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

User:   hao@node051.cluster
Date:   Sun Jan 16 17:51:09 2022
Arch:   x86_64
Pid:    8558
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: 96.19 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                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.690818    3.146304   25.681198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.014544    3.080845   24.587422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.360004    3.922161   23.267279    ( 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  17:58:35  +0.96   +inf  -610.131368    5      1      
iter:   2  18:04:41  -0.03  -0.95  -511.769954    36     1      
iter:   3  18:10:48  +0.62  -1.03  -982.197580    38     1      
iter:   4  18:16:55  +0.02  -0.84  -418.521897    39     1      
iter:   5  18:23:02  -0.18  -1.20  -401.584465    36     1      
iter:   6  18:29:07  -0.94  -1.21  -386.970299    34     1      
iter:   7  18:35:16  -1.48  -1.24  -373.203282    3      1      
iter:   8  18:41:22  -1.41  -1.31  -358.129068    33     1      
iter:   9  18:47:29  -1.65  -1.39  -358.985171    4      1      
iter:  10  18:53:37  -1.79  -1.41  -351.389032    4      1      
iter:  11  18:59:46  -2.00  -1.46  -349.988118    4      1      
iter:  12  19:05:53  -2.15  -1.49  -348.924952    3      1      
iter:  13  19:11:59  -2.06  -1.52  -352.820429    3      1      
iter:  14  19:18:06  -2.38  -1.50  -348.060801    4      1      
iter:  15  19:24:14  -1.89  -1.59  -355.453504    3      1      
iter:  16  19:30:22  -2.22  -1.51  -346.571260    4      1      
iter:  17  19:36:28  -2.42  -1.74  -345.869750    4      1      
iter:  18  19:42:36  -2.50  -1.84  -345.645503    4      1      
iter:  19  19:48:42  -2.04  -1.95  -345.320258    4      1      
iter:  20  19:54:48  -2.43  -2.14  -345.070802    4      1      
iter:  21  20:00:55  -2.48  -2.29  -345.025951    4      1      
iter:  22  20:07:02  -2.93  -2.32  -344.907481    3      1      
iter:  23  20:13:09  -3.18  -2.52  -344.950842    3      1      
iter:  24  20:19:15  -3.37  -2.41  -344.906767    3      1      
iter:  25  20:25:20  -3.50  -2.53  -344.931077    3      1      
iter:  26  20:31:25  -3.73  -2.49  -344.921103    3      1      
iter:  27  20:37:32  -3.90  -2.51  -344.891373    3      1      
iter:  28  20:43:39  -3.95  -2.61  -344.917924    3      1      
iter:  29  20:49:44  -3.91  -2.55  -344.888559    3      1      
iter:  30  20:55:48  -4.03  -2.67  -344.884852    3      1      
iter:  31  21:01:54  -4.17  -2.70  -344.880983    3      1      
iter:  32  21:07:59  -4.20  -2.74  -344.875531    3      1      
iter:  33  21:14:02  -3.71  -2.85  -344.952073    3      1      
iter:  34  21:20:07  -3.59  -2.56  -344.917656    3      1      
iter:  35  21:26:14  -3.77  -2.63  -344.873187    3      1      
iter:  36  21:32:18  -4.45  -3.16  -344.871043    3      1      
iter:  37  21:38:22  -4.94  -3.30  -344.869207    3      1      
iter:  38  21:44:26  -5.28  -3.49  -344.868630    3      1      
iter:  39  21:50:30  -5.76  -3.62  -344.869301    3      1      
iter:  40  21:56:34  -6.04  -3.59  -344.868350    3      1      
iter:  41  22:02:37  -5.92  -3.66  -344.868468    2      1      
iter:  42  22:08:40  -6.02  -3.69  -344.868425    2      1      
iter:  43  22:14:46  -6.29  -3.88  -344.868451    2      1      
iter:  44  22:20:50  -6.38  -3.87  -344.868557    2      1      
iter:  45  22:26:35  -6.19  -4.04  -344.868989    3      1      
iter:  46  22:32:14  -6.60  -3.96  -344.868586    3      1      
iter:  47  22:37:52  -6.82  -4.16  -344.868758    2      1      
iter:  48  22:43:30  -6.98  -4.22  -344.868704    2      1      
iter:  49  22:49:08  -6.94  -4.32  -344.868690    2      1      
iter:  50  22:54:47  -6.90  -4.44  -344.868665    2      1      
iter:  51  23:00:26  -7.34  -4.45  -344.868697    2      1      
iter:  52  23:06:06  -7.11  -4.34  -344.868657    2      1      
iter:  53  23:11:45  -7.75  -4.67  -344.868701    2      1      

Converged after 53 iterations.

Dipole moment: (-55.113725, -36.679704, 0.100470) |e|*Ang

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

Kinetic:        +27.767332
Potential:     -237.742988
External:        +0.000000
XC:            -155.676170
Entropy (-ST):   -2.125760
Local:          +21.846004
--------------------------
Free energy:   -345.931582
Extrapolated:  -344.868701

Fermi level: -6.77494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.81676    0.13401
  0   343     -6.80858    0.12963
  0   344     -6.78349    0.11586
  0   345     -6.75355    0.09927

  1   342     -6.78037    0.22826
  1   343     -6.75229    0.19716
  1   344     -6.73793    0.18156
  1   345     -6.73159    0.17479



Forces in eV/Ang:
  0 O    -0.00041   -0.02136    0.89946
  1 Pd    0.00097   -0.00675   -0.15205
  2 Pd   -0.00025    0.03825    0.33986
  3 O    -1.44281    0.00069   -0.73066
  4 O     1.44277    0.00076   -0.73122
  5 O     0.00005   -0.03581   -1.17801
  6 O     0.00025    0.00037    1.08435
  7 Pd   -0.00538    0.01408    0.28402
  8 Pd   -0.00563    0.08983    0.62632
  9 O    -1.18085    0.00555    0.06740
 10 O     1.18118    0.00624    0.06890
 11 O     0.00064   -0.00132   -0.44544
 12 O     0.00077   -0.15048   -0.05433
 13 Pd   -0.00822    0.09780   -0.17808
 14 Pd    0.00019   -0.00053   -0.00361
 15 O    -0.02082    0.01049    0.01235
 16 O     0.02228    0.01025    0.00593
 17 O    -0.00219    0.00884   -0.44328
 18 O    -0.00108   -0.00311   -0.00949
 19 Pd    0.00109   -0.00344    0.05447
 20 Pd    0.01260    0.03635   -0.02986
 21 O    -0.15439    0.22897    0.14990
 22 O     0.14502    0.24215    0.14403
 23 O     0.01861   -0.01360    0.02734
 24 O     0.00070    0.00251    0.87517
 25 Pd   -0.00009   -0.02597   -0.15523
 26 Pd    0.00032   -0.00037    0.34620
 27 O    -1.44937    0.01398   -0.73022
 28 O     1.44960    0.01406   -0.73008
 29 O     0.00065    0.00109   -1.17858
 30 O    -0.00058    0.00065    1.13175
 31 Pd   -0.00013   -0.02873    0.27917
 32 Pd   -0.00238   -0.01016    0.49633
 33 O    -1.18907   -0.01729    0.05947
 34 O     1.18817   -0.01751    0.05632
 35 O     0.00381    0.00033   -0.49335
 36 O     0.00041    0.05570    0.17489
 37 Pd    0.02795   -0.00953   -0.06661
 38 Pd    0.00298    0.03081    0.02455
 39 O     0.00325   -0.00126    0.02199
 40 O    -0.00895   -0.01045    0.01093
 41 O     0.00607   -0.03631   -0.32873
 42 O    -0.00652    0.01050    0.02367
 43 Pd   -0.03427   -0.00024   -0.10048
 44 Pd   -0.24158   -0.09811   -0.52027
 45 O     0.14390   -0.00203    0.06289
 46 O    -0.10286   -0.01173    0.10611
 47 O    -0.01469    0.03779   -0.00884
 48 O    -0.00054    0.01644    0.89205
 49 Pd   -0.00025    0.03734   -0.15077
 50 Pd   -0.00032   -0.03802    0.33970
 51 O    -1.45229   -0.01451   -0.72990
 52 O     1.45271   -0.01450   -0.72999
 53 O     0.00114    0.02627   -1.19124
 54 O     0.00079   -0.00007    1.09204
 55 Pd   -0.00273    0.00951    0.26761
 56 Pd   -0.00415   -0.05240    0.53279
 57 O    -1.19965    0.01247    0.06427
 58 O     1.19872    0.01200    0.06380
 59 O    -0.00130    0.00863   -0.45270
 60 O     0.00070    0.13921   -0.13715
 61 Pd    0.03131   -0.13082   -0.14727
 62 Pd   -0.00295   -0.01436    0.00242
 63 O     0.01189   -0.00324    0.01283
 64 O    -0.02109    0.00453   -0.00451
 65 O    -0.00227    0.01948   -0.05736
 66 O    -0.00080    0.02743   -0.02300
 67 Pd   -0.00469   -0.04737   -0.00946
 68 Pd    0.01657   -0.03342    0.08327
 69 O    -0.11261   -0.26991    0.43123
 70 O     0.15893   -0.34350    0.42236
 71 O     0.00332    0.00098    0.02428
 72 N     0.64085   -0.56710   -1.95652
 73 N    -0.24145    2.51196   -0.01628
 74 O    -0.22964   -1.80225    2.13619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.687380    3.148433   25.663744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.008927    3.083216   24.590977    ( 0.0000,  0.0000,  0.0000)
  74 O      3.363170    3.898160   23.263244    ( 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  23:23:34  -2.64   +inf  -346.452738    37     1      
iter:   2  23:29:38  -1.54  -1.95  -392.852398    37     1      
iter:   3  23:35:43  -1.95  -1.25  -347.016280    37     1      
iter:   4  23:41:49  -2.43  -1.90  -345.489170    37     1      
iter:   5  23:47:56  -3.18  -2.22  -345.070047    4      1      
iter:   6  23:54:01  -3.55  -2.59  -345.004311    3      1      
iter:   7  00:00:14  -3.60  -2.76  -344.965777    3      1      
iter:   8  00:06:19  -3.62  -2.79  -344.933418    3      1      
iter:   9  00:12:23  -4.10  -3.12  -344.927237    3      1      
iter:  10  00:18:29  -4.40  -3.26  -344.921780    3      1      
iter:  11  00:24:35  -4.84  -3.59  -344.921739    3      1      
iter:  12  00:30:40  -4.87  -3.53  -344.921071    3      1      
iter:  13  00:36:45  -5.11  -3.46  -344.923066    3      1      
iter:  14  00:42:51  -5.09  -3.31  -344.921010    3      1      
iter:  15  00:48:54  -5.42  -3.71  -344.919801    3      1      
iter:  16  00:54:58  -5.27  -3.58  -344.919890    3      1      
iter:  17  01:01:00  -5.19  -4.02  -344.919642    2      1      
iter:  18  01:07:05  -5.46  -4.09  -344.919661    2      1      
iter:  19  01:13:09  -5.99  -3.84  -344.920779    2      1      
iter:  20  01:19:12  -6.00  -3.55  -344.919611    2      1      
iter:  21  01:25:16  -6.39  -4.18  -344.919265    3      1      
iter:  22  01:31:20  -6.50  -4.09  -344.919525    3      1      
iter:  23  01:37:05  -6.76  -4.31  -344.919497    2      1      
iter:  24  01:42:43  -7.01  -4.46  -344.919515    2      1      
iter:  25  01:48:21  -6.82  -4.44  -344.919842    2      1      
iter:  26  01:54:00  -7.02  -3.92  -344.919558    2      1      
iter:  27  01:59:38  -7.03  -4.63  -344.919440    2      1      
iter:  28  02:05:15  -7.27  -4.46  -344.919605    2      1      
iter:  29  02:10:54  -7.39  -4.80  -344.919590    2      1      
iter:  30  02:16:33  -7.45  -5.09  -344.919592    2      1      

Converged after 30 iterations.

Dipole moment: (-55.116518, -36.692343, 0.136289) |e|*Ang

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

Kinetic:        +30.230595
Potential:     -239.577109
External:        +0.000000
XC:            -156.367439
Entropy (-ST):   -2.121093
Local:          +21.854908
--------------------------
Free energy:   -345.980139
Extrapolated:  -344.919592

Fermi level: -6.74417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.78609    0.13406
  0   343     -6.77779    0.12961
  0   344     -6.75137    0.11511
  0   345     -6.72303    0.09941

  1   342     -6.74955    0.22819
  1   343     -6.72163    0.19728
  1   344     -6.70731    0.18172
  1   345     -6.70116    0.17516



Forces in eV/Ang:
  0 O    -0.00041   -0.02133    0.90124
  1 Pd    0.00094   -0.00642   -0.14949
  2 Pd   -0.00025    0.03835    0.34114
  3 O    -1.44298    0.00078   -0.73008
  4 O     1.44296    0.00087   -0.73065
  5 O     0.00004   -0.03579   -1.17868
  6 O     0.00025    0.00036    1.08460
  7 Pd   -0.00536    0.01416    0.28509
  8 Pd   -0.00557    0.09011    0.62877
  9 O    -1.18070    0.00575    0.06778
 10 O     1.18101    0.00645    0.06924
 11 O     0.00060   -0.00116   -0.44566
 12 O     0.00074   -0.15006   -0.05772
 13 Pd   -0.00801    0.09478   -0.17927
 14 Pd    0.00021   -0.00054   -0.00347
 15 O    -0.02096    0.01066    0.01257
 16 O     0.02238    0.01044    0.00618
 17 O    -0.00241    0.00728   -0.44130
 18 O    -0.00153   -0.00316   -0.00936
 19 Pd    0.00119   -0.00506    0.05175
 20 Pd    0.01178    0.04385   -0.03405
 21 O    -0.15512    0.22814    0.14845
 22 O     0.14593    0.24177    0.14344
 23 O     0.01979   -0.01370    0.03271
 24 O     0.00070    0.00243    0.87699
 25 Pd   -0.00009   -0.02664   -0.15258
 26 Pd    0.00031   -0.00049    0.34732
 27 O    -1.44950    0.01392   -0.72967
 28 O     1.44973    0.01400   -0.72953
 29 O     0.00065    0.00141   -1.17730
 30 O    -0.00056    0.00054    1.13221
 31 Pd   -0.00011   -0.02855    0.28011
 32 Pd   -0.00249   -0.01151    0.49593
 33 O    -1.18925   -0.01748    0.05997
 34 O     1.18835   -0.01766    0.05677
 35 O     0.00380    0.00017   -0.49386
 36 O     0.00041    0.05307    0.17741
 37 Pd    0.02691   -0.01249   -0.06643
 38 Pd    0.00335    0.03090    0.02390
 39 O     0.00312   -0.00146    0.02274
 40 O    -0.00893   -0.01071    0.01226
 41 O     0.00523   -0.04742   -0.31757
 42 O    -0.00672    0.01062    0.02527
 43 Pd   -0.03185    0.00131   -0.10920
 44 Pd   -0.24127   -0.06664   -0.55980
 45 O     0.14577    0.00420    0.06666
 46 O    -0.10532   -0.00941    0.10177
 47 O    -0.01471    0.03755   -0.00487
 48 O    -0.00054    0.01639    0.89376
 49 Pd   -0.00025    0.03772   -0.14821
 50 Pd   -0.00032   -0.03799    0.34075
 51 O    -1.45242   -0.01453   -0.72941
 52 O     1.45284   -0.01452   -0.72951
 53 O     0.00111    0.02611   -1.19164
 54 O     0.00079    0.00005    1.09279
 55 Pd   -0.00271    0.00914    0.26852
 56 Pd   -0.00415   -0.05156    0.53487
 57 O    -1.19981    0.01254    0.06499
 58 O     1.19889    0.01208    0.06450
 59 O    -0.00134    0.00864   -0.45290
 60 O     0.00085    0.14255   -0.13830
 61 Pd    0.03136   -0.12443   -0.14798
 62 Pd   -0.00306   -0.01417    0.00248
 63 O     0.01314   -0.00338    0.01369
 64 O    -0.02223    0.00455   -0.00365
 65 O    -0.00276    0.02041   -0.06010
 66 O    -0.00107    0.02753   -0.02182
 67 Pd   -0.00413   -0.04730   -0.01853
 68 Pd    0.01729   -0.03141    0.07739
 69 O    -0.11469   -0.27151    0.43456
 70 O     0.16150   -0.34497    0.42431
 71 O     0.00342    0.00175    0.02641
 72 N    -0.04515   -0.49301    0.26857
 73 N     0.41700    2.43665   -2.21656
 74 O    -0.26160   -1.83969    2.16451

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.677249    3.151708   25.652112    ( 0.0000,  0.0000,  0.0000)
  73 N      3.005059    3.088868   24.579149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.367601    3.858607   23.259251    ( 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  02:28:25  -2.49   +inf  -345.131799    4      1      
iter:   2  02:34:30  -2.83  -2.62  -347.674659    4      1      
iter:   3  02:40:35  -3.21  -1.87  -345.128240    4      1      
iter:   4  02:46:41  -3.70  -2.53  -345.049435    4      1      
iter:   5  02:52:47  -4.18  -3.14  -345.037056    3      1      
iter:   6  02:58:52  -4.30  -3.17  -345.032651    3      1      
iter:   7  03:04:58  -4.62  -3.27  -345.031347    3      1      
iter:   8  03:11:04  -4.85  -3.61  -345.030090    3      1      
iter:   9  03:17:09  -4.91  -3.67  -345.029049    3      1      
iter:  10  03:23:14  -5.06  -3.58  -345.030265    3      1      
iter:  11  03:29:18  -5.30  -3.58  -345.028951    2      1      
iter:  12  03:35:22  -5.33  -3.98  -345.028785    2      1      
iter:  13  03:41:26  -5.76  -3.80  -345.029127    3      1      
iter:  14  03:47:29  -5.90  -3.72  -345.028597    2      1      
iter:  15  03:53:33  -5.91  -4.14  -345.028605    2      1      
iter:  16  03:59:39  -6.44  -4.38  -345.028844    2      1      
iter:  17  04:05:43  -6.72  -4.20  -345.028618    2      1      
iter:  18  04:11:46  -7.08  -4.46  -345.028677    2      1      
iter:  19  04:17:49  -6.72  -4.50  -345.028849    2      1      
iter:  20  04:23:53  -6.99  -3.95  -345.028647    2      1      
iter:  21  04:29:59  -7.37  -4.63  -345.028662    2      1      
iter:  22  04:36:04  -7.41  -4.91  -345.028667    2      1      

Converged after 22 iterations.

Dipole moment: (-55.117791, -36.698429, 0.173728) |e|*Ang

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

Kinetic:        +30.161678
Potential:     -239.460085
External:        +0.000000
XC:            -156.526356
Entropy (-ST):   -2.112192
Local:          +21.852192
--------------------------
Free energy:   -346.084763
Extrapolated:  -345.028667

Fermi level: -6.71282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.75555    0.13449
  0   343     -6.74632    0.12955
  0   344     -6.71953    0.11484
  0   345     -6.69432    0.10086

  1   342     -6.71813    0.22811
  1   343     -6.69103    0.19811
  1   344     -6.67684    0.18267
  1   345     -6.67007    0.17543



Forces in eV/Ang:
  0 O    -0.00036   -0.02123    0.90042
  1 Pd    0.00073   -0.00615   -0.14857
  2 Pd   -0.00025    0.03848    0.34100
  3 O    -1.44325    0.00080   -0.73046
  4 O     1.44326    0.00088   -0.73100
  5 O     0.00014   -0.03542   -1.18162
  6 O     0.00027    0.00027    1.08486
  7 Pd   -0.00530    0.01420    0.28460
  8 Pd   -0.00525    0.08931    0.63328
  9 O    -1.18079    0.00573    0.06748
 10 O     1.18105    0.00642    0.06893
 11 O     0.00048   -0.00094   -0.44532
 12 O     0.00074   -0.15226   -0.06889
 13 Pd   -0.00721    0.09116   -0.18171
 14 Pd    0.00029   -0.00140   -0.00268
 15 O    -0.02038    0.01086    0.01295
 16 O     0.02167    0.01059    0.00642
 17 O    -0.00260    0.00590   -0.43590
 18 O    -0.00146   -0.00339   -0.00944
 19 Pd    0.00119   -0.00619    0.04816
 20 Pd    0.01315    0.04106   -0.05220
 21 O    -0.15580    0.22850    0.15301
 22 O     0.14660    0.24113    0.14853
 23 O     0.01991   -0.01189    0.03926
 24 O     0.00067    0.00236    0.87645
 25 Pd   -0.00013   -0.02811   -0.15160
 26 Pd    0.00028   -0.00058    0.34681
 27 O    -1.44970    0.01388   -0.73025
 28 O     1.44992    0.01395   -0.73014
 29 O     0.00057    0.00177   -1.17668
 30 O    -0.00045    0.00046    1.13307
 31 Pd   -0.00016   -0.02806    0.27928
 32 Pd   -0.00246   -0.01344    0.49480
 33 O    -1.18980   -0.01775    0.06000
 34 O     1.18891   -0.01795    0.05682
 35 O     0.00374   -0.00001   -0.49407
 36 O     0.00060    0.05047    0.17974
 37 Pd    0.02373   -0.02187   -0.06390
 38 Pd    0.00330    0.03081    0.02350
 39 O     0.00499   -0.00161    0.02307
 40 O    -0.01039   -0.01017    0.01241
 41 O     0.00458   -0.05941   -0.26703
 42 O    -0.00646    0.01116    0.02696
 43 Pd   -0.02945    0.00101   -0.12312
 44 Pd   -0.22632   -0.00266   -0.74723
 45 O     0.14221    0.00999    0.06649
 46 O    -0.10304   -0.00573    0.10747
 47 O    -0.01143    0.03789    0.00551
 48 O    -0.00050    0.01647    0.89300
 49 Pd   -0.00029    0.03864   -0.14736
 50 Pd   -0.00032   -0.03802    0.34020
 51 O    -1.45256   -0.01452   -0.72999
 52 O     1.45298   -0.01450   -0.73011
 53 O     0.00120    0.02599   -1.19390
 54 O     0.00080    0.00017    1.09357
 55 Pd   -0.00276    0.00882    0.26779
 56 Pd   -0.00381   -0.05064    0.53735
 57 O    -1.20023    0.01286    0.06512
 58 O     1.19931    0.01241    0.06463
 59 O    -0.00148    0.00860   -0.45264
 60 O     0.00062    0.14369   -0.14338
 61 Pd    0.02854   -0.10427   -0.14921
 62 Pd   -0.00301   -0.01384    0.00278
 63 O     0.01606   -0.00291    0.01433
 64 O    -0.02491    0.00445   -0.00280
 65 O    -0.00345    0.02183   -0.05910
 66 O    -0.00072    0.02748   -0.02163
 67 Pd   -0.00333   -0.04745   -0.03525
 68 Pd    0.01702   -0.02966    0.07080
 69 O    -0.11636   -0.27030    0.44969
 70 O     0.15989   -0.34009    0.43983
 71 O     0.00311    0.00161    0.03107
 72 N     0.05755   -0.58283    0.19530
 73 N     0.56606    2.80144   -2.52920
 74 O    -0.44624   -2.17648    2.67968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.667057    3.155010   25.641175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.001665    3.094219   24.566562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.371643    3.818990   23.255490    ( 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  04:59:16  -2.47   +inf  -345.227504    3      1      
iter:   2  05:05:22  -3.00  -2.74  -346.777024    4      1      
iter:   3  05:11:27  -3.41  -1.96  -345.199613    3      1      
iter:   4  05:17:35  -3.85  -2.72  -345.174868    3      1      
iter:   5  05:23:41  -4.16  -3.17  -345.163136    3      1      
iter:   6  05:29:46  -4.14  -3.15  -345.157260    3      1      
iter:   7  05:35:55  -4.59  -3.36  -345.156985    3      1      
iter:   8  05:42:01  -4.86  -3.61  -345.155682    3      1      
iter:   9  05:48:05  -4.86  -3.75  -345.154569    3      1      
iter:  10  05:54:11  -4.86  -3.72  -345.155806    3      1      
iter:  11  06:00:17  -5.17  -3.64  -345.154566    3      1      
iter:  12  06:06:21  -5.46  -4.03  -345.154880    2      1      
iter:  13  06:12:27  -5.81  -3.62  -345.154781    3      1      
iter:  14  06:18:32  -6.07  -3.85  -345.154412    2      1      
iter:  15  06:24:35  -6.10  -4.27  -345.154422    2      1      
iter:  16  06:30:39  -6.59  -4.42  -345.154790    2      1      
iter:  17  06:36:43  -6.71  -4.04  -345.154440    2      1      
iter:  18  06:42:49  -7.04  -4.48  -345.154467    2      1      
iter:  19  06:48:53  -6.63  -4.64  -345.154586    2      1      
iter:  20  06:54:59  -7.10  -4.29  -345.154475    2      1      
iter:  21  07:01:03  -7.31  -4.50  -345.154503    2      1      
iter:  22  07:06:49  -7.38  -4.75  -345.154512    2      1      
iter:  23  07:12:28  -8.04  -4.98  -345.154443    2      1      

Converged after 23 iterations.

Dipole moment: (-55.118061, -36.704384, 0.211275) |e|*Ang

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

Kinetic:        +30.099459
Potential:     -239.383991
External:        +0.000000
XC:            -156.669854
Entropy (-ST):   -2.105874
Local:          +21.852880
--------------------------
Free energy:   -346.207381
Extrapolated:  -345.154443

Fermi level: -6.68064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.72422    0.13495
  0   343     -6.71411    0.12953
  0   344     -6.68693    0.11460
  0   345     -6.66453    0.10218

  1   342     -6.68523    0.22732
  1   343     -6.65942    0.19873
  1   344     -6.64555    0.18363
  1   345     -6.63835    0.17592



Forces in eV/Ang:
  0 O    -0.00032   -0.02115    0.89981
  1 Pd    0.00051   -0.00622   -0.14655
  2 Pd   -0.00025    0.03856    0.34239
  3 O    -1.44305    0.00064   -0.73043
  4 O     1.44309    0.00071   -0.73094
  5 O     0.00019   -0.03516   -1.18385
  6 O     0.00028    0.00016    1.08833
  7 Pd   -0.00524    0.01403    0.28580
  8 Pd   -0.00492    0.08869    0.63843
  9 O    -1.18077    0.00551    0.06784
 10 O     1.18097    0.00620    0.06931
 11 O     0.00040   -0.00072   -0.44518
 12 O     0.00091   -0.15431   -0.07778
 13 Pd   -0.00631    0.08878   -0.18360
 14 Pd    0.00028   -0.00195   -0.00300
 15 O    -0.01990    0.01081    0.01323
 16 O     0.02102    0.01056    0.00670
 17 O    -0.00273    0.00568   -0.43191
 18 O    -0.00147   -0.00308   -0.00932
 19 Pd    0.00119   -0.00793    0.04334
 20 Pd    0.01487    0.03188   -0.07564
 21 O    -0.15608    0.22812    0.15554
 22 O     0.14657    0.23964    0.15173
 23 O     0.02043   -0.01089    0.04502
 24 O     0.00064    0.00243    0.87613
 25 Pd   -0.00019   -0.02903   -0.14950
 26 Pd    0.00025   -0.00044    0.34800
 27 O    -1.44941    0.01400   -0.73039
 28 O     1.44963    0.01406   -0.73030
 29 O     0.00052    0.00204   -1.17590
 30 O    -0.00034    0.00060    1.13662
 31 Pd   -0.00022   -0.02745    0.28030
 32 Pd   -0.00239   -0.01452    0.49565
 33 O    -1.19019   -0.01784    0.06063
 34 O     1.18930   -0.01807    0.05755
 35 O     0.00368   -0.00000   -0.49434
 36 O     0.00066    0.04871    0.18140
 37 Pd    0.02078   -0.03121   -0.06248
 38 Pd    0.00314    0.03063    0.02200
 39 O     0.00683   -0.00175    0.02353
 40 O    -0.01164   -0.00967    0.01279
 41 O     0.00242   -0.06719   -0.21779
 42 O    -0.00650    0.01103    0.02907
 43 Pd   -0.02804    0.00119   -0.14061
 44 Pd   -0.20471    0.04819   -0.91610
 45 O     0.13836    0.01680    0.06894
 46 O    -0.10177   -0.00264    0.11436
 47 O    -0.00823    0.03854    0.01446
 48 O    -0.00046    0.01647    0.89255
 49 Pd   -0.00034    0.03933   -0.14537
 50 Pd   -0.00032   -0.03823    0.34128
 51 O    -1.45229   -0.01448   -0.72999
 52 O     1.45270   -0.01445   -0.73013
 53 O     0.00124    0.02598   -1.19561
 54 O     0.00081    0.00012    1.09699
 55 Pd   -0.00281    0.00861    0.26882
 56 Pd   -0.00344   -0.05050    0.54053
 57 O    -1.20053    0.01312    0.06576
 58 O     1.19961    0.01271    0.06533
 59 O    -0.00154    0.00840   -0.45241
 60 O     0.00057    0.14367   -0.14729
 61 Pd    0.02537   -0.08623   -0.15067
 62 Pd   -0.00294   -0.01387    0.00170
 63 O     0.01841   -0.00217    0.01470
 64 O    -0.02683    0.00456   -0.00204
 65 O    -0.00394    0.02295   -0.05931
 66 O    -0.00051    0.02734   -0.02086
 67 Pd   -0.00311   -0.04632   -0.05187
 68 Pd    0.01636   -0.02805    0.06193
 69 O    -0.11761   -0.26846    0.45962
 70 O     0.15743   -0.33364    0.45091
 71 O     0.00288    0.00122    0.03450
 72 N     0.09413   -0.61786   -0.13447
 73 N     0.59034    3.11516   -2.72970
 74 O    -0.58319   -2.42651    3.25230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.657459    3.157776   25.632005    ( 0.0000,  0.0000,  0.0000)
  73 N      2.998800    3.100428   24.553738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.375815    3.779445   23.251152    ( 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  07:24:22  -2.47   +inf  -345.347023    3      1      
iter:   2  07:30:26  -3.26  -2.84  -345.381723    4      1      
iter:   3  07:36:31  -3.79  -2.53  -345.310042    4      1      
iter:   4  07:42:39  -3.82  -3.33  -345.330608    3      1      
iter:   5  07:48:45  -4.14  -2.74  -345.313543    3      1      
iter:   6  07:54:49  -4.33  -2.89  -345.295537    3      1      
iter:   7  08:00:55  -4.70  -3.67  -345.294908    3      1      
iter:   8  08:07:01  -4.90  -3.71  -345.293792    3      1      
iter:   9  08:13:04  -4.79  -3.45  -345.297022    3      1      
iter:  10  08:19:09  -4.96  -3.36  -345.294089    3      1      
iter:  11  08:25:13  -5.16  -3.63  -345.294015    2      1      
iter:  12  08:31:18  -5.48  -3.56  -345.293546    2      1      
iter:  13  08:37:22  -5.63  -3.91  -345.293292    2      1      
iter:  14  08:43:26  -5.46  -4.11  -345.292946    2      1      
iter:  15  08:49:31  -6.28  -4.01  -345.293333    3      1      
iter:  16  08:55:36  -6.18  -4.12  -345.293079    2      1      
iter:  17  09:01:39  -6.53  -4.14  -345.293071    2      1      
iter:  18  09:07:42  -6.61  -4.20  -345.293129    2      1      
iter:  19  09:13:47  -6.69  -4.31  -345.293117    2      1      
iter:  20  09:19:40  -6.74  -4.37  -345.293086    2      1      
iter:  21  09:25:19  -6.71  -4.53  -345.293413    2      1      
iter:  22  09:30:58  -6.95  -4.26  -345.293135    2      1      
iter:  23  09:36:35  -7.13  -4.50  -345.293143    2      1      
iter:  24  09:42:13  -7.50  -4.51  -345.293152    2      1      

Converged after 24 iterations.

Dipole moment: (-55.117585, -36.709795, 0.248033) |e|*Ang

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

Kinetic:        +29.831132
Potential:     -239.158048
External:        +0.000000
XC:            -156.766313
Entropy (-ST):   -2.100942
Local:          +21.850549
--------------------------
Free energy:   -346.343622
Extrapolated:  -345.293152

Fermi level: -6.65020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.69452    0.13534
  0   343     -6.68391    0.12966
  0   344     -6.65632    0.11451
  0   345     -6.63637    0.10344

  1   342     -6.65275    0.22505
  1   343     -6.62962    0.19944
  1   344     -6.61575    0.18432
  1   345     -6.60796    0.17597



Forces in eV/Ang:
  0 O    -0.00029   -0.02124    0.89924
  1 Pd    0.00030   -0.00658   -0.14687
  2 Pd   -0.00024    0.03835    0.34171
  3 O    -1.44343    0.00030   -0.73052
  4 O     1.44351    0.00035   -0.73100
  5 O     0.00026   -0.03497   -1.18612
  6 O     0.00030   -0.00024    1.08508
  7 Pd   -0.00519    0.01361    0.28408
  8 Pd   -0.00462    0.08775    0.64029
  9 O    -1.18083    0.00502    0.06745
 10 O     1.18095    0.00571    0.06893
 11 O     0.00033   -0.00095   -0.44524
 12 O     0.00102   -0.15637   -0.08577
 13 Pd   -0.00543    0.08702   -0.18494
 14 Pd    0.00026   -0.00284   -0.00311
 15 O    -0.01959    0.01050    0.01341
 16 O     0.02052    0.01026    0.00688
 17 O    -0.00254    0.00529   -0.42990
 18 O    -0.00146   -0.00287   -0.00846
 19 Pd    0.00120   -0.00970    0.04044
 20 Pd    0.01612    0.01655   -0.10044
 21 O    -0.15585    0.22773    0.15889
 22 O     0.14592    0.23807    0.15579
 23 O     0.02112   -0.00953    0.05223
 24 O     0.00062    0.00264    0.87575
 25 Pd   -0.00024   -0.02985   -0.14994
 26 Pd    0.00022   -0.00007    0.34722
 27 O    -1.44965    0.01406   -0.73080
 28 O     1.44987    0.01411   -0.73075
 29 O     0.00050    0.00225   -1.17568
 30 O    -0.00024    0.00103    1.13359
 31 Pd   -0.00029   -0.02697    0.27837
 32 Pd   -0.00233   -0.01488    0.49434
 33 O    -1.19049   -0.01794    0.06033
 34 O     1.18962   -0.01821    0.05733
 35 O     0.00361    0.00035   -0.49460
 36 O     0.00054    0.04823    0.18140
 37 Pd    0.01829   -0.04079   -0.06088
 38 Pd    0.00299    0.03069    0.02106
 39 O     0.00845   -0.00172    0.02382
 40 O    -0.01267   -0.00904    0.01282
 41 O     0.00052   -0.07078   -0.16990
 42 O    -0.00646    0.01092    0.03119
 43 Pd   -0.02641    0.00101   -0.15671
 44 Pd   -0.18395    0.09178   -1.06531
 45 O     0.13496    0.02254    0.07123
 46 O    -0.10069    0.00006    0.12285
 47 O    -0.00470    0.03817    0.02599
 48 O    -0.00043    0.01651    0.89223
 49 Pd   -0.00040    0.04022   -0.14571
 50 Pd   -0.00032   -0.03837    0.34059
 51 O    -1.45259   -0.01422   -0.73016
 52 O     1.45299   -0.01416   -0.73032
 53 O     0.00131    0.02601   -1.19731
 54 O     0.00082    0.00004    1.09328
 55 Pd   -0.00286    0.00885    0.26691
 56 Pd   -0.00309   -0.05066    0.54041
 57 O    -1.20080    0.01365    0.06549
 58 O     1.19989    0.01328    0.06510
 59 O    -0.00161    0.00827   -0.45257
 60 O     0.00044    0.14219   -0.15082
 61 Pd    0.02233   -0.06914   -0.15154
 62 Pd   -0.00287   -0.01385    0.00093
 63 O     0.02024   -0.00132    0.01499
 64 O    -0.02829    0.00480   -0.00141
 65 O    -0.00420    0.02357   -0.05911
 66 O    -0.00034    0.02712   -0.01929
 67 Pd   -0.00301   -0.04411   -0.06539
 68 Pd    0.01552   -0.02645    0.05555
 69 O    -0.11793   -0.26587    0.46861
 70 O     0.15401   -0.32675    0.46173
 71 O     0.00270    0.00090    0.03881
 72 N     0.18095   -0.69141   -0.49284
 73 N     0.62779    3.27334   -2.66051
 74 O    -0.74569   -2.68362    3.76839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.650970    3.157508   25.628113    ( 0.0000,  0.0000,  0.0000)
  73 N      2.998502    3.107014   24.544654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.378931    3.739877   23.246185    ( 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  09:54:09  -2.53   +inf  -345.478302    3      1      
iter:   2  10:00:18  -3.11  -2.79  -346.693568    3      1      
iter:   3  10:06:24  -3.54  -2.00  -345.447513    3      1      
iter:   4  10:12:29  -3.92  -2.90  -345.442638    3      1      
iter:   5  10:18:34  -4.15  -3.18  -345.431513    3      1      
iter:   6  10:24:40  -4.09  -3.26  -345.428056    3      1      
iter:   7  10:30:45  -4.64  -3.49  -345.427839    2      1      
iter:   8  10:36:50  -5.04  -3.67  -345.426802    3      1      
iter:   9  10:42:53  -4.82  -3.66  -345.426039    3      1      
iter:  10  10:48:55  -4.82  -3.62  -345.428486    3      1      
iter:  11  10:54:59  -4.99  -3.36  -345.425704    3      1      
iter:  12  11:01:04  -5.43  -4.08  -345.425562    3      1      
iter:  13  11:07:08  -5.85  -3.89  -345.426268    3      1      
iter:  14  11:13:12  -6.10  -3.79  -345.425543    2      1      
iter:  15  11:19:19  -6.30  -4.26  -345.425563    3      1      
iter:  16  11:25:23  -6.86  -4.53  -345.425582    2      1      
iter:  17  11:31:25  -7.10  -4.61  -345.425582    2      1      
iter:  18  11:37:28  -7.27  -4.65  -345.425623    2      1      
iter:  19  11:43:25  -7.25  -4.36  -345.425614    2      1      
iter:  20  11:49:08  -7.21  -4.55  -345.425501    2      1      
iter:  21  11:54:46  -7.25  -4.63  -345.425619    2      1      
iter:  22  12:00:25  -7.86  -4.86  -345.425586    2      1      

Converged after 22 iterations.

Dipole moment: (-55.116271, -36.713797, 0.281435) |e|*Ang

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

Kinetic:        +29.377939
Potential:     -238.798692
External:        +0.000000
XC:            -156.807033
Entropy (-ST):   -2.097285
Local:          +21.850842
--------------------------
Free energy:   -346.474229
Extrapolated:  -345.425586

Fermi level: -6.62186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.66678    0.13566
  0   343     -6.65567    0.12972
  0   344     -6.62735    0.11416
  0   345     -6.60959    0.10431

  1   342     -6.62259    0.22304
  1   343     -6.60179    0.20000
  1   344     -6.58798    0.18494
  1   345     -6.57982    0.17619



Forces in eV/Ang:
  0 O    -0.00026   -0.02114    0.89908
  1 Pd    0.00013   -0.00591   -0.14614
  2 Pd   -0.00024    0.03869    0.34236
  3 O    -1.44339    0.00065   -0.73072
  4 O     1.44350    0.00070   -0.73117
  5 O     0.00029   -0.03478   -1.18813
  6 O     0.00031    0.00003    1.08648
  7 Pd   -0.00515    0.01411    0.28504
  8 Pd   -0.00436    0.08781    0.64404
  9 O    -1.18071    0.00540    0.06774
 10 O     1.18079    0.00607    0.06924
 11 O     0.00027   -0.00052   -0.44477
 12 O     0.00121   -0.15725   -0.09210
 13 Pd   -0.00470    0.08628   -0.18482
 14 Pd    0.00027   -0.00272   -0.00235
 15 O    -0.01921    0.01093    0.01368
 16 O     0.02001    0.01072    0.00718
 17 O    -0.00278    0.00459   -0.42456
 18 O    -0.00140   -0.00271   -0.00854
 19 Pd    0.00111   -0.01055    0.03549
 20 Pd    0.01732    0.00369   -0.12283
 21 O    -0.15664    0.22752    0.15971
 22 O     0.14638    0.23663    0.15713
 23 O     0.02102   -0.00833    0.05649
 24 O     0.00060    0.00254    0.87570
 25 Pd   -0.00030   -0.03079   -0.14897
 26 Pd    0.00019   -0.00051    0.34757
 27 O    -1.44965    0.01390   -0.73095
 28 O     1.44988    0.01394   -0.73091
 29 O     0.00048    0.00230   -1.17572
 30 O    -0.00015    0.00054    1.13566
 31 Pd   -0.00034   -0.02685    0.27921
 32 Pd   -0.00226   -0.01618    0.49547
 33 O    -1.19077   -0.01829    0.06078
 34 O     1.18991   -0.01857    0.05787
 35 O     0.00359   -0.00020   -0.49431
 36 O     0.00053    0.04681    0.18200
 37 Pd    0.01626   -0.04910   -0.05798
 38 Pd    0.00280    0.02966    0.02111
 39 O     0.00979   -0.00199    0.02453
 40 O    -0.01352   -0.00877    0.01333
 41 O    -0.00215   -0.07372   -0.12992
 42 O    -0.00668    0.01088    0.03213
 43 Pd   -0.02529    0.00005   -0.17289
 44 Pd   -0.16495    0.12585   -1.19860
 45 O     0.12871    0.02805    0.07745
 46 O    -0.09746    0.00348    0.12990
 47 O    -0.00206    0.03755    0.03491
 48 O    -0.00040    0.01667    0.89191
 49 Pd   -0.00045    0.04024   -0.14515
 50 Pd   -0.00032   -0.03828    0.34068
 51 O    -1.45242   -0.01443   -0.73053
 52 O     1.45281   -0.01436   -0.73069
 53 O     0.00132    0.02610   -1.19848
 54 O     0.00082    0.00026    1.09593
 55 Pd   -0.00291    0.00842    0.26790
 56 Pd   -0.00280   -0.05050    0.54244
 57 O    -1.20087    0.01352    0.06584
 58 O     1.19996    0.01317    0.06549
 59 O    -0.00170    0.00842   -0.45204
 60 O     0.00047    0.14134   -0.15292
 61 Pd    0.01966   -0.05537   -0.15104
 62 Pd   -0.00275   -0.01361    0.00136
 63 O     0.02171   -0.00099    0.01536
 64 O    -0.02943    0.00453   -0.00069
 65 O    -0.00442    0.02448   -0.05771
 66 O     0.00013    0.02697   -0.01892
 67 Pd   -0.00321   -0.04174   -0.07958
 68 Pd    0.01477   -0.02480    0.04637
 69 O    -0.11872   -0.26408    0.47483
 70 O     0.15143   -0.32095    0.46934
 71 O     0.00249    0.00052    0.04094
 72 N     0.36798   -0.71068   -1.05236
 73 N     0.58491    3.39557   -2.44756
 74 O    -0.89368   -2.76892    4.27569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.647110    3.155686   25.626632    ( 0.0000,  0.0000,  0.0000)
  73 N      2.999756    3.112886   24.538453    ( 0.0000,  0.0000,  0.0000)
  74 O      3.380953    3.700229   23.241292    ( 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  12:12:19  -2.57   +inf  -345.578690    3      1      
iter:   2  12:18:23  -3.44  -3.01  -345.772868    3      1      
iter:   3  12:24:27  -3.85  -2.36  -345.577663    3      1      
iter:   4  12:30:32  -3.93  -2.87  -345.567747    3      1      
iter:   5  12:36:37  -4.11  -3.06  -345.554634    3      1      
iter:   6  12:42:41  -4.40  -3.24  -345.552296    3      1      
iter:   7  12:48:45  -4.92  -3.66  -345.551867    2      1      
iter:   8  12:54:53  -5.10  -3.66  -345.554945    3      1      
iter:   9  13:00:57  -5.11  -3.18  -345.550957    3      1      
iter:  10  13:07:00  -4.93  -3.65  -345.551830    2      1      
iter:  11  13:13:03  -5.27  -3.56  -345.549881    3      1      
iter:  12  13:19:07  -5.18  -3.55  -345.550619    3      1      
iter:  13  13:25:11  -5.53  -3.78  -345.550347    2      1      
iter:  14  13:31:16  -5.95  -4.09  -345.550333    2      1      
iter:  15  13:37:20  -6.03  -3.86  -345.550300    3      1      
iter:  16  13:43:25  -6.69  -4.00  -345.550213    2      1      
iter:  17  13:49:05  -6.50  -4.49  -345.550030    2      1      
iter:  18  13:54:43  -6.80  -4.26  -345.550286    2      1      
iter:  19  14:00:20  -7.02  -4.43  -345.550168    2      1      
iter:  20  14:05:58  -7.09  -4.47  -345.550123    2      1      
iter:  21  14:11:37  -7.18  -4.66  -345.550168    2      1      
iter:  22  14:17:17  -7.13  -4.51  -345.550159    2      1      
iter:  23  14:22:57  -7.44  -4.87  -345.550154    2      1      

Converged after 23 iterations.

Dipole moment: (-55.114561, -36.717762, 0.311206) |e|*Ang

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

Kinetic:        +28.957237
Potential:     -238.465391
External:        +0.000000
XC:            -156.843987
Entropy (-ST):   -2.094466
Local:          +21.849220
--------------------------
Free energy:   -346.597387
Extrapolated:  -345.550154

Fermi level: -6.59702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.64250    0.13595
  0   343     -6.63115    0.12989
  0   344     -6.60202    0.11389
  0   345     -6.58624    0.10513

  1   342     -6.59631    0.22143
  1   343     -6.57730    0.20039
  1   344     -6.56355    0.18538
  1   345     -6.55514    0.17636



Forces in eV/Ang:
  0 O    -0.00023   -0.02116    0.89859
  1 Pd   -0.00003   -0.00593   -0.14579
  2 Pd   -0.00023    0.03871    0.34282
  3 O    -1.44360    0.00055   -0.73071
  4 O     1.44373    0.00058   -0.73114
  5 O     0.00035   -0.03465   -1.18943
  6 O     0.00032   -0.00006    1.08525
  7 Pd   -0.00512    0.01401    0.28432
  8 Pd   -0.00413    0.08744    0.64592
  9 O    -1.18076    0.00524    0.06776
 10 O     1.18078    0.00591    0.06928
 11 O     0.00022   -0.00046   -0.44493
 12 O     0.00122   -0.15830   -0.09764
 13 Pd   -0.00401    0.08531   -0.18567
 14 Pd    0.00027   -0.00308   -0.00330
 15 O    -0.01889    0.01087    0.01381
 16 O     0.01953    0.01068    0.00729
 17 O    -0.00256    0.00305   -0.42385
 18 O    -0.00136   -0.00234   -0.00768
 19 Pd    0.00116   -0.01149    0.03316
 20 Pd    0.01722   -0.01214   -0.14502
 21 O    -0.15559    0.22682    0.16316
 22 O     0.14484    0.23490    0.16115
 23 O     0.02138   -0.00716    0.06288
 24 O     0.00058    0.00266    0.87536
 25 Pd   -0.00035   -0.03133   -0.14862
 26 Pd    0.00017   -0.00040    0.34789
 27 O    -1.44979    0.01392   -0.73104
 28 O     1.45002    0.01395   -0.73103
 29 O     0.00046    0.00238   -1.17548
 30 O    -0.00006    0.00062    1.13457
 31 Pd   -0.00040   -0.02655    0.27843
 32 Pd   -0.00219   -0.01650    0.49532
 33 O    -1.19103   -0.01841    0.06083
 34 O     1.19018   -0.01873    0.05799
 35 O     0.00353   -0.00016   -0.49446
 36 O     0.00042    0.04653    0.18137
 37 Pd    0.01459   -0.05622   -0.05688
 38 Pd    0.00269    0.02938    0.01937
 39 O     0.01109   -0.00203    0.02452
 40 O    -0.01436   -0.00834    0.01303
 41 O    -0.00340   -0.07427   -0.09995
 42 O    -0.00669    0.01061    0.03375
 43 Pd   -0.02341   -0.00052   -0.18469
 44 Pd   -0.14720    0.15259   -1.29634
 45 O     0.12474    0.03321    0.08351
 46 O    -0.09669    0.00676    0.13694
 47 O     0.00062    0.03671    0.04622
 48 O    -0.00037    0.01672    0.89151
 49 Pd   -0.00050    0.04057   -0.14491
 50 Pd   -0.00032   -0.03836    0.34093
 51 O    -1.45256   -0.01436   -0.73060
 52 O     1.45295   -0.01428   -0.73078
 53 O     0.00138    0.02618   -1.19914
 54 O     0.00083    0.00028    1.09472
 55 Pd   -0.00295    0.00841    0.26715
 56 Pd   -0.00254   -0.05073    0.54257
 57 O    -1.20108    0.01370    0.06593
 58 O     1.20019    0.01338    0.06563
 59 O    -0.00173    0.00837   -0.45220
 60 O     0.00031    0.13980   -0.15491
 61 Pd    0.01724   -0.04322   -0.15199
 62 Pd   -0.00270   -0.01362   -0.00013
 63 O     0.02290   -0.00045    0.01549
 64 O    -0.03032    0.00454   -0.00029
 65 O    -0.00445    0.02504   -0.05890
 66 O     0.00017    0.02673   -0.01734
 67 Pd   -0.00345   -0.03951   -0.08852
 68 Pd    0.01396   -0.02353    0.04220
 69 O    -0.11830   -0.26228    0.48274
 70 O     0.14799   -0.31554    0.47874
 71 O     0.00238    0.00001    0.04521
 72 N     0.54085   -0.71261   -1.59931
 73 N     0.50776    3.40948   -2.25811
 74 O    -1.02010   -2.80391    4.65507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.645170    3.152962   25.626852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.002085    3.117935   24.533302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.382000    3.660516   23.236628    ( 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  14:34:51  -2.59   +inf  -345.714515    3      1      
iter:   2  14:40:56  -3.16  -2.80  -346.808008    3      1      
iter:   3  14:47:00  -3.59  -2.03  -345.688114    3      1      
iter:   4  14:53:05  -3.95  -2.90  -345.681834    3      1      
iter:   5  14:59:10  -4.21  -3.24  -345.672514    3      1      
iter:   6  15:05:14  -4.19  -3.35  -345.670107    3      1      
iter:   7  15:11:20  -4.68  -3.56  -345.669959    3      1      
iter:   8  15:17:25  -5.10  -3.71  -345.669184    3      1      
iter:   9  15:23:29  -4.90  -3.60  -345.669279    3      1      
iter:  10  15:29:32  -4.85  -3.45  -345.670513    3      1      
iter:  11  15:35:35  -5.05  -3.46  -345.668248    3      1      
iter:  12  15:41:40  -5.49  -3.78  -345.668227    3      1      
iter:  13  15:47:43  -5.83  -4.11  -345.668008    2      1      
iter:  14  15:53:46  -6.07  -4.20  -345.667968    3      1      
iter:  15  15:59:51  -6.14  -4.11  -345.667952    3      1      
iter:  16  16:05:34  -6.80  -4.20  -345.668154    2      1      
iter:  17  16:11:13  -6.85  -4.26  -345.667904    2      1      
iter:  18  16:16:51  -6.97  -4.51  -345.668006    2      1      
iter:  19  16:22:30  -7.23  -4.32  -345.667947    2      1      
iter:  20  16:28:09  -7.30  -4.64  -345.667952    2      1      
iter:  21  16:33:48  -7.40  -4.79  -345.667973    2      1      

Converged after 21 iterations.

Dipole moment: (-55.112238, -36.720675, 0.335999) |e|*Ang

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

Kinetic:        +28.474670
Potential:     -238.086105
External:        +0.000000
XC:            -156.858748
Entropy (-ST):   -2.092137
Local:          +21.848278
--------------------------
Free energy:   -346.714042
Extrapolated:  -345.667973

Fermi level: -6.57664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.62261    0.13621
  0   343     -6.61110    0.13007
  0   344     -6.58115    0.11362
  0   345     -6.56715    0.10584

  1   342     -6.57479    0.22017
  1   343     -6.55726    0.20076
  1   344     -6.54346    0.18569
  1   345     -6.53484    0.17645



Forces in eV/Ang:
  0 O    -0.00021   -0.02114    0.89830
  1 Pd   -0.00016   -0.00550   -0.14591
  2 Pd   -0.00023    0.03890    0.34255
  3 O    -1.44385    0.00073   -0.73083
  4 O     1.44401    0.00075   -0.73123
  5 O     0.00042   -0.03447   -1.19048
  6 O     0.00034    0.00007    1.08277
  7 Pd   -0.00509    0.01438    0.28352
  8 Pd   -0.00394    0.08737    0.64753
  9 O    -1.18091    0.00548    0.06757
 10 O     1.18088    0.00614    0.06911
 11 O     0.00017   -0.00020   -0.44493
 12 O     0.00117   -0.15900   -0.10290
 13 Pd   -0.00340    0.08481   -0.18663
 14 Pd    0.00026   -0.00319   -0.00472
 15 O    -0.01876    0.01110    0.01343
 16 O     0.01925    0.01092    0.00692
 17 O    -0.00226    0.00119   -0.42265
 18 O    -0.00130   -0.00211   -0.00709
 19 Pd    0.00117   -0.01183    0.03207
 20 Pd    0.01659   -0.02924   -0.16765
 21 O    -0.15464    0.22633    0.16673
 22 O     0.14353    0.23351    0.16537
 23 O     0.02162   -0.00574    0.06949
 24 O     0.00056    0.00265    0.87514
 25 Pd   -0.00040   -0.03191   -0.14870
 26 Pd    0.00015   -0.00068    0.34754
 27 O    -1.45004    0.01382   -0.73117
 28 O     1.45027    0.01385   -0.73118
 29 O     0.00046    0.00238   -1.17528
 30 O     0.00002    0.00041    1.13243
 31 Pd   -0.00046   -0.02650    0.27747
 32 Pd   -0.00212   -0.01719    0.49523
 33 O    -1.19134   -0.01867    0.06064
 34 O     1.19053   -0.01902    0.05788
 35 O     0.00347   -0.00047   -0.49450
 36 O     0.00025    0.04602    0.18026
 37 Pd    0.01323   -0.06227   -0.05605
 38 Pd    0.00258    0.02872    0.01765
 39 O     0.01208   -0.00211    0.02399
 40 O    -0.01493   -0.00802    0.01208
 41 O    -0.00407   -0.07384   -0.07490
 42 O    -0.00662    0.01048    0.03460
 43 Pd   -0.02152   -0.00150   -0.19353
 44 Pd   -0.13088    0.17326   -1.37627
 45 O     0.12004    0.03789    0.08920
 46 O    -0.09539    0.01019    0.14414
 47 O     0.00308    0.03535    0.05812
 48 O    -0.00035    0.01685    0.89113
 49 Pd   -0.00055    0.04056   -0.14513
 50 Pd   -0.00032   -0.03831    0.34044
 51 O    -1.45271   -0.01446   -0.73082
 52 O     1.45309   -0.01438   -0.73101
 53 O     0.00146    0.02626   -1.19938
 54 O     0.00083    0.00034    1.09289
 55 Pd   -0.00299    0.00817    0.26628
 56 Pd   -0.00232   -0.05083    0.54235
 57 O    -1.20131    0.01364    0.06574
 58 O     1.20043    0.01334    0.06547
 59 O    -0.00176    0.00847   -0.45232
 60 O     0.00010    0.13841   -0.15656
 61 Pd    0.01508   -0.03289   -0.15295
 62 Pd   -0.00266   -0.01347   -0.00146
 63 O     0.02376   -0.00014    0.01524
 64 O    -0.03095    0.00438   -0.00033
 65 O    -0.00439    0.02548   -0.06010
 66 O     0.00021    0.02654   -0.01640
 67 Pd   -0.00379   -0.03752   -0.09502
 68 Pd    0.01322   -0.02227    0.04035
 69 O    -0.11757   -0.26086    0.49043
 70 O     0.14465   -0.31104    0.48789
 71 O     0.00225   -0.00038    0.04976
 72 N     0.74576   -0.68459   -2.19500
 73 N     0.40102    3.34968   -1.94190
 74 O    -1.10832   -2.78665    4.97765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.644985    3.150086   25.626414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.004667    3.121342   24.529678    ( 0.0000,  0.0000,  0.0000)
  74 O      3.382170    3.620722   23.232575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:43  -2.59   +inf  -346.053836    3      1      
iter:   2  16:51:48  -2.35  -2.33  -356.204739    35     1      
iter:   3  16:57:53  -2.82  -1.60  -346.073730    4      1      
iter:   4  17:03:58  -3.24  -2.36  -345.800633    4      1      
iter:   5  17:10:03  -4.04  -3.08  -345.793859    3      1      
iter:   6  17:16:08  -4.15  -3.08  -345.782559    3      1      
iter:   7  17:22:15  -4.53  -3.56  -345.782330    3      1      
iter:   8  17:28:19  -4.64  -3.65  -345.793565    2      1      
iter:   9  17:34:22  -4.82  -2.97  -345.780552    3      1      
iter:  10  17:40:25  -5.18  -3.62  -345.780230    3      1      
iter:  11  17:46:29  -5.18  -3.81  -345.779492    3      1      
iter:  12  17:52:32  -5.17  -3.73  -345.781249    3      1      
iter:  13  17:58:22  -5.17  -3.56  -345.779487    3      1      
iter:  14  18:03:58  -5.57  -3.95  -345.780483    2      1      
iter:  15  18:09:35  -5.75  -3.53  -345.779772    2      1      
iter:  16  18:15:12  -6.21  -3.77  -345.779540    2      1      
iter:  17  18:20:50  -6.03  -4.14  -345.779368    2      1      
iter:  18  18:26:31  -6.18  -3.95  -345.779529    3      1      
iter:  19  18:32:08  -6.40  -4.10  -345.779241    2      1      
iter:  20  18:37:45  -6.55  -4.23  -345.779360    3      1      
iter:  21  18:43:22  -6.94  -4.23  -345.779360    2      1      
iter:  22  18:48:59  -6.81  -4.13  -345.779349    3      1      
iter:  23  18:54:37  -6.96  -4.53  -345.779309    2      1      
iter:  24  19:00:15  -7.11  -4.67  -345.779384    2      1      
iter:  25  19:05:52  -7.45  -4.62  -345.779340    2      1      

Converged after 25 iterations.

Dipole moment: (-55.110311, -36.723880, 0.357552) |e|*Ang

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

Kinetic:        +28.314283
Potential:     -237.966475
External:        +0.000000
XC:            -156.930855
Entropy (-ST):   -2.090363
Local:          +21.848888
--------------------------
Free energy:   -346.824522
Extrapolated:  -345.779340

Fermi level: -6.55841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.60473    0.13639
  0   343     -6.59306    0.13017
  0   344     -6.56215    0.11319
  0   345     -6.54977    0.10632

  1   342     -6.55563    0.21913
  1   343     -6.53926    0.20102
  1   344     -6.52554    0.18603
  1   345     -6.51680    0.17665



Forces in eV/Ang:
  0 O    -0.00019   -0.02116    0.89780
  1 Pd   -0.00028   -0.00533   -0.14580
  2 Pd   -0.00022    0.03904    0.34300
  3 O    -1.44386    0.00073   -0.73124
  4 O     1.44404    0.00074   -0.73163
  5 O     0.00045   -0.03438   -1.19176
  6 O     0.00036    0.00019    1.08477
  7 Pd   -0.00507    0.01437    0.28402
  8 Pd   -0.00377    0.08726    0.64992
  9 O    -1.18082    0.00546    0.06779
 10 O     1.18077    0.00611    0.06934
 11 O     0.00013   -0.00004   -0.44502
 12 O     0.00123   -0.15962   -0.10704
 13 Pd   -0.00293    0.08427   -0.18640
 14 Pd    0.00024   -0.00317   -0.00521
 15 O    -0.01833    0.01114    0.01362
 16 O     0.01873    0.01098    0.00711
 17 O    -0.00228   -0.00189   -0.42011
 18 O    -0.00118   -0.00169   -0.00699
 19 Pd    0.00122   -0.01202    0.03055
 20 Pd    0.01617   -0.04015   -0.18431
 21 O    -0.15402    0.22538    0.17016
 22 O     0.14250    0.23173    0.16928
 23 O     0.02166   -0.00411    0.07549
 24 O     0.00055    0.00274    0.87475
 25 Pd   -0.00045   -0.03224   -0.14849
 26 Pd    0.00013   -0.00069    0.34794
 27 O    -1.45006    0.01387   -0.73160
 28 O     1.45030    0.01389   -0.73164
 29 O     0.00044    0.00239   -1.17555
 30 O     0.00007    0.00029    1.13446
 31 Pd   -0.00052   -0.02623    0.27792
 32 Pd   -0.00204   -0.01752    0.49616
 33 O    -1.19149   -0.01867    0.06088
 34 O     1.19069   -0.01905    0.05819
 35 O     0.00345   -0.00056   -0.49455
 36 O     0.00021    0.04544    0.17954
 37 Pd    0.01215   -0.06646   -0.05379
 38 Pd    0.00245    0.02822    0.01649
 39 O     0.01312   -0.00212    0.02397
 40 O    -0.01562   -0.00771    0.01179
 41 O    -0.00515   -0.07227   -0.05093
 42 O    -0.00684    0.01005    0.03525
 43 Pd   -0.02028   -0.00305   -0.20051
 44 Pd   -0.11653    0.18621   -1.44325
 45 O     0.11552    0.04286    0.09566
 46 O    -0.09423    0.01450    0.14903
 47 O     0.00496    0.03377    0.06850
 48 O    -0.00032    0.01688    0.89062
 49 Pd   -0.00059    0.04054   -0.14505
 50 Pd   -0.00032   -0.03842    0.34067
 51 O    -1.45271   -0.01451   -0.73127
 52 O     1.45308   -0.01443   -0.73145
 53 O     0.00150    0.02637   -1.19990
 54 O     0.00084    0.00033    1.09510
 55 Pd   -0.00302    0.00809    0.26675
 56 Pd   -0.00213   -0.05109    0.54300
 57 O    -1.20137    0.01360    0.06594
 58 O     1.20050    0.01333    0.06571
 59 O    -0.00181    0.00839   -0.45234
 60 O     0.00002    0.13700   -0.15744
 61 Pd    0.01323   -0.02491   -0.15264
 62 Pd   -0.00262   -0.01357   -0.00252
 63 O     0.02461    0.00023    0.01525
 64 O    -0.03156    0.00435   -0.00012
 65 O    -0.00444    0.02592   -0.06062
 66 O     0.00057    0.02647   -0.01578
 67 Pd   -0.00414   -0.03549   -0.10109
 68 Pd    0.01254   -0.02140    0.03635
 69 O    -0.11748   -0.25968    0.49689
 70 O     0.14235   -0.30715    0.49510
 71 O     0.00216   -0.00077    0.05387
 72 N     0.86373   -0.64352   -2.51093
 73 N     0.34260    3.23622   -1.86526
 74 O    -1.16758   -2.69369    5.27920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.646168    3.147347   25.626160    ( 0.0000,  0.0000,  0.0000)
  73 N      3.007728    3.122196   24.526058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.381296    3.580799   23.230259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:44  -2.57   +inf  -346.145804    3      1      
iter:   2  19:23:48  -2.38  -2.35  -355.160113    34     1      
iter:   3  19:29:50  -2.84  -1.63  -346.156301    4      1      
iter:   4  19:35:55  -3.25  -2.35  -345.910506    4      1      
iter:   5  19:42:00  -4.07  -3.06  -345.903842    3      1      
iter:   6  19:48:03  -4.15  -3.07  -345.892666    3      1      
iter:   7  19:54:06  -4.63  -3.41  -345.892976    2      1      
iter:   8  20:00:10  -4.62  -3.49  -345.890550    3      1      
iter:   9  20:06:13  -4.99  -3.60  -345.890430    3      1      
iter:  10  20:12:16  -5.07  -3.52  -345.890593    2      1      
iter:  11  20:18:18  -5.37  -3.55  -345.889121    3      1      
iter:  12  20:24:23  -5.30  -3.67  -345.889856    2      1      
iter:  13  20:30:27  -5.27  -3.76  -345.889232    3      1      
iter:  14  20:36:31  -5.64  -4.10  -345.889191    2      1      
iter:  15  20:42:15  -6.00  -3.97  -345.889280    2      1      
iter:  16  20:47:53  -6.53  -4.01  -345.889189    3      1      
iter:  17  20:53:31  -6.27  -4.08  -345.888807    2      1      
iter:  18  20:59:09  -6.50  -4.25  -345.888993    3      1      
iter:  19  21:04:47  -6.67  -4.46  -345.888919    2      1      
iter:  20  21:10:24  -6.96  -4.61  -345.888911    2      1      
iter:  21  21:16:02  -6.88  -4.48  -345.889065    2      1      
iter:  22  21:21:40  -7.19  -4.06  -345.888957    2      1      
iter:  23  21:27:18  -7.11  -4.62  -345.888911    2      1      
iter:  24  21:32:56  -7.53  -4.63  -345.889033    2      1      

Converged after 24 iterations.

Dipole moment: (-55.107614, -36.726620, 0.373269) |e|*Ang

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

Kinetic:        +28.179831
Potential:     -237.862462
External:        +0.000000
XC:            -157.010098
Entropy (-ST):   -2.088713
Local:          +21.848052
--------------------------
Free energy:   -346.933389
Extrapolated:  -345.889033

Fermi level: -6.54564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.59210    0.13647
  0   343     -6.58042    0.13025
  0   344     -6.54871    0.11282
  0   345     -6.53768    0.10669

  1   342     -6.54218    0.21838
  1   343     -6.52691    0.20148
  1   344     -6.51294    0.18622
  1   345     -6.50392    0.17653



Forces in eV/Ang:
  0 O    -0.00018   -0.02133    0.89724
  1 Pd   -0.00037   -0.00553   -0.14724
  2 Pd   -0.00022    0.03883    0.34138
  3 O    -1.44404    0.00051   -0.73181
  4 O     1.44424    0.00050   -0.73219
  5 O     0.00049   -0.03430   -1.19339
  6 O     0.00038   -0.00009    1.08335
  7 Pd   -0.00506    0.01408    0.28314
  8 Pd   -0.00363    0.08651    0.65069
  9 O    -1.18074    0.00511    0.06748
 10 O     1.18065    0.00575    0.06906
 11 O     0.00008   -0.00028   -0.44492
 12 O     0.00125   -0.16057   -0.11107
 13 Pd   -0.00254    0.08327   -0.18491
 14 Pd    0.00022   -0.00363   -0.00376
 15 O    -0.01814    0.01086    0.01380
 16 O     0.01846    0.01068    0.00732
 17 O    -0.00223   -0.00520   -0.41294
 18 O    -0.00097   -0.00169   -0.00670
 19 Pd    0.00129   -0.01243    0.03085
 20 Pd    0.01570   -0.05203   -0.20258
 21 O    -0.15412    0.22437    0.17253
 22 O     0.14233    0.23017    0.17216
 23 O     0.02162   -0.00271    0.08047
 24 O     0.00054    0.00297    0.87429
 25 Pd   -0.00049   -0.03254   -0.15001
 26 Pd    0.00012   -0.00045    0.34630
 27 O    -1.45016    0.01387   -0.73233
 28 O     1.45040    0.01388   -0.73239
 29 O     0.00047    0.00240   -1.17644
 30 O     0.00013    0.00058    1.13309
 31 Pd   -0.00057   -0.02612    0.27701
 32 Pd   -0.00197   -0.01724    0.49554
 33 O    -1.19151   -0.01872    0.06059
 34 O     1.19073   -0.01914    0.05796
 35 O     0.00344   -0.00027   -0.49451
 36 O     0.00002    0.04541    0.17875
 37 Pd    0.01125   -0.06903   -0.04974
 38 Pd    0.00229    0.02821    0.01769
 39 O     0.01393   -0.00199    0.02468
 40 O    -0.01604   -0.00731    0.01201
 41 O    -0.00582   -0.07060   -0.02864
 42 O    -0.00700    0.01005    0.03588
 43 Pd   -0.01972   -0.00501   -0.20560
 44 Pd   -0.10235    0.19662   -1.49774
 45 O     0.10944    0.04854    0.10193
 46 O    -0.09155    0.01978    0.15641
 47 O     0.00656    0.03230    0.07801
 48 O    -0.00031    0.01693    0.89023
 49 Pd   -0.00063    0.04088   -0.14656
 50 Pd   -0.00031   -0.03846    0.33905
 51 O    -1.45286   -0.01428   -0.73188
 52 O     1.45322   -0.01419   -0.73207
 53 O     0.00156    0.02644   -1.20086
 54 O     0.00085    0.00032    1.09328
 55 Pd   -0.00306    0.00841    0.26590
 56 Pd   -0.00196   -0.05129    0.54215
 57 O    -1.20137    0.01395    0.06563
 58 O     1.20050    0.01369    0.06542
 59 O    -0.00190    0.00836   -0.45230
 60 O    -0.00012    0.13584   -0.15834
 61 Pd    0.01154   -0.01804   -0.15097
 62 Pd   -0.00252   -0.01361   -0.00153
 63 O     0.02516    0.00077    0.01551
 64 O    -0.03192    0.00454    0.00030
 65 O    -0.00460    0.02606   -0.05739
 66 O     0.00110    0.02646   -0.01523
 67 Pd   -0.00455   -0.03328   -0.10419
 68 Pd    0.01192   -0.02060    0.03521
 69 O    -0.11808   -0.25948    0.50246
 70 O     0.14111   -0.30479    0.50155
 71 O     0.00202   -0.00113    0.05720
 72 N     0.98503   -0.62062   -2.82111
 73 N     0.24266    3.10535   -1.71542
 74 O    -1.22101   -2.55512    5.49114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       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         
          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      2.647954    3.144834   25.625847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.010725    3.121172   24.521813    ( 0.0000,  0.0000,  0.0000)
  74 O      3.379634    3.540844   23.229334    ( 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  21:44:50  -2.54   +inf  -346.123658    3      1      
iter:   2  21:50:54  -2.67  -2.50  -351.091116    3      1      
iter:   3  21:57:00  -3.12  -1.73  -346.079274    4      1      
iter:   4  22:03:05  -3.54  -2.62  -346.012713    4      1      
iter:   5  22:09:11  -4.20  -3.27  -346.006580    3      1      
iter:   6  22:15:16  -4.28  -3.18  -345.999696    3      1      
iter:   7  22:21:22  -4.52  -3.58  -345.999422    3      1      
iter:   8  22:27:27  -4.79  -3.68  -345.998508    3      1      
iter:   9  22:33:30  -5.06  -3.80  -346.001468    3      1      
iter:  10  22:39:35  -5.22  -3.25  -345.998798    3      1      
iter:  11  22:45:41  -5.25  -3.53  -345.997496    3      1      
iter:  12  22:51:45  -5.12  -3.67  -345.998336    3      1      
iter:  13  22:57:36  -5.30  -3.78  -345.997898    3      1      
iter:  14  23:03:14  -5.76  -3.77  -345.997630    2      1      
iter:  15  23:08:54  -5.91  -3.95  -345.998669    2      1      
iter:  16  23:14:34  -6.10  -3.55  -345.997771    2      1      
iter:  17  23:20:14  -6.31  -3.92  -345.997452    2      1      
iter:  18  23:25:54  -6.44  -4.16  -345.997579    3      1      
iter:  19  23:31:32  -6.59  -4.26  -345.997457    2      1      
iter:  20  23:37:13  -6.44  -4.27  -345.997397    2      1      
iter:  21  23:42:52  -6.39  -4.52  -345.997555    3      1      
iter:  22  23:48:32  -6.53  -4.09  -345.997499    3      1      
iter:  23  23:54:12  -6.70  -4.08  -345.997384    2      1      
iter:  24  23:59:52  -7.05  -4.60  -345.997482    2      1      
iter:  25  00:05:32  -7.10  -4.65  -345.997448    2      1      
iter:  26  00:11:13  -7.33  -4.73  -345.997452    2      1      
iter:  27  00:16:53  -7.37  -4.71  -345.997473    2      1      
iter:  28  00:22:33  -7.31  -4.94  -345.997472    2      1      
iter:  29  00:28:14  -7.97  -4.76  -345.997466    2      1      

Converged after 29 iterations.

Dipole moment: (-55.104240, -36.727916, 0.383604) |e|*Ang

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

Kinetic:        +28.217806
Potential:     -237.912391
External:        +0.000000
XC:            -157.107213
Entropy (-ST):   -2.087546
Local:          +21.848105
--------------------------
Free energy:   -347.041239
Extrapolated:  -345.997466

Fermi level: -6.53629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.58304    0.13662
  0   343     -6.57123    0.13032
  0   344     -6.53888    0.11255
  0   345     -6.52896    0.10704

  1   342     -6.53229    0.21777
  1   343     -6.51769    0.20161
  1   344     -6.50386    0.18650
  1   345     -6.49480    0.17677



Forces in eV/Ang:
  0 O    -0.00016   -0.02137    0.89813
  1 Pd   -0.00046   -0.00540   -0.14574
  2 Pd   -0.00021    0.03892    0.34319
  3 O    -1.44378    0.00052   -0.73110
  4 O     1.44399    0.00050   -0.73146
  5 O     0.00050   -0.03415   -1.19395
  6 O     0.00038   -0.00005    1.08502
  7 Pd   -0.00506    0.01416    0.28411
  8 Pd   -0.00349    0.08623    0.65321
  9 O    -1.18068    0.00508    0.06777
 10 O     1.18057    0.00572    0.06937
 11 O     0.00008   -0.00016   -0.44456
 12 O     0.00140   -0.16244   -0.11427
 13 Pd   -0.00224    0.08280   -0.18379
 14 Pd    0.00017   -0.00346   -0.00361
 15 O    -0.01804    0.01087    0.01395
 16 O     0.01828    0.01072    0.00755
 17 O    -0.00219   -0.00735   -0.40745
 18 O    -0.00078   -0.00116   -0.00685
 19 Pd    0.00126   -0.01346    0.02359
 20 Pd    0.01591   -0.05997   -0.22161
 21 O    -0.15334    0.22207    0.16858
 22 O     0.14115    0.22719    0.16834
 23 O     0.02165   -0.00313    0.07729
 24 O     0.00054    0.00306    0.87527
 25 Pd   -0.00053   -0.03278   -0.14848
 26 Pd    0.00011   -0.00052    0.34812
 27 O    -1.44989    0.01388   -0.73161
 28 O     1.45012    0.01389   -0.73167
 29 O     0.00048    0.00242   -1.17624
 30 O     0.00015    0.00051    1.13479
 31 Pd   -0.00061   -0.02603    0.27789
 32 Pd   -0.00189   -0.01749    0.49684
 33 O    -1.19152   -0.01875    0.06096
 34 O     1.19074   -0.01918    0.05840
 35 O     0.00341   -0.00038   -0.49415
 36 O     0.00002    0.04505    0.17923
 37 Pd    0.01052   -0.07012   -0.04745
 38 Pd    0.00208    0.02755    0.01752
 39 O     0.01467   -0.00195    0.02532
 40 O    -0.01652   -0.00703    0.01237
 41 O    -0.00819   -0.07049   -0.01971
 42 O    -0.00711    0.00947    0.03641
 43 Pd   -0.02038   -0.00726   -0.21988
 44 Pd   -0.08848    0.20682   -1.56186
 45 O     0.10434    0.05552    0.10639
 46 O    -0.08880    0.02642    0.16079
 47 O     0.00775    0.03318    0.07858
 48 O    -0.00029    0.01698    0.89108
 49 Pd   -0.00067    0.04087   -0.14512
 50 Pd   -0.00032   -0.03849    0.34080
 51 O    -1.45256   -0.01431   -0.73121
 52 O     1.45292   -0.01422   -0.73140
 53 O     0.00154    0.02646   -1.20096
 54 O     0.00085    0.00034    1.09504
 55 Pd   -0.00309    0.00839    0.26686
 56 Pd   -0.00180   -0.05136    0.54307
 57 O    -1.20134    0.01393    0.06601
 58 O     1.20048    0.01368    0.06584
 59 O    -0.00188    0.00835   -0.45188
 60 O     0.00005    0.13603   -0.15897
 61 Pd    0.01004   -0.01318   -0.15061
 62 Pd   -0.00246   -0.01361   -0.00194
 63 O     0.02557    0.00107    0.01562
 64 O    -0.03206    0.00453    0.00066
 65 O    -0.00445    0.02616   -0.05672
 66 O     0.00109    0.02660   -0.01449
 67 Pd   -0.00523   -0.03085   -0.11374
 68 Pd    0.01126   -0.01964    0.02496
 69 O    -0.11877   -0.25984    0.50202
 70 O     0.14000   -0.30281    0.50192
 71 O     0.00193   -0.00209    0.05391
 72 N     1.09779   -0.61086   -3.10283
 73 N     0.15633    2.96240   -1.60733
 74 O    -1.22170   -2.49293    5.72833

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.650054    3.142763   25.624146    ( 0.0000,  0.0000,  0.0000)
  73 N      3.013119    3.118224   24.517426    ( 0.0000,  0.0000,  0.0000)
  74 O      3.377781    3.500889   23.229708    ( 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  00:40:10  -2.52   +inf  -346.250434    4      1      
iter:   2  00:46:17  -2.64  -2.49  -351.063645    3      1      
iter:   3  00:52:24  -3.07  -1.74  -346.234665    4      1      
iter:   4  00:58:31  -3.55  -2.48  -346.123673    4      1      
iter:   5  01:04:37  -4.24  -3.19  -346.119554    3      1      
iter:   6  01:10:50  -4.27  -3.12  -346.110294    3      1      
iter:   7  01:16:57  -4.66  -3.40  -346.110509    3      1      
iter:   8  01:23:03  -4.61  -3.51  -346.107896    3      1      
iter:   9  01:29:08  -4.96  -3.80  -346.107993    3      1      
iter:  10  01:35:14  -5.02  -3.53  -346.108618    2      1      
iter:  11  01:41:20  -5.18  -3.48  -346.106918    3      1      
iter:  12  01:47:25  -5.22  -3.61  -346.107275    3      1      
iter:  13  01:53:31  -5.65  -3.93  -346.106955    2      1      
iter:  14  01:59:36  -5.93  -3.94  -346.106878    2      1      
iter:  15  02:05:20  -5.95  -4.18  -346.106808    3      1      
iter:  16  02:10:59  -6.50  -4.05  -346.106924    2      1      
iter:  17  02:16:38  -6.26  -4.03  -346.106590    2      1      
iter:  18  02:22:18  -6.76  -4.46  -346.106727    2      1      
iter:  19  02:27:57  -7.00  -4.54  -346.106642    2      1      
iter:  20  02:33:36  -7.17  -4.56  -346.106681    2      1      
iter:  21  02:39:14  -7.34  -4.60  -346.106692    2      1      
iter:  22  02:44:55  -7.50  -4.62  -346.106743    2      1      

Converged after 22 iterations.

Dipole moment: (-55.100993, -36.729466, 0.387251) |e|*Ang

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

Kinetic:        +28.232071
Potential:     -237.913074
External:        +0.000000
XC:            -157.230438
Entropy (-ST):   -2.086528
Local:          +21.847962
--------------------------
Free energy:   -347.150008
Extrapolated:  -346.106743

Fermi level: -6.53285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.57967    0.13665
  0   343     -6.56765    0.13025
  0   344     -6.53463    0.11210
  0   345     -6.52563    0.10710

  1   342     -6.52835    0.21722
  1   343     -6.51446    0.20185
  1   344     -6.50075    0.18685
  1   345     -6.49154    0.17696



Forces in eV/Ang:
  0 O    -0.00015   -0.02145    0.89667
  1 Pd   -0.00053   -0.00622   -0.14687
  2 Pd   -0.00021    0.03889    0.34076
  3 O    -1.44309   -0.00010   -0.73214
  4 O     1.44330   -0.00013   -0.73249
  5 O     0.00054   -0.03412   -1.19563
  6 O     0.00040   -0.00015    1.09114
  7 Pd   -0.00506    0.01336    0.28622
  8 Pd   -0.00339    0.08577    0.65630
  9 O    -1.18057    0.00427    0.06822
 10 O     1.18044    0.00490    0.06984
 11 O     0.00003   -0.00025   -0.44370
 12 O     0.00143   -0.16299   -0.11676
 13 Pd   -0.00205    0.08135   -0.18135
 14 Pd    0.00014   -0.00358   -0.00143
 15 O    -0.01796    0.01036    0.01422
 16 O     0.01818    0.01016    0.00790
 17 O    -0.00245   -0.01097   -0.39668
 18 O    -0.00049   -0.00141   -0.00709
 19 Pd    0.00144   -0.01336    0.02760
 20 Pd    0.01520   -0.07204   -0.24312
 21 O    -0.15398    0.22104    0.17212
 22 O     0.14168    0.22610    0.17240
 23 O     0.02180   -0.00105    0.08205
 24 O     0.00052    0.00345    0.87422
 25 Pd   -0.00056   -0.03216   -0.14968
 26 Pd    0.00011    0.00020    0.34610
 27 O    -1.44918    0.01445   -0.73271
 28 O     1.44942    0.01445   -0.73279
 29 O     0.00048    0.00251   -1.17760
 30 O     0.00018    0.00128    1.13945
 31 Pd   -0.00066   -0.02525    0.27994
 32 Pd   -0.00180   -0.01662    0.49839
 33 O    -1.19154   -0.01805    0.06140
 34 O     1.19078   -0.01853    0.05889
 35 O     0.00342    0.00045   -0.49359
 36 O    -0.00001    0.04493    0.17935
 37 Pd    0.00987   -0.06918   -0.04284
 38 Pd    0.00188    0.02789    0.01935
 39 O     0.01521   -0.00142    0.02628
 40 O    -0.01669   -0.00636    0.01281
 41 O    -0.00783   -0.06886    0.00199
 42 O    -0.00727    0.00989    0.03628
 43 Pd   -0.02091   -0.00953   -0.22045
 44 Pd   -0.07460    0.21121   -1.58632
 45 O     0.09912    0.06185    0.11095
 46 O    -0.08560    0.03284    0.17074
 47 O     0.00891    0.03087    0.08812
 48 O    -0.00028    0.01671    0.89007
 49 Pd   -0.00070    0.04096   -0.14599
 50 Pd   -0.00032   -0.03916    0.33870
 51 O    -1.45205   -0.01423   -0.73190
 52 O     1.45240   -0.01414   -0.73210
 53 O     0.00160    0.02646   -1.20220
 54 O     0.00087   -0.00037    1.09957
 55 Pd   -0.00312    0.00851    0.26882
 56 Pd   -0.00167   -0.05235    0.54437
 57 O    -1.20143    0.01404    0.06648
 58 O     1.20057    0.01382    0.06633
 59 O    -0.00198    0.00759   -0.45105
 60 O    -0.00008    0.13466   -0.15887
 61 Pd    0.00871   -0.00951   -0.14789
 62 Pd   -0.00232   -0.01426   -0.00027
 63 O     0.02585    0.00141    0.01594
 64 O    -0.03218    0.00467    0.00107
 65 O    -0.00513    0.02567   -0.05018
 66 O     0.00179    0.02651   -0.01476
 67 Pd   -0.00559   -0.02951   -0.11195
 68 Pd    0.01078   -0.01929    0.02951
 69 O    -0.12019   -0.26097    0.50801
 70 O     0.14031   -0.30284    0.50853
 71 O     0.00181   -0.00236    0.05803
 72 N     1.18143   -0.60584   -3.31989
 73 N     0.09011    2.81711   -1.47410
 74 O    -1.29223   -2.32813    5.79428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                  O Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.652172    3.141144   25.620871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.015098    3.113422   24.512362    ( 0.0000,  0.0000,  0.0000)
  74 O      3.374797    3.461028   23.231191    ( 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  02:56:51  -2.51   +inf  -346.357603    4      1      
iter:   2  03:02:57  -2.68  -2.47  -351.237456    4      1      
iter:   3  03:09:03  -3.06  -1.73  -346.293365    4      1      
iter:   4  03:15:11  -3.47  -2.60  -346.236375    4      1      
iter:   5  03:21:17  -4.16  -3.24  -346.228443    3      1      
iter:   6  03:27:24  -4.25  -3.20  -346.223344    2      1      
iter:   7  03:33:30  -4.52  -3.32  -346.222888    3      1      
iter:   8  03:39:37  -4.57  -3.41  -346.225744    3      1      
iter:   9  03:45:41  -5.12  -3.12  -346.220811    3      1      
iter:  10  03:51:48  -5.08  -3.51  -346.220833    3      1      
iter:  11  03:57:54  -5.20  -3.65  -346.219417    3      1      
iter:  12  04:03:58  -5.21  -3.74  -346.219831    3      1      
iter:  13  04:10:02  -5.44  -3.67  -346.219490    3      1      
iter:  14  04:16:09  -5.57  -3.89  -346.219580    2      1      
iter:  15  04:21:52  -5.89  -3.71  -346.220582    2      1      
iter:  16  04:27:32  -5.84  -3.47  -346.219302    2      1      
iter:  17  04:33:11  -5.88  -4.01  -346.218808    2      1      
iter:  18  04:38:50  -6.56  -4.02  -346.219124    3      1      
iter:  19  04:44:28  -6.48  -4.31  -346.219025    3      1      
iter:  20  04:50:07  -6.93  -4.51  -346.218985    2      1      
iter:  21  04:55:46  -7.06  -4.56  -346.219002    2      1      
iter:  22  05:01:25  -7.15  -4.59  -346.218997    2      1      
iter:  23  05:07:04  -7.55  -4.52  -346.219011    2      1      

Converged after 23 iterations.

Dipole moment: (-55.097300, -36.728946, 0.387952) |e|*Ang

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

Kinetic:        +28.592241
Potential:     -238.208791
External:        +0.000000
XC:            -157.410063
Entropy (-ST):   -2.085771
Local:          +21.850488
--------------------------
Free energy:   -347.261897
Extrapolated:  -346.219011

Fermi level: -6.53301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.58016    0.13683
  0   343     -6.56822    0.13047
  0   344     -6.53503    0.11223
  0   345     -6.52668    0.10760

  1   342     -6.52828    0.21697
  1   343     -6.51475    0.20200
  1   344     -6.50078    0.18672
  1   345     -6.49158    0.17684



Forces in eV/Ang:
  0 O    -0.00014   -0.02142    0.89756
  1 Pd   -0.00059   -0.00533   -0.14614
  2 Pd   -0.00021    0.03895    0.34185
  3 O    -1.44385    0.00047   -0.73125
  4 O     1.44406    0.00043   -0.73159
  5 O     0.00055   -0.03393   -1.19512
  6 O     0.00040   -0.00007    1.08349
  7 Pd   -0.00505    0.01422    0.28312
  8 Pd   -0.00330    0.08539    0.65476
  9 O    -1.18073    0.00495    0.06771
 10 O     1.18058    0.00558    0.06935
 11 O     0.00004   -0.00012   -0.44436
 12 O     0.00144   -0.16531   -0.12004
 13 Pd   -0.00178    0.08126   -0.18366
 14 Pd    0.00007   -0.00368   -0.00426
 15 O    -0.01813    0.01080    0.01387
 16 O     0.01820    0.01064    0.00752
 17 O    -0.00166   -0.01336   -0.39974
 18 O    -0.00031   -0.00106   -0.00609
 19 Pd    0.00132   -0.01340    0.02304
 20 Pd    0.01524   -0.08000   -0.25978
 21 O    -0.15117    0.21921    0.17317
 22 O     0.13850    0.22368    0.17330
 23 O     0.02210   -0.00117    0.08264
 24 O     0.00052    0.00321    0.87483
 25 Pd   -0.00058   -0.03311   -0.14888
 26 Pd    0.00010   -0.00050    0.34687
 27 O    -1.44993    0.01389   -0.73182
 28 O     1.45017    0.01389   -0.73191
 29 O     0.00050    0.00249   -1.17646
 30 O     0.00021    0.00055    1.13317
 31 Pd   -0.00070   -0.02598    0.27682
 32 Pd   -0.00172   -0.01777    0.49598
 33 O    -1.19164   -0.01873    0.06098
 34 O     1.19089   -0.01923    0.05851
 35 O     0.00335   -0.00038   -0.49413
 36 O    -0.00019    0.04445    0.17888
 37 Pd    0.00947   -0.06820   -0.04496
 38 Pd    0.00180    0.02702    0.01692
 39 O     0.01568   -0.00167    0.02529
 40 O    -0.01699   -0.00648    0.01145
 41 O    -0.00919   -0.06975   -0.00715
 42 O    -0.00691    0.00930    0.03725
 43 Pd   -0.02216   -0.01327   -0.22965
 44 Pd   -0.06205    0.21698   -1.62230
 45 O     0.09737    0.06716    0.11249
 46 O    -0.08435    0.03882    0.17451
 47 O     0.01002    0.03076    0.09252
 48 O    -0.00027    0.01700    0.89064
 49 Pd   -0.00073    0.04090   -0.14558
 50 Pd   -0.00032   -0.03849    0.33937
 51 O    -1.45260   -0.01427   -0.73140
 52 O     1.45294   -0.01418   -0.73160
 53 O     0.00161    0.02646   -1.20123
 54 O     0.00086    0.00030    1.09356
 55 Pd   -0.00315    0.00851    0.26579
 56 Pd   -0.00156   -0.05131    0.54190
 57 O    -1.20141    0.01401    0.06607
 58 O     1.20056    0.01380    0.06594
 59 O    -0.00190    0.00829   -0.45191
 60 O    -0.00011    0.13578   -0.16004
 61 Pd    0.00773   -0.00734   -0.15105
 62 Pd   -0.00243   -0.01363   -0.00281
 63 O     0.02609    0.00151    0.01556
 64 O    -0.03228    0.00454    0.00081
 65 O    -0.00426    0.02564   -0.05659
 66 O     0.00130    0.02674   -0.01330
 67 Pd   -0.00625   -0.02709   -0.11830
 68 Pd    0.01026   -0.01749    0.02388
 69 O    -0.11910   -0.26151    0.51072
 70 O     0.13787   -0.30186    0.51170
 71 O     0.00180   -0.00263    0.05793
 72 N     1.22753   -0.61881   -3.40331
 73 N     0.05870    2.67403   -1.42732
 74 O    -1.24182   -2.22020    5.86878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                 O  Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.654191    3.139614   25.617344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.017021    3.107438   24.506370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.371803    3.421213   23.233607    ( 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  05:18:58  -2.50   +inf  -346.706242    4      1      
iter:   2  05:25:04  -2.21  -2.26  -359.746496    36     1      
iter:   3  05:31:09  -2.68  -1.55  -346.732294    4      1      
iter:   4  05:37:15  -3.06  -2.29  -346.361514    4      1      
iter:   5  05:43:21  -3.93  -2.95  -346.353637    3      1      
iter:   6  05:49:26  -4.04  -2.96  -346.334843    3      1      
iter:   7  05:55:32  -4.49  -3.44  -346.334769    2      1      
iter:   8  06:01:38  -4.52  -3.43  -346.331957    3      1      
iter:   9  06:07:42  -4.79  -3.50  -346.331744    3      1      
iter:  10  06:13:47  -4.95  -3.45  -346.330613    3      1      
iter:  11  06:19:51  -5.32  -3.80  -346.329919    3      1      
iter:  12  06:25:56  -5.19  -3.87  -346.330861    3      1      
iter:  13  06:32:01  -5.22  -3.68  -346.329969    3      1      
iter:  14  06:38:05  -5.49  -4.03  -346.329980    3      1      
iter:  15  06:43:51  -6.12  -3.80  -346.329967    2      1      
iter:  16  06:49:31  -6.41  -4.07  -346.329920    2      1      
iter:  17  06:55:09  -5.97  -3.96  -346.329547    3      1      
iter:  18  07:00:48  -6.09  -4.20  -346.329744    3      1      
iter:  19  07:06:27  -6.37  -4.18  -346.329611    2      1      
iter:  20  07:12:05  -6.87  -4.55  -346.329631    2      1      
iter:  21  07:17:43  -6.89  -4.30  -346.329786    2      1      
iter:  22  07:23:22  -6.94  -4.21  -346.329665    2      1      
iter:  23  07:29:00  -6.98  -4.77  -346.329645    2      1      
iter:  24  07:34:38  -7.65  -4.60  -346.329737    2      1      

Converged after 24 iterations.

Dipole moment: (-55.093626, -36.728205, 0.382524) |e|*Ang

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

Kinetic:        +28.793443
Potential:     -238.351996
External:        +0.000000
XC:            -157.579914
Entropy (-ST):   -2.085114
Local:          +21.851287
--------------------------
Free energy:   -347.372294
Extrapolated:  -346.329737

Fermi level: -6.53776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.58503    0.13690
  0   343     -6.57295    0.13047
  0   344     -6.53954    0.11210
  0   345     -6.53162    0.10771

  1   342     -6.53278    0.21669
  1   343     -6.51970    0.20221
  1   344     -6.50563    0.18683
  1   345     -6.49629    0.17680



Forces in eV/Ang:
  0 O    -0.00013   -0.02132    0.89705
  1 Pd   -0.00063   -0.00484   -0.14785
  2 Pd   -0.00021    0.03923    0.34094
  3 O    -1.44397    0.00079   -0.73221
  4 O     1.44420    0.00074   -0.73255
  5 O     0.00057   -0.03381   -1.19603
  6 O     0.00043    0.00023    1.08413
  7 Pd   -0.00504    0.01471    0.28366
  8 Pd   -0.00324    0.08540    0.65611
  9 O    -1.18077    0.00534    0.06751
 10 O     1.18061    0.00596    0.06917
 11 O     0.00001    0.00022   -0.44453
 12 O     0.00145   -0.16581   -0.12199
 13 Pd   -0.00161    0.08107   -0.18385
 14 Pd    0.00003   -0.00342   -0.00433
 15 O    -0.01809    0.01108    0.01370
 16 O     0.01810    0.01089    0.00738
 17 O    -0.00175   -0.01676   -0.39269
 18 O     0.00002   -0.00116   -0.00622
 19 Pd    0.00138   -0.01255    0.02707
 20 Pd    0.01503   -0.08722   -0.27044
 21 O    -0.15152    0.21852    0.17706
 22 O     0.13884    0.22308    0.17736
 23 O     0.02211    0.00111    0.08860
 24 O     0.00051    0.00310    0.87425
 25 Pd   -0.00059   -0.03337   -0.15040
 26 Pd    0.00010   -0.00088    0.34593
 27 O    -1.45015    0.01380   -0.73263
 28 O     1.45039    0.01379   -0.73273
 29 O     0.00050    0.00249   -1.17699
 30 O     0.00023    0.00015    1.13402
 31 Pd   -0.00073   -0.02616    0.27728
 32 Pd   -0.00165   -0.01856    0.49612
 33 O    -1.19188   -0.01884    0.06076
 34 O     1.19115   -0.01937    0.05834
 35 O     0.00335   -0.00088   -0.49442
 36 O    -0.00029    0.04327    0.17936
 37 Pd    0.00911   -0.06517   -0.04368
 38 Pd    0.00163    0.02643    0.01708
 39 O     0.01595   -0.00163    0.02514
 40 O    -0.01699   -0.00639    0.01084
 41 O    -0.00867   -0.07027   -0.00084
 42 O    -0.00695    0.00930    0.03718
 43 Pd   -0.02358   -0.01712   -0.22682
 44 Pd   -0.05141    0.21803   -1.63158
 45 O     0.09352    0.07191    0.11686
 46 O    -0.08082    0.04470    0.18604
 47 O     0.01095    0.02810    0.10192
 48 O    -0.00026    0.01708    0.88990
 49 Pd   -0.00075    0.04058   -0.14735
 50 Pd   -0.00032   -0.03841    0.33824
 51 O    -1.45267   -0.01451   -0.73244
 52 O     1.45301   -0.01442   -0.73265
 53 O     0.00166    0.02649   -1.20158
 54 O     0.00087    0.00042    1.09504
 55 Pd   -0.00316    0.00827    0.26636
 56 Pd   -0.00147   -0.05106    0.54244
 57 O    -1.20146    0.01369    0.06591
 58 O     1.20061    0.01349    0.06580
 59 O    -0.00197    0.00844   -0.45204
 60 O    -0.00025    0.13610   -0.16008
 61 Pd    0.00690   -0.00713   -0.15088
 62 Pd   -0.00242   -0.01357   -0.00291
 63 O     0.02635    0.00145    0.01549
 64 O    -0.03247    0.00433    0.00076
 65 O    -0.00431    0.02541   -0.05499
 66 O     0.00188    0.02693   -0.01383
 67 Pd   -0.00668   -0.02564   -0.11648
 68 Pd    0.00991   -0.01592    0.02810
 69 O    -0.12039   -0.26379    0.51600
 70 O     0.13830   -0.30332    0.51727
 71 O     0.00175   -0.00254    0.06195
 72 N     1.30235   -0.61972   -3.58085
 73 N    -0.01595    2.50730   -1.14513
 74 O    -1.20155   -1.98514    5.78590

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
                 O  Pd            
          OPd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.663152    3.134808   25.611645    ( 0.0000,  0.0000,  0.0000)
  73 N      3.022147    3.103820   24.497513    ( 0.0000,  0.0000,  0.0000)
  74 O      3.364349    3.386267   23.251584    ( 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  07:46:35  -2.39   +inf  -347.552453    4      1      
iter:   2  07:52:41  -1.79  -2.06  -377.229931    37     1      
iter:   3  07:58:47  -2.25  -1.36  -347.500511    35     1      
iter:   4  08:04:54  -2.68  -2.08  -346.688400    31     1      
iter:   5  08:11:00  -3.51  -2.55  -346.637560    4      1      
iter:   6  08:17:05  -3.65  -2.67  -346.574023    3      1      
iter:   7  08:23:12  -3.79  -3.02  -346.569590    3      1      
iter:   8  08:29:17  -4.16  -2.93  -346.555308    3      1      
iter:   9  08:35:23  -4.23  -3.46  -346.549490    3      1      
iter:  10  08:41:27  -4.11  -3.31  -346.545929    3      1      
iter:  11  08:47:33  -4.37  -3.58  -346.545000    3      1      
iter:  12  08:53:38  -4.59  -3.29  -346.544381    3      1      
iter:  13  08:59:43  -4.85  -3.38  -346.543707    3      1      
iter:  14  09:05:48  -5.02  -3.55  -346.542515    3      1      
iter:  15  09:11:52  -5.43  -3.72  -346.542406    2      1      
iter:  16  09:17:55  -5.73  -3.78  -346.542576    2      1      
iter:  17  09:23:57  -5.80  -3.76  -346.542066    3      1      
iter:  18  09:30:00  -6.00  -3.96  -346.542323    3      1      
iter:  19  09:36:03  -6.09  -3.77  -346.542309    2      1      
iter:  20  09:41:57  -6.34  -4.00  -346.542190    2      1      
iter:  21  09:47:36  -6.38  -3.86  -346.542126    2      1      
iter:  22  09:53:14  -6.19  -4.02  -346.542185    2      1      
iter:  23  09:58:52  -6.09  -4.04  -346.541858    2      1      
iter:  24  10:04:29  -6.61  -4.19  -346.541995    3      1      
iter:  25  10:10:07  -6.86  -4.13  -346.542019    2      1      
iter:  26  10:15:44  -6.97  -4.41  -346.541912    2      1      
iter:  27  10:21:22  -6.72  -4.25  -346.541909    3      1      
iter:  28  10:27:01  -6.40  -4.50  -346.541957    2      1      
iter:  29  10:32:37  -6.55  -4.54  -346.541912    2      1      
iter:  30  10:38:15  -6.49  -4.33  -346.542129    2      1      
iter:  31  10:43:53  -6.47  -4.04  -346.542072    2      1      
iter:  32  10:49:31  -6.90  -4.29  -346.541939    2      1      
iter:  33  10:55:10  -7.01  -4.83  -346.541959    2      1      
iter:  34  11:00:48  -7.36  -4.86  -346.541969    2      1      
iter:  35  11:06:27  -7.70  -5.08  -346.541961    2      1      

Converged after 35 iterations.

Dipole moment: (-55.084048, -36.721828, 0.353280) |e|*Ang

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

Kinetic:        +30.146389
Potential:     -239.421822
External:        +0.000000
XC:            -158.079742
Entropy (-ST):   -2.084565
Local:          +21.855496
--------------------------
Free energy:   -347.584244
Extrapolated:  -346.541961

Fermi level: -6.56165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.60918    0.13703
  0   343     -6.59690    0.13050
  0   344     -6.56470    0.11281
  0   345     -6.55603    0.10799

  1   342     -6.55637    0.21636
  1   343     -6.54364    0.20227
  1   344     -6.52966    0.18698
  1   345     -6.52031    0.17694



Forces in eV/Ang:
  0 O    -0.00012   -0.02137    0.89852
  1 Pd   -0.00067   -0.00544   -0.14557
  2 Pd   -0.00021    0.03897    0.34329
  3 O    -1.44378    0.00046   -0.73068
  4 O     1.44401    0.00041   -0.73100
  5 O     0.00056   -0.03374   -1.19490
  6 O     0.00043   -0.00008    1.08509
  7 Pd   -0.00504    0.01430    0.28418
  8 Pd   -0.00318    0.08454    0.65663
  9 O    -1.18076    0.00484    0.06781
 10 O     1.18058    0.00548    0.06949
 11 O     0.00001   -0.00013   -0.44417
 12 O     0.00158   -0.16918   -0.12145
 13 Pd   -0.00143    0.08180   -0.18411
 14 Pd   -0.00009   -0.00346   -0.00342
 15 O    -0.01819    0.01069    0.01437
 16 O     0.01810    0.01050    0.00812
 17 O    -0.00148   -0.01415   -0.39425
 18 O     0.00045   -0.00079   -0.00672
 19 Pd    0.00118   -0.01500    0.01792
 20 Pd    0.01786   -0.09900   -0.28884
 21 O    -0.15105    0.21675    0.16886
 22 O     0.13826    0.22097    0.16838
 23 O     0.02164    0.00090    0.08367
 24 O     0.00051    0.00320    0.87582
 25 Pd   -0.00060   -0.03331   -0.14836
 26 Pd    0.00010   -0.00054    0.34839
 27 O    -1.44991    0.01389   -0.73127
 28 O     1.45015    0.01388   -0.73138
 29 O     0.00050    0.00258   -1.17585
 30 O     0.00024    0.00051    1.13471
 31 Pd   -0.00075   -0.02605    0.27792
 32 Pd   -0.00156   -0.01823    0.49611
 33 O    -1.19180   -0.01869    0.06114
 34 O     1.19106   -0.01926    0.05877
 35 O     0.00332   -0.00047   -0.49405
 36 O    -0.00031    0.04410    0.18212
 37 Pd    0.00892   -0.06257   -0.04446
 38 Pd    0.00133    0.02622    0.01796
 39 O     0.01638   -0.00142    0.02627
 40 O    -0.01715   -0.00611    0.01150
 41 O    -0.00948   -0.07579   -0.00740
 42 O    -0.00675    0.00888    0.03715
 43 Pd   -0.02958   -0.02006   -0.24369
 44 Pd   -0.03619    0.22888   -1.67448
 45 O     0.08504    0.07759    0.12735
 46 O    -0.06995    0.05156    0.20564
 47 O     0.01118    0.02916    0.10051
 48 O    -0.00026    0.01709    0.89160
 49 Pd   -0.00077    0.04101   -0.14511
 50 Pd   -0.00032   -0.03849    0.34087
 51 O    -1.45248   -0.01426   -0.73089
 52 O     1.45282   -0.01417   -0.73109
 53 O     0.00164    0.02650   -1.20124
 54 O     0.00088    0.00035    1.09508
 55 Pd   -0.00318    0.00869    0.26696
 56 Pd   -0.00136   -0.05116    0.54309
 57 O    -1.20139    0.01402    0.06630
 58 O     1.20055    0.01383    0.06621
 59 O    -0.00192    0.00834   -0.45167
 60 O    -0.00020    0.13628   -0.16030
 61 Pd    0.00590   -0.00594   -0.15285
 62 Pd   -0.00242   -0.01376   -0.00295
 63 O     0.02639    0.00197    0.01598
 64 O    -0.03236    0.00468    0.00137
 65 O    -0.00409    0.02514   -0.05520
 66 O     0.00180    0.02699   -0.01340
 67 Pd   -0.00784   -0.02222   -0.12626
 68 Pd    0.00924   -0.01514    0.01784
 69 O    -0.12222   -0.26651    0.51164
 70 O     0.13918   -0.30448    0.51287
 71 O     0.00165   -0.00386    0.05492
 72 N     1.27357   -0.55265   -3.52215
 73 N    -0.12645    2.34654   -0.79467
 74 O    -1.11635   -1.79729    5.42635

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
          O      O  Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.669969    3.131538   25.601869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.025270    3.102095   24.489167    ( 0.0000,  0.0000,  0.0000)
  74 O      3.357737    3.351664   23.270530    ( 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  11:18:22  -2.35   +inf  -348.525699    36     1      
iter:   2  11:24:27  -1.54  -1.94  -397.936250    34     1      
iter:   3  11:30:34  -2.00  -1.25  -348.438063    37     1      
iter:   4  11:36:39  -2.54  -1.95  -347.110176    36     1      
iter:   5  11:42:44  -3.33  -2.32  -346.904796    4      1      
iter:   6  11:48:49  -3.57  -2.56  -346.810616    3      1      
iter:   7  11:54:57  -3.53  -2.87  -346.807816    3      1      
iter:   8  12:01:02  -4.00  -2.70  -346.770421    3      1      
iter:   9  12:07:07  -4.18  -3.08  -346.764882    3      1      
iter:  10  12:13:14  -4.03  -3.12  -346.753825    3      1      
iter:  11  12:19:19  -4.11  -3.36  -346.749095    3      1      
iter:  12  12:25:23  -4.38  -3.39  -346.748646    3      1      
iter:  13  12:31:30  -4.83  -3.55  -346.762526    3      1      
iter:  14  12:37:36  -4.66  -2.93  -346.746887    3      1      
iter:  15  12:43:42  -5.02  -3.73  -346.746879    3      1      
iter:  16  12:49:48  -5.25  -3.69  -346.746888    3      1      
iter:  17  12:55:49  -5.62  -3.82  -346.746362    3      1      
iter:  18  13:01:28  -5.79  -3.78  -346.746858    3      1      
iter:  19  13:07:06  -5.79  -3.78  -346.748358    2      1      
iter:  20  13:12:45  -5.84  -3.41  -346.746545    2      1      
iter:  21  13:18:25  -6.07  -3.88  -346.746454    2      1      
iter:  22  13:24:04  -6.12  -3.97  -346.746406    2      1      
iter:  23  13:29:43  -6.37  -4.10  -346.746112    3      1      
iter:  24  13:35:22  -6.87  -4.13  -346.746327    3      1      
iter:  25  13:41:01  -6.26  -4.15  -346.747036    2      1      
iter:  26  13:46:40  -6.30  -3.63  -346.746233    2      1      
iter:  27  13:52:26  -7.10  -4.28  -346.746231    2      1      
iter:  28  13:58:05  -6.89  -4.53  -346.746247    2      1      
iter:  29  14:03:44  -6.78  -4.70  -346.746201    2      1      
iter:  30  14:09:26  -7.20  -4.56  -346.746383    2      1      
iter:  31  14:15:04  -7.09  -4.48  -346.746319    2      1      
iter:  32  14:20:44  -7.36  -4.39  -346.746267    2      1      
iter:  33  14:26:25  -7.36  -4.49  -346.746277    2      1      
iter:  34  14:32:05  -7.34  -5.07  -346.746286    2      1      
iter:  35  14:37:43  -7.68  -5.12  -346.746278    2      1      

Converged after 35 iterations.

Dipole moment: (-55.074602, -36.714641, 0.317681) |e|*Ang

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

Kinetic:        +32.143473
Potential:     -240.974189
External:        +0.000000
XC:            -158.732040
Entropy (-ST):   -2.084161
Local:          +21.858557
--------------------------
Free energy:   -347.788359
Extrapolated:  -346.746278

Fermi level: -6.59151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.63923    0.13713
  0   343     -6.62678    0.13050
  0   344     -6.59565    0.11341
  0   345     -6.58628    0.10821

  1   342     -6.58603    0.21613
  1   343     -6.57360    0.20237
  1   344     -6.55959    0.18705
  1   345     -6.55017    0.17693



Forces in eV/Ang:
  0 O    -0.00012   -0.02126    0.89878
  1 Pd   -0.00069   -0.00557   -0.14553
  2 Pd   -0.00021    0.03897    0.34299
  3 O    -1.44378    0.00047   -0.73037
  4 O     1.44401    0.00041   -0.73069
  5 O     0.00056   -0.03366   -1.19444
  6 O     0.00044   -0.00010    1.08495
  7 Pd   -0.00504    0.01435    0.28403
  8 Pd   -0.00315    0.08416    0.65638
  9 O    -1.18084    0.00478    0.06764
 10 O     1.18064    0.00543    0.06932
 11 O    -0.00001   -0.00016   -0.44414
 12 O     0.00165   -0.17114   -0.12123
 13 Pd   -0.00128    0.08248   -0.18515
 14 Pd   -0.00015   -0.00340   -0.00300
 15 O    -0.01822    0.01061    0.01444
 16 O     0.01805    0.01040    0.00820
 17 O    -0.00141   -0.01220   -0.39483
 18 O     0.00080   -0.00086   -0.00696
 19 Pd    0.00114   -0.01564    0.01797
 20 Pd    0.01955   -0.11221   -0.30249
 21 O    -0.15099    0.21667    0.16850
 22 O     0.13816    0.22090    0.16760
 23 O     0.02154    0.00250    0.08581
 24 O     0.00051    0.00313    0.87608
 25 Pd   -0.00059   -0.03334   -0.14830
 26 Pd    0.00009   -0.00055    0.34815
 27 O    -1.44993    0.01389   -0.73100
 28 O     1.45016    0.01388   -0.73112
 29 O     0.00048    0.00261   -1.17537
 30 O     0.00025    0.00052    1.13452
 31 Pd   -0.00076   -0.02610    0.27776
 32 Pd   -0.00150   -0.01844    0.49530
 33 O    -1.19191   -0.01866    0.06100
 34 O     1.19118   -0.01926    0.05866
 35 O     0.00330   -0.00046   -0.49407
 36 O    -0.00033    0.04430    0.18400
 37 Pd    0.00873   -0.05971   -0.04616
 38 Pd    0.00114    0.02594    0.01859
 39 O     0.01667   -0.00128    0.02642
 40 O    -0.01719   -0.00595    0.01128
 41 O    -0.00943   -0.08026   -0.01080
 42 O    -0.00654    0.00890    0.03688
 43 Pd   -0.03404   -0.02341   -0.24908
 44 Pd   -0.02338    0.23133   -1.68646
 45 O     0.07683    0.08112    0.14374
 46 O    -0.06068    0.05673    0.22883
 47 O     0.01184    0.02757    0.10564
 48 O    -0.00025    0.01712    0.89193
 49 Pd   -0.00077    0.04108   -0.14512
 50 Pd   -0.00032   -0.03847    0.34066
 51 O    -1.45247   -0.01427   -0.73060
 52 O     1.45280   -0.01417   -0.73080
 53 O     0.00164    0.02651   -1.20123
 54 O     0.00088    0.00036    1.09485
 55 Pd   -0.00319    0.00876    0.26684
 56 Pd   -0.00128   -0.05109    0.54319
 57 O    -1.20143    0.01404    0.06618
 58 O     1.20059    0.01385    0.06609
 59 O    -0.00193    0.00834   -0.45166
 60 O    -0.00025    0.13637   -0.16068
 61 Pd    0.00521   -0.00607   -0.15469
 62 Pd   -0.00243   -0.01385   -0.00282
 63 O     0.02650    0.00217    0.01601
 64 O    -0.03240    0.00478    0.00144
 65 O    -0.00403    0.02474   -0.05451
 66 O     0.00196    0.02703   -0.01353
 67 Pd   -0.00850   -0.01977   -0.12795
 68 Pd    0.00879   -0.01397    0.01898
 69 O    -0.12359   -0.26939    0.51279
 70 O     0.13991   -0.30673    0.51405
 71 O     0.00159   -0.00417    0.05411
 72 N     1.19032   -0.57040   -3.22474
 73 N    -0.25943    2.07538   -0.37014
 74 O    -0.90402   -1.52259    4.63204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
                                  
            O   N                 
          O      O  Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.675878    3.127741   25.589600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.026112    3.103197   24.481742    ( 0.0000,  0.0000,  0.0000)
  74 O      3.351850    3.316863   23.289351    ( 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  14:49:40  -2.28   +inf  -349.220341    37     1      
iter:   2  14:55:45  -1.42  -1.89  -411.348694    38     1      
iter:   3  15:01:51  -1.88  -1.22  -349.360440    35     1      
iter:   4  15:07:58  -2.43  -1.87  -347.408611    37     1      
iter:   5  15:14:03  -3.23  -2.26  -347.129514    4      1      
iter:   6  15:20:07  -3.49  -2.51  -347.014582    3      1      
iter:   7  15:26:15  -3.38  -2.78  -347.012017    3      1      
iter:   8  15:32:20  -3.86  -2.60  -346.954184    3      1      
iter:   9  15:38:24  -4.09  -2.99  -346.948447    3      1      
iter:  10  15:44:30  -3.99  -3.04  -346.932506    3      1      
iter:  11  15:50:36  -3.98  -3.25  -346.925646    3      1      
iter:  12  15:56:41  -4.22  -3.34  -346.924827    3      1      
iter:  13  16:02:46  -4.73  -3.56  -346.933925    3      1      
iter:  14  16:08:52  -4.64  -2.99  -346.922905    3      1      
iter:  15  16:14:59  -5.03  -3.59  -346.922812    3      1      
iter:  16  16:21:04  -5.28  -3.81  -346.922631    3      1      
iter:  17  16:27:09  -5.60  -3.87  -346.922300    3      1      
iter:  18  16:33:15  -5.70  -3.83  -346.922858    2      1      
iter:  19  16:39:08  -5.88  -3.83  -346.923016    3      1      
iter:  20  16:44:48  -5.98  -3.55  -346.922253    2      1      
iter:  21  16:50:27  -6.14  -3.94  -346.922208    2      1      
iter:  22  16:56:05  -6.27  -4.17  -346.922120    2      1      
iter:  23  17:01:44  -6.42  -4.29  -346.922012    2      1      
iter:  24  17:07:24  -6.81  -4.25  -346.922163    2      1      
iter:  25  17:13:04  -6.75  -4.35  -346.922098    3      1      
iter:  26  17:18:44  -6.93  -3.97  -346.922008    2      1      
iter:  27  17:24:23  -7.26  -4.40  -346.922033    2      1      
iter:  28  17:30:03  -7.01  -4.69  -346.922032    2      1      
iter:  29  17:35:43  -7.08  -4.71  -346.922014    2      1      
iter:  30  17:41:21  -7.41  -4.71  -346.922111    2      1      

Converged after 30 iterations.

Dipole moment: (-55.065441, -36.707811, 0.280959) |e|*Ang

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

Kinetic:        +34.716613
Potential:     -242.955325
External:        +0.000000
XC:            -159.503574
Entropy (-ST):   -2.083789
Local:          +21.862068
--------------------------
Free energy:   -347.964006
Extrapolated:  -346.922111

Fermi level: -6.62316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.67101    0.13720
  0   343     -6.65852    0.13055
  0   344     -6.62835    0.11399
  0   345     -6.61838    0.10845

  1   342     -6.61759    0.21603
  1   343     -6.60544    0.20259
  1   344     -6.59112    0.18692
  1   345     -6.58156    0.17665



Forces in eV/Ang:
  0 O    -0.00011   -0.02108    0.89836
  1 Pd   -0.00071   -0.00549   -0.14811
  2 Pd   -0.00021    0.03919    0.33991
  3 O    -1.44399    0.00063   -0.73108
  4 O     1.44422    0.00056   -0.73139
  5 O     0.00056   -0.03360   -1.19406
  6 O     0.00045    0.00018    1.07960
  7 Pd   -0.00503    0.01463    0.28218
  8 Pd   -0.00313    0.08411    0.65469
  9 O    -1.18075    0.00500    0.06707
 10 O     1.18053    0.00565    0.06876
 11 O    -0.00001    0.00007   -0.44437
 12 O     0.00162   -0.17235   -0.12029
 13 Pd   -0.00109    0.08280   -0.18757
 14 Pd   -0.00020   -0.00345   -0.00334
 15 O    -0.01868    0.01065    0.01414
 16 O     0.01838    0.01045    0.00793
 17 O    -0.00123   -0.01052   -0.39631
 18 O     0.00098   -0.00096   -0.00555
 19 Pd    0.00132   -0.01449    0.02860
 20 Pd    0.01975   -0.12860   -0.31148
 21 O    -0.15142    0.21834    0.17748
 22 O     0.13842    0.22270    0.17643
 23 O     0.02205    0.00689    0.09543
 24 O     0.00050    0.00297    0.87568
 25 Pd   -0.00059   -0.03332   -0.15083
 26 Pd    0.00009   -0.00073    0.34516
 27 O    -1.45023    0.01392   -0.73154
 28 O     1.45046    0.01391   -0.73166
 29 O     0.00045    0.00263   -1.17496
 30 O     0.00025    0.00029    1.12897
 31 Pd   -0.00076   -0.02611    0.27590
 32 Pd   -0.00147   -0.01885    0.49305
 33 O    -1.19189   -0.01859    0.06028
 34 O     1.19117   -0.01921    0.05796
 35 O     0.00327   -0.00067   -0.49436
 36 O    -0.00042    0.04413    0.18627
 37 Pd    0.00861   -0.05659   -0.05007
 38 Pd    0.00102    0.02587    0.01853
 39 O     0.01648   -0.00111    0.02557
 40 O    -0.01684   -0.00581    0.01014
 41 O    -0.00877   -0.08391   -0.01611
 42 O    -0.00598    0.00883    0.03820
 43 Pd   -0.03655   -0.02686   -0.24107
 44 Pd   -0.01342    0.23171   -1.67929
 45 O     0.06971    0.08307    0.16785
 46 O    -0.05349    0.06066    0.25748
 47 O     0.01312    0.02279    0.11763
 48 O    -0.00025    0.01714    0.89142
 49 Pd   -0.00078    0.04091   -0.14773
 50 Pd   -0.00032   -0.03851    0.33754
 51 O    -1.45271   -0.01447   -0.73126
 52 O     1.45302   -0.01437   -0.73146
 53 O     0.00166    0.02653   -1.20094
 54 O     0.00089    0.00031    1.08993
 55 Pd   -0.00320    0.00853    0.26496
 56 Pd   -0.00123   -0.05101    0.54177
 57 O    -1.20130    0.01374    0.06562
 58 O     1.20046    0.01357    0.06553
 59 O    -0.00191    0.00829   -0.45189
 60 O    -0.00043    0.13668   -0.16007
 61 Pd    0.00477   -0.00708   -0.15751
 62 Pd   -0.00247   -0.01395   -0.00284
 63 O     0.02617    0.00215    0.01588
 64 O    -0.03206    0.00466    0.00137
 65 O    -0.00390    0.02419   -0.05508
 66 O     0.00151    0.02714   -0.01209
 67 Pd   -0.00872   -0.01874   -0.11958
 68 Pd    0.00852   -0.01249    0.03305
 69 O    -0.12494   -0.27290    0.52168
 70 O     0.14061   -0.31012    0.52302
 71 O     0.00165   -0.00391    0.05936
 72 N     0.95482   -0.56329   -2.55542
 73 N    -0.37711    1.69008    0.17717
 74 O    -0.59060   -1.18005    3.42728

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                N                 
            O   N                 
          O      O  Pd            
           Pd   O     O           
        O   O     Pd              
         Pd   O     O             
            Pd  PdO               
       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         
          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      2.680390    3.122543   25.575591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.023381    3.106789   24.477818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347955    3.281878   23.308348    ( 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  17:53:16  -2.22   +inf  -350.446467    36     1      
iter:   2  17:59:23  -1.24  -1.81  -439.994085    36     1      
iter:   3  18:05:31  -1.72  -1.17  -351.118045    36     1      
iter:   4  18:11:37  -2.20  -1.78  -347.519436    35     1      
iter:   5  18:17:43  -2.99  -2.31  -347.366185    4      1      
iter:   6  18:23:50  -3.29  -2.42  -347.178053    3      1      
iter:   7  18:29:55  -3.17  -2.70  -347.160184    3      1      
iter:   8  18:36:01  -3.79  -2.57  -347.090144    3      1      
iter:   9  18:42:08  -3.98  -2.99  -347.087476    3      1      
iter:  10  18:48:13  -3.92  -2.98  -347.069396    3      1      
iter:  11  18:54:17  -3.85  -3.11  -347.058038    3      1      
iter:  12  19:00:25  -4.04  -3.34  -347.056578    3      1      
iter:  13  19:06:29  -4.79  -3.48  -347.064386    3      1      
iter:  14  19:12:34  -4.60  -3.02  -347.054414    3      1      
iter:  15  19:18:39  -4.74  -3.63  -347.054275    3      1      
iter:  16  19:24:43  -5.18  -3.80  -347.054023    3      1      
iter:  17  19:30:47  -5.51  -3.85  -347.053940    2      1      
iter:  18  19:36:44  -5.58  -3.96  -347.053593    3      1      
iter:  19  19:42:21  -5.88  -3.95  -347.054881    2      1      
iter:  20  19:47:59  -5.89  -3.40  -347.053561    2      1      
