pd   -0.01654   -0.02100   -0.21929
 44 Pd    0.00758    0.24369   -1.50939
 45 O    -0.11175    0.06389    0.64116
 46 O     0.08728    0.05236    0.59641
 47 O    -0.00482    0.02735    0.05077
 48 O    -0.00025    0.01712    0.89447
 49 Pd   -0.00067    0.04202   -0.14486
 50 Pd   -0.00030   -0.03884    0.33948
 51 O    -1.45281   -0.01474   -0.72997
 52 O     1.45312   -0.01465   -0.73016
 53 O     0.00157    0.02669   -1.20219
 54 O     0.00086   -0.00006    1.09273
 55 Pd   -0.00312    0.00810    0.26641
 56 Pd   -0.00113   -0.05190    0.54907
 57 O    -1.20164    0.01356    0.06567
 58 O     1.20077    0.01336    0.06551
 59 O    -0.00168    0.00796   -0.45269
 60 O    -0.00045    0.13274   -0.16449
 61 Pd    0.00478   -0.01587   -0.18132
 62 Pd   -0.00233   -0.01499    0.00229
 63 O     0.02491    0.00131    0.01576
 64 O    -0.03078    0.00392    0.00121
 65 O    -0.00458    0.02439   -0.05307
 66 O     0.00114    0.02462   -0.01952
 67 Pd   -0.00952   -0.02929   -0.10836
 68 Pd    0.00489   -0.01318    0.04183
 69 O    -0.14011   -0.29497    0.50041
 70 O     0.15494   -0.32821    0.49900
 71 O     0.00121   -0.00348    0.03028
 72 N    -0.03599    0.31860   -0.70671
 73 N     0.06336   -0.17905    0.11146
 74 O    -0.00846   -0.12624    0.68585

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.214251    3.866562   26.578188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.194652    4.202046   25.484998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180702    4.535165   24.333217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:50  -3.86   +inf  -347.524824    4      1      
iter:   2  14:54:05  -2.81  -2.55  -351.513391    4      1      
iter:   3  14:59:20  -3.16  -1.78  -347.506641    4      1      
iter:   4  15:04:36  -3.61  -2.55  -347.428328    4      1      
iter:   5  15:09:51  -4.60  -3.38  -347.425658    3      1      
iter:   6  15:15:06  -4.84  -3.34  -347.422409    2      1      
iter:   7  15:20:22  -5.17  -3.71  -347.421928    2      1      
iter:   8  15:25:38  -5.24  -3.79  -347.421292    3      1      
iter:   9  15:30:53  -5.43  -4.21  -347.421047    3      1      
iter:  10  15:36:09  -5.74  -4.15  -347.421100    3      1      
iter:  11  15:41:25  -5.84  -4.36  -347.421004    3      1      
iter:  12  15:46:41  -5.93  -4.17  -347.421006    3      1      
iter:  13  15:51:59  -6.61  -4.02  -347.421040    2      1      
iter:  14  15:57:14  -6.87  -4.42  -347.420951    3      1      
iter:  15  16:02:30  -6.91  -4.54  -347.420938    3      1      
iter:  16  16:07:47  -7.09  -4.62  -347.420938    3      1      
iter:  17  16:13:03  -7.52  -4.61  -347.420880    2      1      

Converged after 17 iterations.

Dipole moment: (-55.057795, -36.555150, 0.046500) |e|*Ang

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

Kinetic:        +38.148434
Potential:     -245.930942
External:        +0.000000
XC:            -160.471641
Entropy (-ST):   -2.086342
Local:          +21.876441
--------------------------
Free energy:   -348.464051
Extrapolated:  -347.420880

Fermi level: -6.81801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86595    0.13725
  0   343     -6.85241    0.13004
  0   344     -6.83307    0.11946
  0   345     -6.81448    0.10915

  1   342     -6.81392    0.21768
  1   343     -6.79988    0.20214
  1   344     -6.78514    0.18603
  1   345     -6.77521    0.17538



Forces in eV/Ang:
  0 O    -0.00012   -0.02041    0.90180
  1 Pd   -0.00067   -0.00744   -0.14418
  2 Pd   -0.00020    0.03877    0.34227
  3 O    -1.44397    0.00062   -0.72954
  4 O     1.44419    0.00055   -0.72982
  5 O     0.00046   -0.03321   -1.18813
  6 O     0.00040   -0.00031    1.08538
  7 Pd   -0.00497    0.01458    0.28405
  8 Pd   -0.00322    0.08157    0.64798
  9 O    -1.18113    0.00485    0.06750
 10 O     1.18089    0.00557    0.06914
 11 O     0.00009   -0.00047   -0.44514
 12 O     0.00205   -0.17962   -0.10183
 13 Pd    0.00015    0.10158   -0.20598
 14 Pd   -0.00019   -0.00718   -0.00269
 15 O    -0.01987    0.01169    0.01445
 16 O     0.01959    0.01136    0.00822
 17 O    -0.00111    0.05469   -0.46959
 18 O     0.00067    0.00195   -0.00449
 19 Pd    0.00227   -0.00354    0.04954
 20 Pd    0.00737   -0.25477   -0.19632
 21 O    -0.16893    0.24313    0.16331
 22 O     0.15643    0.24467    0.15826
 23 O     0.00397    0.00155    0.03854
 24 O     0.00047    0.00224    0.87904
 25 Pd   -0.00045   -0.03332   -0.14722
 26 Pd    0.00013   -0.00048    0.34721
 27 O    -1.45007    0.01373   -0.73031
 28 O     1.45027    0.01371   -0.73042
 29 O     0.00029    0.00225   -1.17015
 30 O     0.00018    0.00061    1.13538
 31 Pd   -0.00056   -0.02611    0.27820
 32 Pd   -0.00158   -0.01735    0.48943
 33 O    -1.19197   -0.01878    0.06128
 34 O     1.19119   -0.01945    0.05889
 35 O     0.00343   -0.00048   -0.49505
 36 O    -0.00030    0.05217    0.20275
 37 Pd    0.00852   -0.06178   -0.09584
 38 Pd    0.00030    0.02972    0.02022
 39 O     0.01795   -0.00152    0.02895
 40 O    -0.01771   -0.00599    0.01349
 41 O    -0.00823   -0.14416   -0.05139
 42 O    -0.00620    0.00804    0.03649
 43 Pd   -0.01660   -0.02158   -0.22158
 44 Pd    0.00755    0.24397   -1.50800
 45 O    -0.11173    0.06416    0.63889
 46 O     0.08723    0.05263    0.59415
 47 O    -0.00481    0.02727    0.05146
 48 O    -0.00025    0.01735    0.89505
 49 Pd   -0.00067    0.04267   -0.14404
 50 Pd   -0.00030   -0.03831    0.34057
 51 O    -1.45262   -0.01426   -0.72974
 52 O     1.45293   -0.01418   -0.72993
 53 O     0.00156    0.02674   -1.20230
 54 O     0.00086    0.00050    1.09483
 55 Pd   -0.00312    0.00864    0.26717
 56 Pd   -0.00112   -0.05111    0.54959
 57 O    -1.20160    0.01406    0.06587
 58 O     1.20074    0.01386    0.06570
 59 O    -0.00171    0.00858   -0.45265
 60 O    -0.00043    0.13312   -0.16468
 61 Pd    0.00476   -0.01558   -0.18095
 62 Pd   -0.00231   -0.01452    0.00230
 63 O     0.02490    0.00165    0.01583
 64 O    -0.03076    0.00423    0.00126
 65 O    -0.00456    0.02478   -0.05318
 66 O     0.00133    0.02454   -0.01996
 67 Pd   -0.00950   -0.02870   -0.11008
 68 Pd    0.00490   -0.01280    0.03988
 69 O    -0.14035   -0.29534    0.49950
 70 O     0.15521   -0.32863    0.49805
 71 O     0.00121   -0.00355    0.02974
 72 N    -0.02569    0.26376   -0.56917
 73 N     0.05535   -0.21207    0.28032
 74 O    -0.01301   -0.03764    0.34723

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                  O               
            O                     
                    Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.215139    3.865983   26.575376    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195329    4.199521   25.484960    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180076    4.534630   24.336047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:52:26  -3.91   +inf  -347.475228    4      1      
iter:   2  17:57:41  -3.23  -2.74  -348.725880    4      1      
iter:   3  18:02:57  -3.47  -2.02  -347.522003    3      1      
iter:   4  18:08:12  -3.93  -2.57  -347.428036    4      1      
iter:   5  18:13:29  -4.80  -3.50  -347.426209    3      1      
iter:   6  18:18:45  -5.20  -3.50  -347.424776    2      1      
iter:   7  18:24:00  -5.39  -3.72  -347.424075    3      1      
iter:   8  18:29:15  -5.19  -3.83  -347.423313    3      1      
iter:   9  18:34:30  -5.19  -4.07  -347.423198    3      1      
iter:  10  18:39:46  -5.83  -4.41  -347.423271    3      1      
iter:  11  18:45:01  -6.13  -4.02  -347.423209    3      1      
iter:  12  18:50:16  -6.62  -4.42  -347.423301    2      1      
iter:  13  18:55:32  -6.86  -4.34  -347.423238    3      1      
iter:  14  19:00:50  -6.76  -4.47  -347.423263    3      1      
iter:  15  19:06:04  -7.16  -4.58  -347.423166    3      1      
iter:  16  19:11:19  -7.37  -4.66  -347.423167    2      1      
iter:  17  19:16:35  -7.32  -4.63  -347.423190    3      1      
iter:  18  19:21:49  -7.46  -4.33  -347.423150    2      1      

Converged after 18 iterations.

Dipole moment: (-55.057775, -36.554817, 0.044400) |e|*Ang

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

Kinetic:        +38.746953
Potential:     -246.384645
External:        +0.000000
XC:            -160.615187
Entropy (-ST):   -2.086283
Local:          +21.872871
--------------------------
Free energy:   -348.466292
Extrapolated:  -347.423150

Fermi level: -6.82024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86819    0.13725
  0   343     -6.85463    0.13003
  0   344     -6.83530    0.11946
  0   345     -6.81673    0.10916

  1   342     -6.81615    0.21768
  1   343     -6.80220    0.20223
  1   344     -6.78734    0.18599
  1   345     -6.77734    0.17527


