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

User:   hao@node249.cluster
Date:   Tue Mar  1 18:02:46 2022
Arch:   x86_64
Pid:    157196
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

H-setup:
  name: Hydrogen
  id: ea3f9156a1dc40d47a60fdce8f8bd75d
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz
  cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
  valence states:
                energy  radius
    1s(1.00)    -6.572   0.476
    *s          20.639   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -3396746.134741

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*56*184 grid
  Fine grid: 72*112*368 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*112*368 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 106.45 MiB
  Calculator: 907.57 MiB
    Density: 21.86 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.68 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: 881.63 MiB
      Arrays psit_nG: 707.21 MiB
      Eigensolver: 169.81 MiB
      Projections: 2.19 MiB
      Projectors: 2.42 MiB

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

Number of atoms: 76
Number of atomic orbitals: 493
Number of bands in calculation: 418
Bands to converge: occupied states only
Number of valence electrons: 689

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205644    1.487305   23.352711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215631    2.628795   23.604804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.119365    3.310783   24.808371    ( 0.0000,  0.0000,  0.0000)
  75 H      3.220518    4.214030   24.436340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:59  +0.98   +inf  -611.701234    4      1      
iter:   2  18:13:47  -0.02  -0.96  -515.051392    38     1      
iter:   3  18:18:36  +0.67  -1.03  -987.831353    37     1      
iter:   4  18:23:24  +0.01  -0.83  -419.518985    36     1      
iter:   5  18:28:12  -0.21  -1.21  -398.098256    38     1      
iter:   6  18:33:01  -1.02  -1.22  -386.849898    35     1      
iter:   7  18:37:49  -1.50  -1.27  -373.572862    36     1      
iter:   8  18:42:27  -1.64  -1.33  -360.544230    4      1      
iter:   9  18:47:08  -1.69  -1.41  -368.369049    3      1      
iter:  10  18:51:49  -1.85  -1.38  -356.702955    4      1      
iter:  11  18:55:56  -1.81  -1.45  -355.769749    4      1      
iter:  12  19:00:03  -1.89  -1.50  -354.286946    4      1      
iter:  13  19:04:09  -2.33  -1.53  -352.804605    36     1      
iter:  14  19:08:15  -2.73  -1.57  -352.278508    4      1      
iter:  15  19:12:51  -1.96  -1.60  -351.645640    4      1      
iter:  16  19:17:14  -2.07  -1.79  -350.769235    4      1      
iter:  17  19:21:36  -2.15  -1.94  -350.370139    3      1      
iter:  18  19:26:08  -2.33  -2.11  -350.093370    4      1      
iter:  19  19:30:40  -2.71  -2.29  -350.653323    3      1      
iter:  20  19:35:00  -2.91  -2.05  -350.011580    4      1      
iter:  21  19:39:25  -3.06  -2.39  -349.989090    3      1      
iter:  22  19:43:57  -3.27  -2.42  -350.062703    3      1      
iter:  23  19:48:29  -3.52  -2.33  -349.989938    3      1      
iter:  24  19:52:51  -3.37  -2.44  -349.961834    3      1      
iter:  25  19:57:14  -3.36  -2.54  -349.916441    3      1      
iter:  26  20:01:46  -3.85  -2.79  -349.918446    3      1      
iter:  27  20:06:20  -4.01  -2.77  -349.915112    3      1      
iter:  28  20:10:46  -4.13  -2.85  -349.932710    3      1      
iter:  29  20:15:09  -4.08  -2.71  -349.914805    3      1      
iter:  30  20:19:40  -4.28  -2.98  -349.920464    3      1      
iter:  31  20:24:12  -4.29  -2.92  -349.916853    3      1      
iter:  32  20:28:39  -4.62  -3.23  -349.913502    3      1      
iter:  33  20:33:01  -4.62  -3.34  -349.915640    3      1      
iter:  34  20:37:29  -4.76  -3.54  -349.915663    2      1      
iter:  35  20:42:03  -5.00  -3.77  -349.915554    2      1      
iter:  36  20:46:34  -5.23  -3.89  -349.915616    2      1      
iter:  37  20:50:57  -5.43  -3.84  -349.915716    3      1      
iter:  38  20:55:23  -5.53  -3.95  -349.915568    2      1      
iter:  39  20:59:57  -5.65  -4.05  -349.915696    2      1      
iter:  40  21:04:30  -5.78  -4.20  -349.915719    2      1      
iter:  41  21:08:50  -5.92  -4.30  -349.915704    2      1      
iter:  42  21:13:18  -6.07  -4.38  -349.915814    2      1      
iter:  43  21:17:52  -6.29  -4.35  -349.915890    2      1      
iter:  44  21:22:24  -6.41  -4.36  -349.915796    2      1      
iter:  45  21:26:47  -6.60  -4.45  -349.915832    2      1      
iter:  46  21:31:13  -6.74  -4.46  -349.915845    2      1      
iter:  47  21:35:46  -6.86  -4.48  -349.915836    2      1      
iter:  48  21:41:00  -7.01  -4.53  -349.915884    2      1      
iter:  49  21:45:24  -6.99  -4.46  -349.915868    2      1      
iter:  50  21:50:04  -7.23  -4.65  -349.915816    2      1      
iter:  51  21:54:38  -7.40  -4.66  -349.915826    2      1      
iter:  52  21:59:12  -7.54  -4.86  -349.915815    2      1      

Converged after 52 iterations.

Dipole moment: (-55.265505, -37.051416, 0.490958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.420719
Potential:     -252.768492
External:        +0.000000
XC:            -164.404675
Entropy (-ST):   -2.118154
Local:          +21.895709
--------------------------
Free energy:   -350.974892
Extrapolated:  -349.915815

Fermi level: -6.44866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49806    0.13801
  0   343     -6.49598    0.13692
  0   344     -6.47763    0.12710
  0   345     -6.45229    0.11313

  1   342     -6.45728    0.23180
  1   343     -6.43739    0.20971
  1   344     -6.41469    0.18484
  1   345     -6.40866    0.17836



Forces in eV/Ang:
  0 O    -0.00005   -0.01661    0.90113
  1 Pd    0.00018    0.00803   -0.16290
  2 Pd    0.00018    0.03931    0.34451
  3 O    -1.44044    0.00045   -0.73219
  4 O     1.44050    0.00030   -0.73213
  5 O    -0.00041   -0.03716   -1.20812
  6 O    -0.00049    0.00120    1.08696
  7 Pd   -0.00290    0.01330    0.27846
  8 Pd   -0.00158    0.09472    0.62976
  9 O    -1.17174    0.00672    0.07103
 10 O     1.17276    0.00727    0.07156
 11 O    -0.01062   -0.02099   -0.46171
 12 O     0.00118   -0.20009   -0.25535
 13 Pd   -0.01248    0.13976   -0.07945
 14 Pd   -0.00196   -0.01576    0.01696
 15 O    -0.04488    0.02106    0.00192
 16 O     0.04468    0.02733    0.00696
 17 O    -0.00299    0.13676   -0.81177
 18 O    -0.00201   -0.00435   -0.03768
 19 Pd    0.00768   -0.07774    0.01998
 20 Pd    0.01465   -0.77150    0.82859
 21 O     0.04183   -0.08236   -0.17801
 22 O    -0.04290   -0.10764   -0.20622
 23 O    -0.00735    0.03415    0.06210
 24 O     0.00026    0.00389    0.87748
 25 Pd    0.00047   -0.04515   -0.16538
 26 Pd    0.00025    0.00097    0.34457
 27 O    -1.44823    0.01430   -0.73275
 28 O     1.44844    0.01424   -0.73236
 29 O    -0.00128    0.00859   -1.14805
 30 O    -0.00028   -0.00129    1.14079
 31 Pd    0.00580   -0.02591    0.26887
 32 Pd   -0.00386   -0.04397    0.34555
 33 O    -1.19047   -0.02419    0.06285
 34 O     1.19147   -0.02266    0.05602
 35 O    -0.00539    0.01664   -0.50179
 36 O     0.01959   -0.00750    0.32656
 37 Pd    0.00809   -0.12037   -0.01956
 38 Pd    0.00452   -0.00981    0.01425
 39 O    -0.00880    0.03489    0.02330
 40 O    -0.01971   -0.01012    0.02216
 41 O    -0.00808   -0.02076   -0.13605
 42 O    -0.00239   -0.00828    0.00967
 43 Pd   -0.00623    0.01125   -0.24820
 44 Pd    0.01702    0.17709   -0.96280
 45 O    -0.00846    0.18642    0.39172
 46 O     0.03076    0.21023    0.38162
 47 O     0.00156   -0.05376    0.22515
 48 O    -0.00062    0.01337    0.89715
 49 Pd    0.00042    0.03606   -0.16425
 50 Pd   -0.00035   -0.04001    0.34025
 51 O    -1.44948   -0.01484   -0.73421
 52 O     1.44959   -0.01474   -0.73400
 53 O    -0.00011    0.03078   -1.17573
 54 O     0.00127   -0.00119    1.09837
 55 Pd   -0.00381    0.01627    0.25202
 56 Pd   -0.00059   -0.05536    0.43220
 57 O    -1.20243    0.01469    0.07292
 58 O     1.20390    0.01292    0.07439
 59 O    -0.00857   -0.00616   -0.44315
 60 O    -0.00109    0.23195   -0.06305
 61 Pd    0.01045   -0.05564   -0.10738
 62 Pd   -0.00272   -0.00651    0.00295
 63 O     0.02034   -0.01075    0.00464
 64 O    -0.01773    0.00139    0.00798
 65 O     0.00269   -0.01858   -0.02203
 66 O    -0.00124    0.05296   -0.03179
 67 Pd    0.00004    0.06016   -0.13475
 68 Pd   -0.01184    0.10612    0.08623
 69 O    -0.01902   -0.30438    0.29622
 70 O     0.02810   -0.30278    0.28880
 71 O     0.00591    0.01107    0.03484
 72 N    -0.02795    0.31303    0.12680
 73 N     0.09365    0.36693   -0.58404
 74 O     0.08543   -0.16094    0.25639
 75 H    -0.07654    0.18237    0.56405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205462    1.491349   23.354123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216041    2.626990   23.605338    ( 0.0000,  0.0000,  0.0000)
  74 O      3.121049    3.310117   24.809655    ( 0.0000,  0.0000,  0.0000)
  75 H      3.220039    4.212791   24.435824    ( 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  22:57:22  -3.91   +inf  -349.961114    3      1      
iter:   2  23:01:48  -3.34  -2.80  -350.914815    4      1      
iter:   3  23:06:13  -3.48  -2.07  -350.063369    4      1      
iter:   4  23:10:46  -3.92  -2.45  -349.924633    4      1      
iter:   5  23:15:20  -4.71  -3.19  -349.917477    3      1      
iter:   6  23:19:48  -5.27  -3.52  -349.915633    3      1      
iter:   7  23:24:09  -5.81  -3.99  -349.915819    2      1      
iter:   8  23:28:41  -6.02  -3.90  -349.915715    2      1      
iter:   9  23:33:14  -6.12  -3.90  -349.915084    2      1      
iter:  10  23:37:41  -5.88  -3.77  -349.915250    3      1      
iter:  11  23:42:05  -6.15  -4.29  -349.915235    3      1      
iter:  12  23:46:35  -6.07  -3.98  -349.915129    3      1      
iter:  13  23:51:08  -6.18  -4.53  -349.915117    2      1      
iter:  14  23:55:36  -6.13  -4.56  -349.915260    2      1      
iter:  15  00:00:00  -6.32  -4.29  -349.915046    2      1      
iter:  16  00:04:29  -6.66  -4.46  -349.915162    2      1      
iter:  17  00:09:02  -7.18  -4.85  -349.915133    2      1      
iter:  18  00:13:33  -7.29  -4.64  -349.915145    2      1      
iter:  19  00:17:56  -7.47  -4.95  -349.915100    2      1      

Converged after 19 iterations.

Dipole moment: (-55.265436, -37.054634, 0.494102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.919863
Potential:     -253.121964
External:        +0.000000
XC:            -164.552895
Entropy (-ST):   -2.118043
Local:          +21.898918
--------------------------
Free energy:   -350.974121
Extrapolated:  -349.915100

Fermi level: -6.44569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49513    0.13803
  0   343     -6.49307    0.13695
  0   344     -6.47489    0.12722
  0   345     -6.44944    0.11319

  1   342     -6.45436    0.23185
  1   343     -6.43443    0.20973
  1   344     -6.41182    0.18495
  1   345     -6.40581    0.17848



Forces in eV/Ang:
  0 O    -0.00005   -0.01669    0.90154
  1 Pd    0.00018    0.00761   -0.16250
  2 Pd    0.00018    0.03910    0.34451
  3 O    -1.44064    0.00028   -0.73212
  4 O     1.44070    0.00013   -0.73206
  5 O    -0.00042   -0.03715   -1.20802
  6 O    -0.00049    0.00097    1.08723
  7 Pd   -0.00290    0.01306    0.27888
  8 Pd   -0.00159    0.09437    0.62954
  9 O    -1.17191    0.00646    0.07123
 10 O     1.17293    0.00701    0.07174
 11 O    -0.01063   -0.02122   -0.46172
 12 O     0.00121   -0.20025   -0.25306
 13 Pd   -0.01246    0.13916   -0.07991
 14 Pd   -0.00195   -0.01601    0.01706
 15 O    -0.04489    0.02089    0.00187
 16 O     0.04470    0.02713    0.00674
 17 O    -0.00318    0.13599   -0.80839
 18 O    -0.00203   -0.00436   -0.03688
 19 Pd    0.00766   -0.07875    0.02143
 20 Pd    0.01419   -0.77670    0.80168
 21 O     0.04000   -0.08048   -0.17266
 22 O    -0.04092   -0.10580   -0.20101
 23 O    -0.00739    0.03425    0.06339
 24 O     0.00026    0.00397    0.87784
 25 Pd    0.00047   -0.04502   -0.16508
 26 Pd    0.00025    0.00119    0.34459
 27 O    -1.44839    0.01429   -0.73279
 28 O     1.44860    0.01423   -0.73240
 29 O    -0.00131    0.00857   -1.14834
 30 O    -0.00029   -0.00110    1.14113
 31 Pd    0.00579   -0.02592    0.26934
 32 Pd   -0.00387   -0.04360    0.34619
 33 O    -1.19062   -0.02418    0.06309
 34 O     1.19162   -0.02266    0.05626
 35 O    -0.00541    0.01689   -0.50164
 36 O     0.01967   -0.00694    0.32696
 37 Pd    0.00816   -0.11956   -0.02003
 38 Pd    0.00452   -0.00954    0.01431
 39 O    -0.00894    0.03490    0.02351
 40 O    -0.01954   -0.01009    0.02200
 41 O    -0.00783   -0.02042   -0.13478
 42 O    -0.00234   -0.00828    0.01056
 43 Pd   -0.00636    0.01274   -0.24803
 44 Pd    0.01698    0.17907   -0.95427
 45 O    -0.01016    0.18690    0.39909
 46 O     0.03264    0.21079    0.38882
 47 O     0.00164   -0.05427    0.22653
 48 O    -0.00062    0.01338    0.89758
 49 Pd    0.00042    0.03633   -0.16387
 50 Pd   -0.00035   -0.04001    0.34035
 51 O    -1.44969   -0.01465   -0.73418
 52 O     1.44980   -0.01456   -0.73398
 53 O    -0.00012    0.03081   -1.17610
 54 O     0.00127   -0.00116    1.09821
 55 Pd   -0.00381    0.01652    0.25253
 56 Pd   -0.00059   -0.05549    0.43276
 57 O    -1.20250    0.01495    0.07316
 58 O     1.20398    0.01318    0.07463
 59 O    -0.00855   -0.00618   -0.44299
 60 O    -0.00108    0.23114   -0.06267
 61 Pd    0.01045   -0.05531   -0.10743
 62 Pd   -0.00270   -0.00660    0.00325
 63 O     0.01999   -0.01054    0.00452
 64 O    -0.01737    0.00161    0.00769
 65 O     0.00217   -0.01847   -0.02147
 66 O    -0.00141    0.05292   -0.03106
 67 Pd    0.00004    0.06025   -0.13172
 68 Pd   -0.01181    0.10539    0.09257
 69 O    -0.01920   -0.30411    0.29850
 70 O     0.02824   -0.30247    0.29111
 71 O     0.00594    0.01103    0.03594
 72 N    -0.02847   -0.18784    0.01979
 73 N     0.08725    0.88145   -0.47899
 74 O     0.09112   -0.13472    0.25591
 75 H    -0.07513    0.19030    0.56823

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205183    1.493768   23.355463    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216564    2.627494   23.607661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.123717    3.309415   24.811438    ( 0.0000,  0.0000,  0.0000)
  75 H      3.219347    4.210635   24.434375    ( 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  00:49:39  -4.16   +inf  -349.931013    3      1      
iter:   2  00:54:11  -3.72  -2.95  -350.461092    3      1      
iter:   3  00:58:34  -4.03  -2.17  -349.920017    3      1      
iter:   4  01:03:00  -4.46  -3.10  -349.916630    3      1      
iter:   5  01:07:33  -5.33  -3.46  -349.913665    3      1      
iter:   6  01:12:07  -5.92  -4.13  -349.913660    2      1      
iter:   7  01:16:30  -6.31  -4.39  -349.913733    2      1      
iter:   8  01:20:53  -6.83  -4.27  -349.913522    2      1      
iter:   9  01:25:24  -6.70  -4.10  -349.913612    2      1      
iter:  10  01:29:56  -6.48  -4.42  -349.913645    2      1      
iter:  11  01:34:15  -6.84  -4.55  -349.913549    2      1      
iter:  12  01:38:40  -6.96  -4.57  -349.913589    2      1      
iter:  13  01:43:12  -7.04  -4.84  -349.913641    2      1      
iter:  14  01:47:41  -7.25  -4.56  -349.913502    2      1      
iter:  15  01:52:04  -7.48  -4.39  -349.913586    2      1      

Converged after 15 iterations.

Dipole moment: (-55.266029, -37.055552, 0.497124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.218961
Potential:     -253.356899
External:        +0.000000
XC:            -164.617719
Entropy (-ST):   -2.118007
Local:          +21.901074
--------------------------
Free energy:   -350.972590
Extrapolated:  -349.913586

Fermi level: -6.44331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49279    0.13805
  0   343     -6.49073    0.13697
  0   344     -6.47269    0.12731
  0   345     -6.44721    0.11328

  1   342     -6.45195    0.23182
  1   343     -6.43204    0.20971
  1   344     -6.40938    0.18489
  1   345     -6.40345    0.17851



Forces in eV/Ang:
  0 O    -0.00005   -0.01671    0.90158
  1 Pd    0.00018    0.00758   -0.16241
  2 Pd    0.00018    0.03908    0.34476
  3 O    -1.44077    0.00033   -0.73188
  4 O     1.44083    0.00018   -0.73182
  5 O    -0.00042   -0.03714   -1.20758
  6 O    -0.00049    0.00100    1.08481
  7 Pd   -0.00289    0.01313    0.27784
  8 Pd   -0.00159    0.09434    0.62834
  9 O    -1.17204    0.00651    0.07068
 10 O     1.17305    0.00706    0.07119
 11 O    -0.01062   -0.02123   -0.46274
 12 O     0.00121   -0.20036   -0.25340
 13 Pd   -0.01240    0.13942   -0.08175
 14 Pd   -0.00195   -0.01614    0.01579
 15 O    -0.04480    0.02095    0.00149
 16 O     0.04460    0.02719    0.00636
 17 O    -0.00323    0.13507   -0.81041
 18 O    -0.00207   -0.00422   -0.03670
 19 Pd    0.00772   -0.07933    0.02062
 20 Pd    0.01238   -0.76962    0.80538
 21 O     0.04017   -0.07961   -0.17084
 22 O    -0.04108   -0.10488   -0.19924
 23 O    -0.00716    0.03465    0.06449
 24 O     0.00025    0.00396    0.87785
 25 Pd    0.00047   -0.04502   -0.16499
 26 Pd    0.00025    0.00114    0.34483
 27 O    -1.44851    0.01422   -0.73254
 28 O     1.44872    0.01416   -0.73215
 29 O    -0.00132    0.00860   -1.14803
 30 O    -0.00029   -0.00116    1.13881
 31 Pd    0.00579   -0.02600    0.26828
 32 Pd   -0.00388   -0.04375    0.34531
 33 O    -1.19071   -0.02425    0.06256
 34 O     1.19171   -0.02273    0.05573
 35 O    -0.00541    0.01684   -0.50273
 36 O     0.01971   -0.00741    0.32649
 37 Pd    0.00821   -0.11908   -0.02190
 38 Pd    0.00454   -0.00966    0.01306
 39 O    -0.00878    0.03492    0.02298
 40 O    -0.01969   -0.01009    0.02144
 41 O    -0.00789   -0.02108   -0.13737
 42 O    -0.00225   -0.00847    0.01087
 43 Pd   -0.00622    0.01312   -0.24959
 44 Pd    0.01692    0.18002   -0.95464
 45 O    -0.01092    0.18625    0.40134
 46 O     0.03355    0.20994    0.39164
 47 O     0.00195   -0.05408    0.22723
 48 O    -0.00062    0.01342    0.89758
 49 Pd    0.00043    0.03632   -0.16381
 50 Pd   -0.00035   -0.03995    0.34058
 51 O    -1.44981   -0.01465   -0.73395
 52 O     1.44992   -0.01455   -0.73375
 53 O    -0.00012    0.03083   -1.17577
 54 O     0.00126   -0.00113    1.09593
 55 Pd   -0.00381    0.01654    0.25147
 56 Pd   -0.00060   -0.05548    0.43201
 57 O    -1.20259    0.01495    0.07260
 58 O     1.20406    0.01319    0.07405
 59 O    -0.00850   -0.00611   -0.44409
 60 O    -0.00107    0.23117   -0.06352
 61 Pd    0.01046   -0.05534   -0.10928
 62 Pd   -0.00276   -0.00641    0.00193
 63 O     0.02014   -0.01052    0.00405
 64 O    -0.01751    0.00163    0.00722
 65 O     0.00220   -0.01815   -0.02262
 66 O    -0.00166    0.05294   -0.03077
 67 Pd    0.00004    0.06032   -0.13135
 68 Pd   -0.01180    0.10478    0.09244
 69 O    -0.01834   -0.30392    0.29947
 70 O     0.02731   -0.30232    0.29225
 71 O     0.00598    0.01048    0.03611
 72 N    -0.02015   -0.28182   -0.01061
 73 N     0.07755    0.91279   -0.49899
 74 O     0.09768   -0.11842    0.29426
 75 H    -0.07378    0.22288    0.58614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204857    1.494457   23.356644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217148    2.629758   23.611582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.127467    3.308787   24.814071    ( 0.0000,  0.0000,  0.0000)
  75 H      3.218415    4.207762   24.432031    ( 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  02:20:23  -3.93   +inf  -349.913126    3      1      
iter:   2  02:24:46  -4.65  -3.63  -349.927088    2      1      
iter:   3  02:29:15  -4.96  -2.97  -349.912318    3      1      
iter:   4  02:33:47  -5.53  -3.63  -349.912750    3      1      
iter:   5  02:38:15  -5.94  -3.91  -349.912176    3      1      
iter:   6  02:42:38  -6.25  -4.11  -349.912366    2      1      
iter:   7  02:47:06  -6.30  -4.41  -349.912248    2      1      
iter:   8  02:51:39  -6.08  -4.19  -349.912359    2      1      
iter:   9  02:56:05  -6.26  -4.35  -349.912248    2      1      
iter:  10  03:00:26  -6.63  -4.67  -349.912269    2      1      
iter:  11  03:04:56  -6.63  -4.72  -349.912149    2      1      
iter:  12  03:09:29  -7.05  -4.48  -349.912316    2      1      
iter:  13  03:13:55  -7.31  -4.57  -349.912215    2      1      
iter:  14  03:18:17  -7.60  -4.83  -349.912235    2      1      

Converged after 14 iterations.

Dipole moment: (-55.266864, -37.054787, 0.499044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.079173
Potential:     -253.233385
External:        +0.000000
XC:            -164.596915
Entropy (-ST):   -2.118094
Local:          +21.897939
--------------------------
Free energy:   -350.971282
Extrapolated:  -349.912235

Fermi level: -6.44164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49111    0.13805
  0   343     -6.48906    0.13697
  0   344     -6.47081    0.12720
  0   345     -6.44553    0.11327

  1   342     -6.45030    0.23184
  1   343     -6.43041    0.20976
  1   344     -6.40770    0.18487
  1   345     -6.40173    0.17846



Forces in eV/Ang:
  0 O    -0.00005   -0.01670    0.90161
  1 Pd    0.00018    0.00786   -0.16240
  2 Pd    0.00018    0.03915    0.34531
  3 O    -1.44079    0.00051   -0.73176
  4 O     1.44085    0.00036   -0.73170
  5 O    -0.00041   -0.03713   -1.20744
  6 O    -0.00048    0.00104    1.08483
  7 Pd   -0.00288    0.01334    0.27830
  8 Pd   -0.00159    0.09442    0.62857
  9 O    -1.17189    0.00675    0.07113
 10 O     1.17290    0.00730    0.07164
 11 O    -0.01062   -0.02117   -0.46199
 12 O     0.00120   -0.20018   -0.25257
 13 Pd   -0.01236    0.14065   -0.08111
 14 Pd   -0.00195   -0.01612    0.01614
 15 O    -0.04486    0.02112    0.00169
 16 O     0.04466    0.02738    0.00654
 17 O    -0.00348    0.13331   -0.81377
 18 O    -0.00203   -0.00430   -0.03706
 19 Pd    0.00779   -0.07887    0.02127
 20 Pd    0.01005   -0.75505    0.83514
 21 O     0.04045   -0.07874   -0.17143
 22 O    -0.04144   -0.10416   -0.20013
 23 O    -0.00697    0.03538    0.06536
 24 O     0.00025    0.00388    0.87780
 25 Pd    0.00046   -0.04523   -0.16496
 26 Pd    0.00025    0.00096    0.34531
 27 O    -1.44854    0.01411   -0.73237
 28 O     1.44875    0.01405   -0.73199
 29 O    -0.00134    0.00859   -1.14776
 30 O    -0.00029   -0.00138    1.13910
 31 Pd    0.00580   -0.02613    0.26875
 32 Pd   -0.00389   -0.04408    0.34550
 33 O    -1.19058   -0.02441    0.06303
 34 O     1.19158   -0.02289    0.05620
 35 O    -0.00541    0.01661   -0.50184
 36 O     0.01976   -0.00760    0.32740
 37 Pd    0.00832   -0.11931   -0.02125
 38 Pd    0.00454   -0.00976    0.01335
 39 O    -0.00898    0.03488    0.02321
 40 O    -0.01950   -0.01014    0.02163
 41 O    -0.00793   -0.02106   -0.13740
 42 O    -0.00225   -0.00856    0.01082
 43 Pd   -0.00610    0.01199   -0.24851
 44 Pd    0.01685    0.17795   -0.95628
 45 O    -0.01273    0.18444    0.40218
 46 O     0.03552    0.20794    0.39298
 47 O     0.00230   -0.05435    0.22700
 48 O    -0.00062    0.01351    0.89747
 49 Pd    0.00043    0.03622   -0.16385
 50 Pd   -0.00035   -0.03983    0.34102
 51 O    -1.44978   -0.01471   -0.73392
 52 O     1.44989   -0.01462   -0.73372
 53 O    -0.00015    0.03089   -1.17545
 54 O     0.00126   -0.00095    1.09641
 55 Pd   -0.00381    0.01649    0.25205
 56 Pd   -0.00061   -0.05539    0.43244
 57 O    -1.20244    0.01486    0.07304
 58 O     1.20391    0.01310    0.07449
 59 O    -0.00852   -0.00597   -0.44322
 60 O    -0.00102    0.23080   -0.06292
 61 Pd    0.01045   -0.05518   -0.10869
 62 Pd   -0.00274   -0.00640    0.00227
 63 O     0.02012   -0.01059    0.00421
 64 O    -0.01749    0.00154    0.00737
 65 O     0.00220   -0.01818   -0.02208
 66 O    -0.00160    0.05308   -0.03088
 67 Pd    0.00006    0.06047   -0.13196
 68 Pd   -0.01171    0.10462    0.09075
 69 O    -0.01850   -0.30408    0.29839
 70 O     0.02741   -0.30253    0.29134
 71 O     0.00599    0.01029    0.03533
 72 N    -0.00819   -0.08862    0.01492
 73 N     0.05944    0.64452   -0.64352
 74 O     0.10143   -0.10942    0.33018
 75 H    -0.07060    0.27931    0.62088

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204566    1.495670   23.357927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217656    2.631014   23.615188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.131583    3.308242   24.817147    ( 0.0000,  0.0000,  0.0000)
  75 H      3.217402    4.204973   24.429562    ( 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  04:01:13  -3.96   +inf  -349.909701    2      1      
iter:   2  04:05:35  -4.79  -3.95  -349.916367    3      1      
iter:   3  04:10:01  -5.26  -3.16  -349.909419    2      1      
iter:   4  04:14:34  -5.80  -3.91  -349.909709    3      1      
iter:   5  04:19:05  -6.18  -4.32  -349.909628    2      1      
iter:   6  04:23:27  -6.01  -4.54  -349.909593    2      1      
iter:   7  04:27:53  -6.04  -4.67  -349.909595    2      1      
iter:   8  04:32:25  -6.53  -4.83  -349.909632    2      1      
iter:   9  04:36:56  -7.09  -4.58  -349.909486    2      1      
iter:  10  04:41:16  -7.40  -4.34  -349.909660    2      1      
iter:  11  04:45:42  -7.61  -4.67  -349.909600    2      1      

Converged after 11 iterations.

Dipole moment: (-55.267822, -37.055403, 0.500472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.063339
Potential:     -253.212847
External:        +0.000000
XC:            -164.600070
Entropy (-ST):   -2.118161
Local:          +21.899058
--------------------------
Free energy:   -350.968681
Extrapolated:  -349.909600

Fermi level: -6.44052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49000    0.13805
  0   343     -6.48797    0.13699
  0   344     -6.46974    0.12723
  0   345     -6.44448    0.11331

  1   342     -6.44913    0.23178
  1   343     -6.42924    0.20970
  1   344     -6.40655    0.18483
  1   345     -6.40064    0.17849



Forces in eV/Ang:
  0 O    -0.00005   -0.01685    0.90154
  1 Pd    0.00018    0.00732   -0.16209
  2 Pd    0.00017    0.03887    0.34566
  3 O    -1.44095    0.00008   -0.73155
  4 O     1.44101   -0.00006   -0.73149
  5 O    -0.00041   -0.03717   -1.20702
  6 O    -0.00048    0.00075    1.08472
  7 Pd   -0.00288    0.01281    0.27796
  8 Pd   -0.00159    0.09402    0.62822
  9 O    -1.17197    0.00622    0.07111
 10 O     1.17297    0.00678    0.07161
 11 O    -0.01062   -0.02150   -0.46220
 12 O     0.00120   -0.20044   -0.25247
 13 Pd   -0.01231    0.14081   -0.08185
 14 Pd   -0.00192   -0.01644    0.01557
 15 O    -0.04491    0.02086    0.00165
 16 O     0.04473    0.02711    0.00650
 17 O    -0.00374    0.13195   -0.81706
 18 O    -0.00198   -0.00428   -0.03653
 19 Pd    0.00798   -0.07889    0.02165
 20 Pd    0.00745   -0.74908    0.84384
 21 O     0.03989   -0.07781   -0.16910
 22 O    -0.04089   -0.10300   -0.19769
 23 O    -0.00663    0.03543    0.06495
 24 O     0.00025    0.00412    0.87787
 25 Pd    0.00046   -0.04501   -0.16472
 26 Pd    0.00025    0.00136    0.34572
 27 O    -1.44860    0.01428   -0.73232
 28 O     1.44882    0.01421   -0.73194
 29 O    -0.00137    0.00870   -1.14745
 30 O    -0.00029   -0.00085    1.13861
 31 Pd    0.00580   -0.02593    0.26842
 32 Pd   -0.00390   -0.04355    0.34524
 33 O    -1.19057   -0.02418    0.06303
 34 O     1.19157   -0.02266    0.05619
 35 O    -0.00541    0.01716   -0.50220
 36 O     0.01985   -0.00779    0.32768
 37 Pd    0.00843   -0.11878   -0.02198
 38 Pd    0.00455   -0.00939    0.01285
 39 O    -0.00893    0.03501    0.02300
 40 O    -0.01954   -0.00999    0.02146
 41 O    -0.00805   -0.02112   -0.14031
 42 O    -0.00215   -0.00851    0.01109
 43 Pd   -0.00585    0.01176   -0.24910
 44 Pd    0.01669    0.17771   -0.95369
 45 O    -0.01388    0.18355    0.40340
 46 O     0.03665    0.20676    0.39490
 47 O     0.00272   -0.05468    0.22816
 48 O    -0.00062    0.01344    0.89774
 49 Pd    0.00044    0.03654   -0.16349
 50 Pd   -0.00034   -0.03998    0.34158
 51 O    -1.44997   -0.01444   -0.73360
 52 O     1.45009   -0.01435   -0.73340
 53 O    -0.00017    0.03085   -1.17521
 54 O     0.00125   -0.00122    1.09531
 55 Pd   -0.00381    0.01682    0.25166
 56 Pd   -0.00062   -0.05569    0.43232
 57 O    -1.20253    0.01518    0.07300
 58 O     1.20400    0.01342    0.07443
 59 O    -0.00849   -0.00621   -0.44361
 60 O    -0.00097    0.23065   -0.06298
 61 Pd    0.01046   -0.05483   -0.10946
 62 Pd   -0.00277   -0.00652    0.00153
 63 O     0.02012   -0.01037    0.00418
 64 O    -0.01750    0.00175    0.00735
 65 O     0.00224   -0.01823   -0.02348
 66 O    -0.00175    0.05301   -0.03046
 67 Pd    0.00011    0.06077   -0.13194
 68 Pd   -0.01163    0.10473    0.09177
 69 O    -0.01801   -0.30358    0.29884
 70 O     0.02682   -0.30215    0.29201
 71 O     0.00606    0.01027    0.03569
 72 N    -0.00146   -0.07218    0.02218
 73 N     0.05910    0.54233   -0.69252
 74 O     0.08791   -0.08541    0.30590
 75 H    -0.06908    0.31824    0.65176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204314    1.496898   23.359377    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218177    2.630780   23.618478    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136117    3.308077   24.820386    ( 0.0000,  0.0000,  0.0000)
  75 H      3.216207    4.202477   24.427080    ( 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  05:30:30  -3.89   +inf  -349.960410    3      1      
iter:   2  05:35:01  -3.03  -2.66  -352.514352    4      1      
iter:   3  05:39:23  -3.37  -1.87  -349.945872    4      1      
iter:   4  05:43:47  -3.86  -2.71  -349.908170    4      1      
iter:   5  05:48:19  -4.69  -3.69  -349.906852    3      1      
iter:   6  05:52:49  -5.03  -3.79  -349.906102    3      1      
iter:   7  05:57:11  -5.64  -4.08  -349.906189    2      1      
iter:   8  06:01:38  -6.06  -4.28  -349.905989    2      1      
iter:   9  06:06:11  -6.33  -4.48  -349.905882    2      1      
iter:  10  06:10:45  -6.41  -4.47  -349.905962    2      1      
iter:  11  06:15:08  -6.75  -4.53  -349.905892    2      1      
iter:  12  06:19:33  -7.00  -4.63  -349.905856    2      1      
iter:  13  06:24:05  -7.22  -4.48  -349.905984    2      1      
iter:  14  06:28:22  -7.42  -4.48  -349.905918    2      1      

Converged after 14 iterations.

Dipole moment: (-55.268816, -37.057026, 0.501697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.182796
Potential:     -253.301555
External:        +0.000000
XC:            -164.626980
Entropy (-ST):   -2.118218
Local:          +21.898930
--------------------------
Free energy:   -350.965027
Extrapolated:  -349.905918

Fermi level: -6.43958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.48909    0.13807
  0   343     -6.48704    0.13699
  0   344     -6.46877    0.12721
  0   345     -6.44362    0.11335

  1   342     -6.44824    0.23184
  1   343     -6.42841    0.20982
  1   344     -6.40561    0.18483
  1   345     -6.39968    0.17846



Forces in eV/Ang:
  0 O    -0.00004   -0.01668    0.90150
  1 Pd    0.00018    0.00791   -0.16229
  2 Pd    0.00017    0.03918    0.34504
  3 O    -1.44083    0.00061   -0.73184
  4 O     1.44089    0.00047   -0.73177
  5 O    -0.00041   -0.03710   -1.20703
  6 O    -0.00046    0.00115    1.08402
  7 Pd   -0.00287    0.01351    0.27798
  8 Pd   -0.00159    0.09446    0.62762
  9 O    -1.17204    0.00690    0.07120
 10 O     1.17304    0.00746    0.07171
 11 O    -0.01061   -0.02106   -0.46194
 12 O     0.00115   -0.20016   -0.25162
 13 Pd   -0.01221    0.14160   -0.08113
 14 Pd   -0.00191   -0.01615    0.01644
 15 O    -0.04492    0.02141    0.00191
 16 O     0.04473    0.02766    0.00684
 17 O    -0.00379    0.13115   -0.81425
 18 O    -0.00197   -0.00415   -0.03584
 19 Pd    0.00795   -0.07869    0.02254
 20 Pd    0.00546   -0.74625    0.83779
 21 O     0.03870   -0.07651   -0.16780
 22 O    -0.03966   -0.10166   -0.19667
 23 O    -0.00676    0.03519    0.06522
 24 O     0.00025    0.00383    0.87767
 25 Pd    0.00047   -0.04522   -0.16482
 26 Pd    0.00025    0.00082    0.34500
 27 O    -1.44856    0.01405   -0.73243
 28 O     1.44877    0.01398   -0.73204
 29 O    -0.00138    0.00856   -1.14765
 30 O    -0.00029   -0.00156    1.13842
 31 Pd    0.00581   -0.02623    0.26837
 32 Pd   -0.00393   -0.04437    0.34509
 33 O    -1.19067   -0.02445    0.06308
 34 O     1.19166   -0.02294    0.05624
 35 O    -0.00540    0.01636   -0.50182
 36 O     0.01984   -0.00804    0.32762
 37 Pd    0.00861   -0.11838   -0.02124
 38 Pd    0.00456   -0.01003    0.01372
 39 O    -0.00894    0.03483    0.02346
 40 O    -0.01954   -0.01018    0.02192
 41 O    -0.00805   -0.02185   -0.13820
 42 O    -0.00215   -0.00866    0.01169
 43 Pd   -0.00614    0.01190   -0.24980
 44 Pd    0.01686    0.17846   -0.95082
 45 O    -0.01397    0.18409    0.40463
 46 O     0.03693    0.20716    0.39576
 47 O     0.00282   -0.05515    0.22904
 48 O    -0.00062    0.01357    0.89728
 49 Pd    0.00046    0.03611   -0.16382
 50 Pd   -0.00034   -0.03974    0.34063
 51 O    -1.44980   -0.01476   -0.73402
 52 O     1.44992   -0.01467   -0.73382
 53 O    -0.00019    0.03100   -1.17534
 54 O     0.00125   -0.00088    1.09583
 55 Pd   -0.00380    0.01645    0.25169
 56 Pd   -0.00063   -0.05542    0.43222
 57 O    -1.20254    0.01477    0.07309
 58 O     1.20401    0.01300    0.07450
 59 O    -0.00851   -0.00583   -0.44319
 60 O    -0.00095    0.23028   -0.06317
 61 Pd    0.01048   -0.05510   -0.10862
 62 Pd   -0.00276   -0.00622    0.00243
 63 O     0.01996   -0.01071    0.00453
 64 O    -0.01736    0.00142    0.00778
 65 O     0.00235   -0.01785   -0.02227
 66 O    -0.00175    0.05301   -0.02996
 67 Pd    0.00003    0.06054   -0.13077
 68 Pd   -0.01150    0.10515    0.09463
 69 O    -0.01798   -0.30414    0.29901
 70 O     0.02678   -0.30272    0.29216
 71 O     0.00609    0.01058    0.03658
 72 N     0.00610   -0.16337    0.01647
 73 N     0.07131    0.59634   -0.68033
 74 O     0.06291   -0.07825    0.26336
 75 H    -0.06489    0.35490    0.67842

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204117    1.495429   23.360636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218950    2.631794   23.622998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.140809    3.308241   24.823193    ( 0.0000,  0.0000,  0.0000)
  75 H      3.214850    4.200197   24.424311    ( 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  07:01:43  -3.81   +inf  -349.906166    3      1      
iter:   2  07:06:08  -4.23  -3.23  -349.946261    4      1      
iter:   3  07:10:31  -4.39  -2.77  -349.933154    3      1      
iter:   4  07:15:03  -4.62  -2.77  -349.905641    3      1      
iter:   5  07:19:37  -5.25  -3.25  -349.901692    3      1      
iter:   6  07:24:05  -5.94  -3.78  -349.901534    2      1      
iter:   7  07:28:29  -6.23  -4.17  -349.901495    2      1      
iter:   8  07:32:58  -6.05  -4.07  -349.901629    2      1      
iter:   9  07:37:31  -6.28  -4.30  -349.901337    2      1      
iter:  10  07:42:01  -6.18  -4.19  -349.901482    2      1      
iter:  11  07:46:23  -6.55  -4.61  -349.901430    2      1      
iter:  12  07:50:50  -6.49  -4.28  -349.901461    2      1      
iter:  13  07:55:21  -6.72  -4.40  -349.901434    2      1      
iter:  14  07:59:53  -6.85  -4.94  -349.901461    2      1      
iter:  15  08:04:16  -7.49  -4.78  -349.901364    2      1      

Converged after 15 iterations.

Dipole moment: (-55.269998, -37.057839, 0.503209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.910686
Potential:     -253.077932
External:        +0.000000
XC:            -164.571188
Entropy (-ST):   -2.118551
Local:          +21.896346
--------------------------
Free energy:   -350.960639
Extrapolated:  -349.901364

Fermi level: -6.43761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.48712    0.13807
  0   343     -6.48509    0.13701
  0   344     -6.46644    0.12702
  0   345     -6.44146    0.11325

  1   342     -6.44612    0.23168
  1   343     -6.42625    0.20962
  1   344     -6.40378    0.18499
  1   345     -6.39787    0.17864



Forces in eV/Ang:
  0 O    -0.00004   -0.01676    0.90128
  1 Pd    0.00018    0.00757   -0.16183
  2 Pd    0.00016    0.03907    0.34585
  3 O    -1.44044    0.00033   -0.73189
  4 O     1.44050    0.00018   -0.73182
  5 O    -0.00041   -0.03712   -1.20738
  6 O    -0.00046    0.00094    1.08827
  7 Pd   -0.00286    0.01315    0.27930
  8 Pd   -0.00158    0.09424    0.62883
  9 O    -1.17192    0.00653    0.07129
 10 O     1.17291    0.00709    0.07179
 11 O    -0.01062   -0.02131   -0.46204
 12 O     0.00116   -0.20022   -0.25149
 13 Pd   -0.01213    0.14205   -0.08122
 14 Pd   -0.00194   -0.01625    0.01610
 15 O    -0.04496    0.02110    0.00188
 16 O     0.04476    0.02738    0.00670
 17 O    -0.00403    0.12950   -0.81670
 18 O    -0.00195   -0.00425   -0.03739
 19 Pd    0.00798   -0.07880    0.02172
 20 Pd    0.00298   -0.73264    0.86554
 21 O     0.03890   -0.07643   -0.16921
 22 O    -0.03991   -0.10180   -0.19845
 23 O    -0.00670    0.03560    0.06594
 24 O     0.00025    0.00399    0.87756
 25 Pd    0.00046   -0.04505   -0.16443
 26 Pd    0.00026    0.00113    0.34593
 27 O    -1.44813    0.01423   -0.73255
 28 O     1.44835    0.01416   -0.73216
 29 O    -0.00141    0.00865   -1.14793
 30 O    -0.00029   -0.00114    1.14223
 31 Pd    0.00582   -0.02601    0.26972
 32 Pd   -0.00394   -0.04386    0.34626
 33 O    -1.19057   -0.02425    0.06320
 34 O     1.19156   -0.02275    0.05638
 35 O    -0.00540    0.01689   -0.50185
 36 O     0.01991   -0.00753    0.32767
 37 Pd    0.00878   -0.11832   -0.02177
 38 Pd    0.00455   -0.00963    0.01327
 39 O    -0.00915    0.03503    0.02333
 40 O    -0.01936   -0.01002    0.02183
 41 O    -0.00791   -0.02114   -0.13876
 42 O    -0.00222   -0.00860    0.01052
 43 Pd   -0.00619    0.01107   -0.25014
 44 Pd    0.01687    0.17719   -0.95623
 45 O    -0.01583    0.18266    0.40534
 46 O     0.03903    0.20552    0.39676
 47 O     0.00307   -0.05499    0.22816
 48 O    -0.00062    0.01348    0.89726
 49 Pd    0.00047    0.03629   -0.16329
 50 Pd   -0.00034   -0.03994    0.34163
 51 O    -1.44945   -0.01464   -0.73397
 52 O     1.44958   -0.01454   -0.73377
 53 O    -0.00020    0.03093   -1.17560
 54 O     0.00125   -0.00111    1.09936
 55 Pd   -0.00380    0.01660    0.25313
 56 Pd   -0.00064   -0.05577    0.43352
 57 O    -1.20248    0.01495    0.07312
 58 O     1.20395    0.01318    0.07454
 59 O    -0.00853   -0.00613   -0.44319
 60 O    -0.00097    0.22962   -0.06328
 61 Pd    0.01044   -0.05493   -0.10893
 62 Pd   -0.00272   -0.00656    0.00209
 63 O     0.02009   -0.01055    0.00436
 64 O    -0.01747    0.00158    0.00744
 65 O     0.00212   -0.01831   -0.02212
 66 O    -0.00154    0.05301   -0.03116
 67 Pd    0.00002    0.06092   -0.13262
 68 Pd   -0.01134    0.10479    0.08995
 69 O    -0.01864   -0.30424    0.29777
 70 O     0.02738   -0.30277    0.29104
 71 O     0.00610    0.01022    0.03538
 72 N     0.02067    0.13110    0.06863
 73 N     0.05450    0.27766   -0.76823
 74 O     0.04158   -0.07760    0.26642
 75 H    -0.05832    0.40529    0.70642

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204157    1.497160   23.362540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219547    2.628440   23.626002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.145356    3.308583   24.826294    ( 0.0000,  0.0000,  0.0000)
  75 H      3.213389    4.199128   24.422270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:24:46  -3.75   +inf  -349.933487    3      1      
iter:   2  08:29:18  -3.62  -2.83  -350.028695    4      1      
iter:   3  08:33:44  -3.88  -2.48  -349.998388    4      1      
iter:   4  08:38:08  -4.15  -2.55  -349.914313    3      1      
iter:   5  08:42:38  -4.91  -2.93  -349.897387    3      1      
iter:   6  08:47:12  -5.49  -3.92  -349.896781    3      1      
iter:   7  08:51:41  -5.81  -3.91  -349.896989    2      1      
iter:   8  08:56:04  -6.06  -3.93  -349.896705    2      1      
iter:   9  09:00:29  -5.86  -4.26  -349.896515    2      1      
iter:  10  09:05:01  -6.04  -4.22  -349.896899    3      1      
iter:  11  09:09:30  -6.37  -4.16  -349.896652    3      1      
iter:  12  09:13:53  -6.46  -4.22  -349.896554    2      1      
iter:  13  09:18:20  -6.51  -4.21  -349.896711    2      1      
iter:  14  09:22:53  -6.58  -4.40  -349.896629    2      1      
iter:  15  09:27:25  -6.62  -4.80  -349.896619    2      1      
iter:  16  09:31:48  -6.86  -4.82  -349.896723    2      1      
iter:  17  09:36:13  -7.41  -4.66  -349.896618    2      1      

Converged after 17 iterations.

Dipole moment: (-55.271141, -37.063764, 0.508236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.392011
Potential:     -253.465165
External:        +0.000000
XC:            -164.662333
Entropy (-ST):   -2.118553
Local:          +21.898145
--------------------------
Free energy:   -350.955894
Extrapolated:  -349.896618

Fermi level: -6.43380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.48339    0.13811
  0   343     -6.48132    0.13703
  0   344     -6.46309    0.12727
  0   345     -6.43792    0.11340

  1   342     -6.44234    0.23170
  1   343     -6.42246    0.20964
  1   344     -6.39991    0.18493
  1   345     -6.39411    0.17870



Forces in eV/Ang:
  0 O    -0.00004   -0.01677    0.90139
  1 Pd    0.00018    0.00727   -0.16123
  2 Pd    0.00016    0.03905    0.34593
  3 O    -1.44083    0.00026   -0.73161
  4 O     1.44089    0.00012   -0.73155
  5 O    -0.00042   -0.03707   -1.20623
  6 O    -0.00045    0.00095    1.08672
  7 Pd   -0.00285    0.01307    0.27860
  8 Pd   -0.00159    0.09413    0.62779
  9 O    -1.17210    0.00642    0.07133
 10 O     1.17309    0.00698    0.07183
 11 O    -0.01060   -0.02131   -0.46239
 12 O     0.00119   -0.20040   -0.25064
 13 Pd   -0.01199    0.14123   -0.08343
 14 Pd   -0.00194   -0.01633    0.01466
 15 O    -0.04481    0.02109    0.00156
 16 O     0.04459    0.02738    0.00651
 17 O    -0.00428    0.12935   -0.81323
 18 O    -0.00199   -0.00399   -0.03662
 19 Pd    0.00789   -0.07964    0.02093
 20 Pd    0.00157   -0.74084    0.82647
 21 O     0.03730   -0.07466   -0.16468
 22 O    -0.03811   -0.09975   -0.19371
 23 O    -0.00680    0.03485    0.06677
 24 O     0.00025    0.00402    0.87766
 25 Pd    0.00047   -0.04477   -0.16385
 26 Pd    0.00026    0.00123    0.34605
 27 O    -1.44851    0.01428   -0.73228
 28 O     1.44872    0.01421   -0.73190
 29 O    -0.00143    0.00856   -1.14743
 30 O    -0.00030   -0.00107    1.14037
 31 Pd    0.00582   -0.02594    0.26898
 32 Pd   -0.00397   -0.04362    0.34612
 33 O    -1.19070   -0.02416    0.06329
 34 O     1.19168   -0.02266    0.05646
 35 O    -0.00540    0.01696   -0.50226
 36 O     0.01999   -0.00746    0.32699
 37 Pd    0.00893   -0.11689   -0.02430
 38 Pd    0.00459   -0.00943    0.01203
 39 O    -0.00894    0.03503    0.02274
 40 O    -0.01957   -0.01000    0.02139
 41 O    -0.00815   -0.02163   -0.14307
 42 O    -0.00216   -0.00866    0.01063
 43 Pd   -0.00651    0.01230   -0.25408
 44 Pd    0.01699    0.18071   -0.95088
 45 O    -0.01657    0.18325    0.40973
 46 O     0.03993    0.20603    0.40081
 47 O     0.00314   -0.05578    0.23067
 48 O    -0.00062    0.01348    0.89737
 49 Pd    0.00048    0.03630   -0.16268
 50 Pd   -0.00034   -0.04002    0.34174
 51 O    -1.44990   -0.01463   -0.73361
 52 O     1.45002   -0.01454   -0.73341
 53 O    -0.00022    0.03100   -1.17509
 54 O     0.00125   -0.00119    1.09745
 55 Pd   -0.00379    0.01661    0.25235
 56 Pd   -0.00065   -0.05591    0.43343
 57 O    -1.20259    0.01496    0.07316
 58 O     1.20406    0.01319    0.07456
 59 O    -0.00848   -0.00620   -0.44367
 60 O    -0.00093    0.22948   -0.06383
 61 Pd    0.01045   -0.05515   -0.11081
 62 Pd   -0.00279   -0.00669    0.00090
 63 O     0.01980   -0.01053    0.00410
 64 O    -0.01721    0.00160    0.00730
 65 O     0.00220   -0.01794   -0.02489
 66 O    -0.00177    0.05286   -0.03081
 67 Pd   -0.00008    0.06126   -0.13193
 68 Pd   -0.01120    0.10466    0.09338
 69 O    -0.01798   -0.30354    0.29904
 70 O     0.02670   -0.30204    0.29235
 71 O     0.00616    0.01087    0.03721
 72 N     0.01890   -0.31957   -0.01741
 73 N     0.05850    0.69163   -0.64204
 74 O     0.04258   -0.04768    0.20735
 75 H    -0.05446    0.39783    0.72106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204257    1.493053   23.363356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220093    2.628420   23.630993    ( 0.0000,  0.0000,  0.0000)
  74 O      3.150066    3.309706   24.828637    ( 0.0000,  0.0000,  0.0000)
  75 H      3.211812    4.198198   24.419855    ( 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  09:46:24  -3.69   +inf  -349.904943    3      1      
iter:   2  09:50:57  -4.08  -3.21  -349.987460    3      1      
iter:   3  09:55:20  -4.08  -2.54  -349.958520    2      1      
iter:   4  09:59:44  -4.46  -2.63  -349.893992    3      1      
iter:   5  10:04:17  -5.13  -3.55  -349.892134    3      1      
iter:   6  10:08:49  -5.74  -3.60  -349.892205    3      1      
iter:   7  10:13:15  -6.00  -3.93  -349.892100    2      1      
iter:   8  10:17:39  -5.85  -3.82  -349.892193    2      1      
iter:   9  10:22:08  -5.78  -4.21  -349.891928    2      1      
iter:  10  10:26:41  -6.04  -4.13  -349.891955    2      1      
iter:  11  10:31:09  -6.14  -4.36  -349.891964    2      1      
iter:  12  10:35:30  -6.04  -4.41  -349.891829    3      1      
iter:  13  10:40:01  -6.52  -4.16  -349.891844    3      1      
iter:  14  10:44:34  -6.89  -4.51  -349.891919    2      1      
iter:  15  10:48:50  -7.43  -4.76  -349.891868    2      1      

Converged after 15 iterations.

Dipole moment: (-55.272296, -37.065138, 0.510679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.849285
Potential:     -253.025106
External:        +0.000000
XC:            -164.550967
Entropy (-ST):   -2.118758
Local:          +21.894299
--------------------------
Free energy:   -350.951247
Extrapolated:  -349.891868

Fermi level: -6.43164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.48120    0.13809
  0   343     -6.47915    0.13702
  0   344     -6.46059    0.12708
  0   345     -6.43571    0.11337

  1   342     -6.44030    0.23183
  1   343     -6.42049    0.20984
  1   344     -6.39775    0.18492
  1   345     -6.39182    0.17855



Forces in eV/Ang:
  0 O    -0.00004   -0.01675    0.90115
  1 Pd    0.00018    0.00757   -0.16194
  2 Pd    0.00015    0.03909    0.34546
  3 O    -1.44061    0.00044   -0.73188
  4 O     1.44067    0.00030   -0.73181
  5 O    -0.00041   -0.03709   -1.20690
  6 O    -0.00044    0.00099    1.08572
  7 Pd   -0.00284    0.01330    0.27842
  8 Pd   -0.00158    0.09420    0.62755
  9 O    -1.17201    0.00664    0.07115
 10 O     1.17299    0.00721    0.07164
 11 O    -0.01061   -0.02126   -0.46207
 12 O     0.00114   -0.20034   -0.25032
 13 Pd   -0.01192    0.14207   -0.08231
 14 Pd   -0.00194   -0.01624    0.01601
 15 O    -0.04492    0.02123    0.00179
 16 O     0.04469    0.02754    0.00672
 17 O    -0.00430    0.12846   -0.81350
 18 O    -0.00195   -0.00417   -0.03706
 19 Pd    0.00791   -0.07927    0.02101
 20 Pd   -0.00074   -0.72388    0.86153
 21 O     0.03923   -0.07571   -0.16804
 22 O    -0.04008   -0.10063   -0.19729
 23 O    -0.00651    0.03573    0.06833
 24 O     0.00025    0.00393    0.87736
 25 Pd    0.00047   -0.04501   -0.16457
 26 Pd    0.00026    0.00102    0.34554
 27 O    -1.44831    0.01414   -0.73252
 28 O     1.44852    0.01407   -0.73213
 29 O    -0.00144    0.00859   -1.14786
 30 O    -0.00029   -0.00129    1.13988
 31 Pd    0.00583   -0.02615    0.26884
 32 Pd   -0.00399   -0.04374    0.34576
 33 O    -1.19064   -0.02432    0.06309
 34 O     1.19162   -0.02282    0.05626
 35 O    -0.00539    0.01668   -0.50180
 36 O     0.01994   -0.00667    0.32682
 37 Pd    0.00904   -0.11745   -0.02332
 38 Pd    0.00458   -0.00966    0.01324
 39 O    -0.00906    0.03498    0.02332
 40 O    -0.01948   -0.01008    0.02185
 41 O    -0.00802   -0.02141   -0.14001
 42 O    -0.00221   -0.00870    0.01085
 43 Pd   -0.00639    0.01101   -0.25192
 44 Pd    0.01704    0.17918   -0.95719
 45 O    -0.01802    0.18204    0.41134
 46 O     0.04150    0.20438    0.40329
 47 O     0.00346   -0.05553    0.22941
 48 O    -0.00062    0.01353    0.89704
 49 Pd    0.00049    0.03624   -0.16340
 50 Pd   -0.00034   -0.03984    0.34122
 51 O    -1.44960   -0.01467   -0.73399
 52 O     1.44973   -0.01457   -0.73379
 53 O    -0.00023    0.03097   -1.17543
 54 O     0.00125   -0.00101    1.09718
 55 Pd   -0.00379    0.01658    0.25218
 56 Pd   -0.00065   -0.05580    0.43298
 57 O    -1.20254    0.01491    0.07297
 58 O     1.20401    0.01313    0.07437
 59 O    -0.00854   -0.00598   -0.44314
 60 O    -0.00092    0.22882   -0.06422
 61 Pd    0.01044   -0.05534   -0.10985
 62 Pd   -0.00273   -0.00651    0.00197
 63 O     0.02001   -0.01062    0.00416
 64 O    -0.01742    0.00151    0.00734
 65 O     0.00221   -0.01834   -0.02214
 66 O    -0.00155    0.05305   -0.03093
 67 Pd   -0.00009    0.06112   -0.13249
 68 Pd   -0.01098    0.10416    0.08973
 69 O    -0.01864   -0.30455    0.29799
 70 O     0.02728   -0.30313    0.29144
 71 O     0.00617    0.01030    0.03596
 72 N     0.03765    0.17776    0.11064
 73 N     0.05154    0.21423   -0.81135
 74 O     0.04682   -0.07604    0.23111
 75 H    -0.05000    0.43220    0.72981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204606    1.491941   23.365194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220619    2.624534   23.634320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.154964    3.310803   24.831208    ( 0.0000,  0.0000,  0.0000)
  75 H      3.210105    4.198062   24.417841    ( 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  11:05:59  -3.86   +inf  -349.891434    3      1      
iter:   2  11:10:28  -4.42  -3.41  -349.895259    3      1      
iter:   3  11:14:52  -4.65  -3.04  -349.908647    3      1      
iter:   4  11:19:19  -4.89  -2.90  -349.890931    3      1      
iter:   5  11:23:52  -5.41  -3.30  -349.887593    3      1      
iter:   6  11:28:23  -6.00  -4.17  -349.887357    2      1      
iter:   7  11:32:47  -6.28  -4.23  -349.887474    2      1      
iter:   8  11:37:12  -6.24  -4.18  -349.887303    2      1      
iter:   9  11:41:44  -6.18  -4.57  -349.887331    2      1      
iter:  10  11:46:17  -6.50  -4.68  -349.887342    2      1      
iter:  11  11:50:42  -6.76  -4.68  -349.887385    2      1      
iter:  12  11:55:07  -6.96  -4.74  -349.887323    2      1      
iter:  13  11:59:37  -7.24  -4.76  -349.887384    2      1      
iter:  14  12:04:09  -7.70  -4.85  -349.887301    2      1      

Converged after 14 iterations.

Dipole moment: (-55.273572, -37.071251, 0.514675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +47.048738
Potential:     -253.193705
External:        +0.000000
XC:            -164.579629
Entropy (-ST):   -2.118968
Local:          +21.896779
--------------------------
Free energy:   -350.946785
Extrapolated:  -349.887301

Fermi level: -6.42788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.47748    0.13811
  0   343     -6.47539    0.13702
  0   344     -6.45685    0.12709
  0   345     -6.43192    0.11335

  1   342     -6.43653    0.23182
  1   343     -6.41669    0.20980
  1   344     -6.39416    0.18511
  1   345     -6.38822    0.17872



Forces in eV/Ang:
  0 O    -0.00004   -0.01679    0.90098
  1 Pd    0.00018    0.00710   -0.16119
  2 Pd    0.00015    0.03903    0.34548
  3 O    -1.44042    0.00021   -0.73198
  4 O     1.44048    0.00007   -0.73191
  5 O    -0.00042   -0.03708   -1.20660
  6 O    -0.00043    0.00091    1.08974
  7 Pd   -0.00283    0.01307    0.27970
  8 Pd   -0.00158    0.09405    0.62816
  9 O    -1.17194    0.00641    0.07156
 10 O     1.17291    0.00698    0.07205
 11 O    -0.01062   -0.02133   -0.46218
 12 O     0.00116   -0.20053   -0.24845
 13 Pd   -0.01183    0.14083   -0.08233
 14 Pd   -0.00193   -0.01618    0.01693
 15 O    -0.04472    0.02107    0.00217
 16 O     0.04451    0.02737    0.00706
 17 O    -0.00466    0.12867   -0.80760
 18 O    -0.00193   -0.00401   -0.03683
 19 Pd    0.00786   -0.07966    0.02044
 20 Pd   -0.00202   -0.73171    0.83262
 21 O     0.03710   -0.07391   -0.16535
 22 O    -0.03772   -0.09842   -0.19442
 23 O    -0.00652    0.03519    0.06772
 24 O     0.00025    0.00402    0.87726
 25 Pd    0.00047   -0.04460   -0.16382
 26 Pd    0.00026    0.00129    0.34566
 27 O    -1.44811    0.01431   -0.73266
 28 O     1.44833    0.01424   -0.73227
 29 O    -0.00148    0.00849   -1.14830
 30 O    -0.00030   -0.00100    1.14339
 31 Pd    0.00583   -0.02596    0.27014
 32 Pd   -0.00400   -0.04324    0.34720
 33 O    -1.19058   -0.02414    0.06351
 34 O     1.19155   -0.02265    0.05667
 35 O    -0.00539    0.01699   -0.50183
 36 O     0.02005   -0.00601    0.32683
 37 Pd    0.00922   -0.11599   -0.02348
 38 Pd    0.00457   -0.00949    0.01428
 39 O    -0.00882    0.03505    0.02379
 40 O    -0.01974   -0.01000    0.02229
 41 O    -0.00768   -0.02157   -0.13802
 42 O    -0.00227   -0.00866    0.01047
 43 Pd   -0.00673    0.01166   -0.25497
 44 Pd    0.01715    0.18187   -0.95413
 45 O    -0.01954    0.18249    0.41553
 46 O     0.04314    0.20466    0.40727
 47 O     0.00358   -0.05623    0.23095
 48 O    -0.00062    0.01346    0.89697
 49 Pd    0.00050    0.03633   -0.16258
 50 Pd   -0.00034   -0.04005    0.34134
 51 O    -1.44949   -0.01461   -0.73396
 52 O     1.44962   -0.01451   -0.73376
 53 O    -0.00024    0.03104   -1.17599
 54 O     0.00125   -0.00122    1.10044
 55 Pd   -0.00379    0.01660    0.25342
 56 Pd   -0.00066   -0.05607    0.43441
 57 O    -1.20240    0.01498    0.07328
 58 O     1.20388    0.01321    0.07468
 59 O    -0.00856   -0.00621   -0.44316
 60 O    -0.00093    0.22852   -0.06407
 61 Pd    0.01043   -0.05572   -0.10910
 62 Pd   -0.00269   -0.00670    0.00308
 63 O     0.01972   -0.01055    0.00452
 64 O    -0.01713    0.00159    0.00761
 65 O     0.00176   -0.01811   -0.02099
 66 O    -0.00135    0.05284   -0.03123
 67 Pd   -0.00014    0.06143   -0.13206
 68 Pd   -0.01074    0.10397    0.09192
 69 O    -0.01931   -0.30454    0.29773
 70 O     0.02792   -0.30307    0.29123
 71 O     0.00622    0.01076    0.03710
 72 N     0.03710   -0.04802    0.08763
 73 N     0.05281    0.43096   -0.76835
 74 O     0.04734   -0.06745    0.17888
 75 H    -0.04632    0.41789    0.73218

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205087    1.488435   23.367017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221105    2.621024   23.637914    ( 0.0000,  0.0000,  0.0000)
  74 O      3.160008    3.312299   24.833085    ( 0.0000,  0.0000,  0.0000)
  75 H      3.208233    4.198203   24.415656    ( 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  12:32:46  -3.71   +inf  -350.076373    3      1      
iter:   2  12:37:15  -2.52  -2.40  -358.411028    4      1      
iter:   3  12:41:37  -2.96  -1.63  -349.979485    4      1      
iter:   4  12:46:03  -3.40  -2.56  -349.892076    4      1      
iter:   5  12:50:35  -4.23  -3.24  -349.884076    3      1      
iter:   6  12:55:07  -4.86  -3.57  -349.883684    3      1      
iter:   7  12:59:27  -5.09  -3.51  -349.882487    2      1      
iter:   8  13:03:55  -5.62  -4.02  -349.882634    2      1      
iter:   9  13:08:28  -6.10  -4.04  -349.882493    2      1      
iter:  10  13:13:00  -6.26  -4.10  -349.882402    2      1      
iter:  11  13:17:24  -6.27  -4.23  -349.882463    3      1      
iter:  12  13:21:49  -6.63  -3.99  -349.882244    2      1      
iter:  13  13:26:22  -6.73  -4.03  -349.882407    2      1      
iter:  14  13:30:55  -6.90  -4.38  -349.882310    2      1      
iter:  15  13:35:21  -7.03  -4.72  -349.882290    2      1      
iter:  16  13:39:45  -7.38  -4.91  -349.882302    2      1      
iter:  17  13:44:15  -7.61  -4.88  -349.882300    2      1      

Converged after 17 iterations.

Dipole moment: (-55.274848, -37.076451, 0.519042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.868930
Potential:     -253.047714
External:        +0.000000
XC:            -164.540082
Entropy (-ST):   -2.119090
Local:          +21.896111
--------------------------
Free energy:   -350.941845
Extrapolated:  -349.882300

Fermi level: -6.42498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.47462    0.13813
  0   343     -6.47252    0.13703
  0   344     -6.45430    0.12728
  0   345     -6.42929    0.11351

  1   342     -6.43368    0.23188
  1   343     -6.41385    0.20986
  1   344     -6.39108    0.18491
  1   345     -6.38522    0.17861



Forces in eV/Ang:
  0 O    -0.00003   -0.01673    0.89900
  1 Pd    0.00018    0.00718   -0.16142
  2 Pd    0.00014    0.03906    0.34506
  3 O    -1.43988    0.00033   -0.73204
  4 O     1.43994    0.00019   -0.73197
  5 O    -0.00042   -0.03706   -1.20567
  6 O    -0.00043    0.00099    1.08606
  7 Pd   -0.00282    0.01323    0.27739
  8 Pd   -0.00158    0.09403    0.62618
  9 O    -1.17192    0.00649    0.07132
 10 O     1.17289    0.00706    0.07181
 11 O    -0.01060   -0.02127   -0.46214
 12 O     0.00117   -0.20069   -0.24927
 13 Pd   -0.01167    0.14020   -0.08469
 14 Pd   -0.00192   -0.01612    0.01512
 15 O    -0.04483    0.02112    0.00193
 16 O     0.04458    0.02745    0.00707
 17 O    -0.00479    0.12925   -0.80637
 18 O    -0.00199   -0.00370   -0.03601
 19 Pd    0.00771   -0.08017    0.01915
 20 Pd   -0.00386   -0.73078    0.82753
 21 O     0.03877   -0.07430   -0.16266
 22 O    -0.03926   -0.09841   -0.19130
 23 O    -0.00637    0.03546    0.07034
 24 O     0.00025    0.00391    0.87527
 25 Pd    0.00048   -0.04463   -0.16404
 26 Pd    0.00026    0.00114    0.34526
 27 O    -1.44756    0.01422   -0.73272
 28 O     1.44778    0.01414   -0.73233
 29 O    -0.00148    0.00847   -1.14750
 30 O    -0.00030   -0.00113    1.13990
 31 Pd    0.00583   -0.02611    0.26782
 32 Pd   -0.00403   -0.04312    0.34585
 33 O    -1.19053   -0.02421    0.06326
 34 O     1.19149   -0.02273    0.05641
 35 O    -0.00539    0.01681   -0.50190
 36 O     0.02004   -0.00601    0.32524
 37 Pd    0.00932   -0.11576   -0.02633
 38 Pd    0.00463   -0.00951    0.01265
 39 O    -0.00876    0.03494    0.02290
 40 O    -0.01981   -0.01010    0.02178
 41 O    -0.00840   -0.02223   -0.14536
 42 O    -0.00214   -0.00892    0.01143
 43 Pd   -0.00669    0.01201   -0.25636
 44 Pd    0.01713    0.18424   -0.95587
 45 O    -0.01875    0.18209    0.41824
 46 O     0.04239    0.20395    0.41083
 47 O     0.00383   -0.05643    0.23209
 48 O    -0.00062    0.01348    0.89499
 49 Pd    0.00052    0.03630   -0.16283
 50 Pd   -0.00033   -0.03993    0.34090
 51 O    -1.44894   -0.01462   -0.73403
 52 O     1.44908   -0.01453   -0.73383
 53 O    -0.00028    0.03097   -1.17503
 54 O     0.00124   -0.00116    1.09718
 55 Pd   -0.00378    0.01657    0.25122
 56 Pd   -0.00067   -0.05599    0.43283
 57 O    -1.20239    0.01498    0.07307
 58 O     1.20386    0.01319    0.07444
 59 O    -0.00850   -0.00609   -0.44337
 60 O    -0.00086    0.22908   -0.06527
 61 Pd    0.01044   -0.05607   -0.11183
 62 Pd   -0.00278   -0.00663    0.00150
 63 O     0.01968   -0.01056    0.00436
 64 O    -0.01713    0.00157    0.00775
 65 O     0.00249   -0.01781   -0.02493
 66 O    -0.00174    0.05284   -0.03041
 67 Pd   -0.00020    0.06145   -0.13253
 68 Pd   -0.01047    0.10324    0.09154
 69 O    -0.01826   -0.30421    0.30138
 70 O     0.02680   -0.30290    0.29509
 71 O     0.00631    0.01065    0.03801
 72 N     0.03637    0.01823    0.08645
 73 N     0.03064    0.37148   -0.78481
 74 O     0.03404   -0.09833    0.16607
 75 H    -0.04026    0.41301    0.72718

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 OH               
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.205618    1.484761   23.368716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221351    2.616765   23.641273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164953    3.313639   24.834773    ( 0.0000,  0.0000,  0.0000)
  75 H      3.206275    4.198614   24.413539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:25  -3.80   +inf  -349.887592    3      1      
iter:   2  13:58:55  -3.63  -2.98  -350.580155    3      1      
iter:   3  14:03:18  -3.97  -2.13  -349.878523    3      1      
iter:   4  14:07:45  -4.65  -3.41  -349.877681    3      1      
iter:   5  14:12:18  -5.23  -4.05  -349.877103    2      1      
iter:   6  14:16:51  -5.65  -4.18  -349.877138    2      1      
iter:   7  14:21:14  -5.99  -4.31  -349.877070    2      1      
iter:   8  14:25:36  -6.22  -4.45  -349.877016    2      1      
iter:   9  14:30:08  -6.62  -4.37  -349.877026    2      1      
iter:  10  14:34:25  -7.17  -4.73  -349.877050    2      1      
iter:  11  14:39:00  -7.12  -4.51  -349.877027    2      1      
iter:  12  14:43:24  -7.17  -4.94  -349.877054    2      1      
iter:  13  14:47:46  -7.63  -4.99  -349.876980    2      1      

Converged after 13 iterations.

Dipole moment: (-55.276068, -37.082357, 0.522498) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.848119
Potential:     -253.040993
External:        +0.000000
XC:            -164.520222
Entropy (-ST):   -2.119341
Local:          +21.895786
--------------------------
Free energy:   -350.936650
Extrapolated:  -349.876980

Fermi level: -6.42138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.47106    0.13816
  0   343     -6.46894    0.13705
  0   344     -6.45053    0.12720
  0   345     -6.42560    0.11345

  1   342     -6.43004    0.23184
  1   343     -6.41021    0.20983
  1   344     -6.38766    0.18511
  1   345     -6.38179    0.17880



Forces in eV/Ang:
  0 O    -0.00003   -0.01671    0.90034
  1 Pd    0.00018    0.00739   -0.16060
  2 Pd    0.00014    0.03914    0.34540
  3 O    -1.44027    0.00055   -0.73195
  4 O     1.44033    0.00041   -0.73188
  5 O    -0.00042   -0.03704   -1.20582
  6 O    -0.00041    0.00105    1.08908
  7 Pd   -0.00281    0.01349    0.28012
  8 Pd   -0.00158    0.09409    0.62778
  9 O    -1.17211    0.00672    0.07198
 10 O     1.17307    0.00729    0.07247
 11 O    -0.01060   -0.02115   -0.46131
 12 O     0.00113   -0.20087   -0.24610
 13 Pd   -0.01158    0.14002   -0.08302
 14 Pd   -0.00190   -0.01590    0.01693
 15 O    -0.04472    0.02136    0.00275
 16 O     0.04449    0.02767    0.00768
 17 O    -0.00511    0.13007   -0.80126
 18 O    -0.00193   -0.00385   -0.03590
 19 Pd    0.00763   -0.08005    0.01837
 20 Pd   -0.00531   -0.73254    0.81332
 21 O     0.03872   -0.07414   -0.16432
 22 O    -0.03904   -0.09778   -0.19277
 23 O    -0.00603    0.03544    0.07090
 24 O     0.00025    0.00376    0.87642
 25 Pd    0.00049   -0.04471   -0.16316
 26 Pd    0.00026    0.00087    0.34549
 27 O    -1.44800    0.01408   -0.73255
 28 O     1.44822    0.01400   -0.73216
 29 O    -0.00153    0.00832   -1.14796
 30 O    -0.00030   -0.00144    1.14332
 31 Pd    0.00584   -0.02625    0.27056
 32 Pd   -0.00405   -0.04312    0.34815
 33 O    -1.19078   -0.02434    0.06395
 34 O     1.19174   -0.02286    0.05711
 35 O    -0.00538    0.01652   -0.50079
 36 O     0.02013   -0.00413    0.32596
 37 Pd    0.00948   -0.11557   -0.02501
 38 Pd    0.00461   -0.00969    0.01437
 39 O    -0.00859    0.03484    0.02441
 40 O    -0.02000   -0.01021    0.02290
 41 O    -0.00765   -0.02197   -0.13865
 42 O    -0.00223   -0.00882    0.01129
 43 Pd   -0.00681    0.01191   -0.25737
 44 Pd    0.01723    0.18522   -0.95601
 45 O    -0.02121    0.18243    0.42335
 46 O     0.04484    0.20396    0.41629
 47 O     0.00413   -0.05669    0.23257
 48 O    -0.00062    0.01360    0.89609
 49 Pd    0.00053    0.03622   -0.16208
 50 Pd   -0.00033   -0.03976    0.34103
 51 O    -1.44928   -0.01471   -0.73406
 52 O     1.44942   -0.01462   -0.73387
 53 O    -0.00028    0.03105   -1.17559
 54 O     0.00124   -0.00092    1.10073
 55 Pd   -0.00377    0.01642    0.25406
 56 Pd   -0.00067   -0.05583    0.43491
 57 O    -1.20253    0.01488    0.07366
 58 O     1.20400    0.01309    0.07503
 59 O    -0.00855   -0.00591   -0.44209
 60 O    -0.00092    0.22797   -0.06458
 61 Pd    0.01043   -0.05683   -0.10960
 62 Pd   -0.00272   -0.00657    0.00309
 63 O     0.01957   -0.01077    0.00506
 64 O    -0.01701    0.00139    0.00817
 65 O     0.00181   -0.01811   -0.02011
 66 O    -0.00147    0.05289   -0.03061
 67 Pd   -0.00021    0.06143   -0.13203
 68 Pd   -0.01012    0.10276    0.09147
 69 O    -0.01921   -0.30465    0.29866
 70 O     0.02765   -0.30332    0.29258
 71 O     0.00631    0.01081    0.03808
 72 N     0.03170    0.02168    0.11447
 73 N     0.02989    0.42046   -0.79768
 74 O     0.02057   -0.12804    0.13683
 75 H    -0.03639    0.39092    0.72271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206150    1.480881   23.370762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221599    2.612364   23.644475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169782    3.314799   24.836072    ( 0.0000,  0.0000,  0.0000)
  75 H      3.204211    4.198964   24.411296    ( 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  15:16:13  -3.75   +inf  -349.984584    3      1      
iter:   2  15:20:46  -2.75  -2.52  -355.177772    4      1      
iter:   3  15:25:18  -3.16  -1.72  -349.918330    4      1      
iter:   4  15:29:43  -3.66  -2.72  -349.876650    4      1      
iter:   5  15:34:06  -4.51  -3.42  -349.872737    3      1      
iter:   6  15:38:37  -4.95  -3.65  -349.871889    3      1      
iter:   7  15:43:09  -5.33  -3.82  -349.871668    2      1      
iter:   8  15:47:36  -5.86  -4.26  -349.871780    2      1      
iter:   9  15:51:58  -6.25  -4.20  -349.871574    1      1      
iter:  10  15:56:25  -6.41  -4.33  -349.871555    2      1      
iter:  11  16:00:57  -6.47  -4.46  -349.871479    3      1      
iter:  12  16:05:29  -6.71  -4.18  -349.871401    2      1      
iter:  13  16:09:51  -6.85  -4.02  -349.871553    2      1      
iter:  14  16:14:14  -7.15  -4.53  -349.871502    2      1      
iter:  15  16:18:45  -7.26  -4.76  -349.871481    2      1      
iter:  16  16:23:17  -7.56  -5.02  -349.871500    2      1      

Converged after 16 iterations.

Dipole moment: (-55.277432, -37.088535, 0.527375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.755143
Potential:     -252.969289
External:        +0.000000
XC:            -164.493686
Entropy (-ST):   -2.119435
Local:          +21.896050
--------------------------
Free energy:   -350.931217
Extrapolated:  -349.871500

Fermi level: -6.41798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.46768    0.13817
  0   343     -6.46554    0.13705
  0   344     -6.44748    0.12738
  0   345     -6.42245    0.11360

  1   342     -6.42678    0.23199
  1   343     -6.40695    0.20998
  1   344     -6.38412    0.18495
  1   345     -6.37825    0.17864



Forces in eV/Ang:
  0 O    -0.00003   -0.01674    0.89909
  1 Pd    0.00018    0.00697   -0.16127
  2 Pd    0.00013    0.03902    0.34475
  3 O    -1.44042    0.00033   -0.73229
  4 O     1.44047    0.00020   -0.73221
  5 O    -0.00043   -0.03704   -1.20566
  6 O    -0.00041    0.00096    1.08567
  7 Pd   -0.00280    0.01321    0.27688
  8 Pd   -0.00158    0.09386    0.62511
  9 O    -1.17215    0.00639    0.07081
 10 O     1.17310    0.00697    0.07130
 11 O    -0.01059   -0.02132   -0.46251
 12 O     0.00116   -0.20108   -0.24776
 13 Pd   -0.01142    0.13838   -0.08669
 14 Pd   -0.00189   -0.01600    0.01508
 15 O    -0.04458    0.02107    0.00184
 16 O     0.04432    0.02740    0.00702
 17 O    -0.00549    0.13096   -0.79937
 18 O    -0.00193   -0.00368   -0.03574
 19 Pd    0.00759   -0.08060    0.01756
 20 Pd   -0.00709   -0.73659    0.80328
 21 O     0.03919   -0.07345   -0.16137
 22 O    -0.03943   -0.09656   -0.18940
 23 O    -0.00579    0.03549    0.07286
 24 O     0.00025    0.00383    0.87528
 25 Pd    0.00049   -0.04441   -0.16390
 26 Pd    0.00027    0.00114    0.34496
 27 O    -1.44812    0.01417   -0.73296
 28 O     1.44833    0.01409   -0.73256
 29 O    -0.00154    0.00837   -1.14817
 30 O    -0.00031   -0.00114    1.13958
 31 Pd    0.00584   -0.02618    0.26729
 32 Pd   -0.00407   -0.04249    0.34623
 33 O    -1.19077   -0.02419    0.06281
 34 O     1.19173   -0.02272    0.05595
 35 O    -0.00538    0.01683   -0.50214
 36 O     0.02016   -0.00419    0.32361
 37 Pd    0.00956   -0.11472   -0.02906
 38 Pd    0.00465   -0.00939    0.01279
 39 O    -0.00828    0.03487    0.02297
 40 O    -0.02031   -0.01016    0.02182
 41 O    -0.00825   -0.02244   -0.14554
 42 O    -0.00215   -0.00889    0.01148
 43 Pd   -0.00667    0.01235   -0.25893
 44 Pd    0.01717    0.18813   -0.95628
 45 O    -0.02127    0.18164    0.42700
 46 O     0.04478    0.20277    0.42080
 47 O     0.00445   -0.05696    0.23406
 48 O    -0.00062    0.01351    0.89504
 49 Pd    0.00054    0.03639   -0.16269
 50 Pd   -0.00033   -0.03989    0.34058
 51 O    -1.44946   -0.01458   -0.73431
 52 O     1.44960   -0.01448   -0.73412
 53 O    -0.00031    0.03090   -1.17567
 54 O     0.00123   -0.00114    1.09683
 55 Pd   -0.00377    0.01657    0.25073
 56 Pd   -0.00068   -0.05600    0.43278
 57 O    -1.20253    0.01508    0.07246
 58 O     1.20400    0.01328    0.07381
 59 O    -0.00851   -0.00607   -0.44358
 60 O    -0.00082    0.22877   -0.06639
 61 Pd    0.01043   -0.05710   -0.11315
 62 Pd   -0.00279   -0.00665    0.00156
 63 O     0.01959   -0.01058    0.00421
 64 O    -0.01706    0.00156    0.00761
 65 O     0.00231   -0.01779   -0.02449
 66 O    -0.00168    0.05282   -0.03054
 67 Pd   -0.00021    0.06165   -0.13226
 68 Pd   -0.00987    0.10209    0.09196
 69 O    -0.01854   -0.30439    0.30139
 70 O     0.02691   -0.30325    0.29547
 71 O     0.00643    0.01074    0.03918
 72 N     0.02861    0.02988    0.12108
 73 N     0.02436    0.43535   -0.78447
 74 O     0.01636   -0.14364    0.13099
 75 H    -0.03088    0.36574    0.71979

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.206668    1.476952   23.372877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221844    2.608005   23.647724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.174596    3.315878   24.837335    ( 0.0000,  0.0000,  0.0000)
  75 H      3.202108    4.199181   24.409075    ( 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  16:41:35  -3.80   +inf  -349.872908    3      1      
iter:   2  16:46:02  -3.75  -3.04  -350.401292    3      1      
iter:   3  16:50:23  -4.07  -2.18  -349.867349    3      1      
iter:   4  16:54:54  -4.79  -3.71  -349.865947    3      1      
iter:   5  16:59:26  -5.32  -3.99  -349.865895    3      1      
iter:   6  17:03:51  -5.79  -4.00  -349.865900    2      1      
iter:   7  17:08:14  -5.87  -4.26  -349.865766    2      1      
iter:   8  17:12:44  -6.24  -4.41  -349.865752    2      1      
iter:   9  17:17:15  -6.75  -4.67  -349.865812    2      1      
iter:  10  17:21:45  -7.07  -4.66  -349.865724    2      1      
iter:  11  17:26:07  -7.10  -4.41  -349.865725    2      1      
iter:  12  17:30:32  -7.31  -4.80  -349.865814    2      1      
iter:  13  17:35:04  -7.68  -4.74  -349.865727    2      1      

Converged after 13 iterations.

Dipole moment: (-55.278705, -37.094494, 0.531226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.752997
Potential:     -252.978860
External:        +0.000000
XC:            -164.475602
Entropy (-ST):   -2.119670
Local:          +21.895573
--------------------------
Free energy:   -350.925562
Extrapolated:  -349.865727

Fermi level: -6.41420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.46398    0.13820
  0   343     -6.46179    0.13706
  0   344     -6.44362    0.12734
  0   345     -6.41864    0.11357

  1   342     -6.42295    0.23193
  1   343     -6.40313    0.20993
  1   344     -6.38048    0.18510
  1   345     -6.37463    0.17882



Forces in eV/Ang:
  0 O    -0.00003   -0.01663    0.90034
  1 Pd    0.00018    0.00729   -0.16014
  2 Pd    0.00013    0.03927    0.34551
  3 O    -1.44046    0.00061   -0.73184
  4 O     1.44051    0.00048   -0.73176
  5 O    -0.00043   -0.03696   -1.20503
  6 O    -0.00039    0.00119    1.08814
  7 Pd   -0.00279    0.01364    0.27950
  8 Pd   -0.00158    0.09413    0.62676
  9 O    -1.17220    0.00679    0.07200
 10 O     1.17314    0.00737    0.07249
 11 O    -0.01060   -0.02099   -0.46133
 12 O     0.00113   -0.20106   -0.24446
 13 Pd   -0.01132    0.13828   -0.08532
 14 Pd   -0.00187   -0.01556    0.01624
 15 O    -0.04451    0.02141    0.00264
 16 O     0.04425    0.02773    0.00763
 17 O    -0.00568    0.13198   -0.79433
 18 O    -0.00189   -0.00364   -0.03587
 19 Pd    0.00743   -0.08060    0.01610
 20 Pd   -0.00820   -0.73887    0.78812
 21 O     0.03929   -0.07339   -0.16294
 22 O    -0.03932   -0.09614   -0.19092
 23 O    -0.00570    0.03557    0.07340
 24 O     0.00024    0.00365    0.87642
 25 Pd    0.00050   -0.04441   -0.16264
 26 Pd    0.00027    0.00081    0.34566
 27 O    -1.44824    0.01413   -0.73236
 28 O     1.44845    0.01404   -0.73197
 29 O    -0.00158    0.00815   -1.14798
 30 O    -0.00030   -0.00150    1.14222
 31 Pd    0.00585   -0.02629    0.26989
 32 Pd   -0.00409   -0.04263    0.34862
 33 O    -1.19089   -0.02429    0.06398
 34 O     1.19184   -0.02283    0.05713
 35 O    -0.00538    0.01641   -0.50070
 36 O     0.02022   -0.00250    0.32453
 37 Pd    0.00972   -0.11466   -0.02821
 38 Pd    0.00464   -0.00973    0.01389
 39 O    -0.00820    0.03478    0.02422
 40 O    -0.02041   -0.01025    0.02274
 41 O    -0.00772   -0.02232   -0.14172
 42 O    -0.00220   -0.00893    0.01120
 43 Pd   -0.00691    0.01241   -0.26082
 44 Pd    0.01734    0.18942   -0.95794
 45 O    -0.02331    0.18185    0.43162
 46 O     0.04683    0.20276    0.42562
 47 O     0.00471   -0.05716    0.23436
 48 O    -0.00062    0.01358    0.89606
 49 Pd    0.00055    0.03613   -0.16158
 50 Pd   -0.00033   -0.03981    0.34110
 51 O    -1.44949   -0.01483   -0.73391
 52 O     1.44963   -0.01473   -0.73371
 53 O    -0.00031    0.03099   -1.17550
 54 O     0.00123   -0.00097    1.09991
 55 Pd   -0.00376    0.01622    0.25351
 56 Pd   -0.00068   -0.05589    0.43504
 57 O    -1.20254    0.01478    0.07359
 58 O     1.20401    0.01298    0.07494
 59 O    -0.00855   -0.00596   -0.44206
 60 O    -0.00088    0.22780   -0.06530
 61 Pd    0.01042   -0.05797   -0.11147
 62 Pd   -0.00275   -0.00665    0.00273
 63 O     0.01950   -0.01091    0.00488
 64 O    -0.01697    0.00124    0.00803
 65 O     0.00183   -0.01799   -0.02151
 66 O    -0.00149    0.05281   -0.03079
 67 Pd   -0.00027    0.06163   -0.13249
 68 Pd   -0.00954    0.10147    0.09110
 69 O    -0.01935   -0.30470    0.29922
 70 O     0.02764   -0.30354    0.29345
 71 O     0.00644    0.01078    0.03910
 72 N     0.03170    0.07686    0.16594
 73 N     0.03798    0.46907   -0.79072
 74 O     0.01736   -0.16517    0.12027
 75 H    -0.02594    0.34360    0.71659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207222    1.473244   23.375298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222210    2.603713   23.651003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.179439    3.316857   24.838534    ( 0.0000,  0.0000,  0.0000)
  75 H      3.199956    4.199247   24.406815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:04:44  -3.79   +inf  -349.902769    3      1      
iter:   2  18:09:13  -3.18  -2.74  -352.022745    3      1      
iter:   3  18:13:46  -3.53  -1.89  -349.865149    3      1      
iter:   4  18:18:17  -4.15  -3.14  -349.861856    3      1      
iter:   5  18:22:42  -4.94  -3.75  -349.860436    3      1      
iter:   6  18:27:08  -5.30  -3.88  -349.860039    2      1      
iter:   7  18:31:41  -5.75  -4.26  -349.860009    2      1      
iter:   8  18:36:09  -6.26  -4.40  -349.859904    2      1      
iter:   9  18:40:33  -6.34  -3.93  -349.860110    2      1      
iter:  10  18:45:01  -6.47  -4.02  -349.859822    2      1      
iter:  11  18:49:33  -6.44  -4.50  -349.859922    2      1      
iter:  12  18:54:04  -6.87  -4.63  -349.859746    2      1      
iter:  13  18:58:29  -7.21  -4.51  -349.859876    2      1      
iter:  14  19:02:55  -7.46  -4.96  -349.859851    2      1      

Converged after 14 iterations.

Dipole moment: (-55.280046, -37.100318, 0.535659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.725342
Potential:     -252.961664
External:        +0.000000
XC:            -164.458467
Entropy (-ST):   -2.119836
Local:          +21.894855
--------------------------
Free energy:   -350.919770
Extrapolated:  -349.859851

Fermi level: -6.41056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.46039    0.13824
  0   343     -6.45814    0.13706
  0   344     -6.44012    0.12742
  0   345     -6.41510    0.11363

  1   342     -6.41935    0.23198
  1   343     -6.39952    0.20998
  1   344     -6.37685    0.18513
  1   345     -6.37100    0.17883



Forces in eV/Ang:
  0 O    -0.00003   -0.01645    0.89997
  1 Pd    0.00018    0.00758   -0.16075
  2 Pd    0.00013    0.03957    0.34488
  3 O    -1.44045    0.00084   -0.73243
  4 O     1.44050    0.00071   -0.73235
  5 O    -0.00043   -0.03696   -1.20589
  6 O    -0.00039    0.00145    1.08591
  7 Pd   -0.00278    0.01390    0.27770
  8 Pd   -0.00158    0.09445    0.62525
  9 O    -1.17229    0.00693    0.07074
 10 O     1.17323    0.00751    0.07122
 11 O    -0.01060   -0.02080   -0.46319
 12 O     0.00113   -0.20111   -0.24555
 13 Pd   -0.01118    0.13708   -0.08807
 14 Pd   -0.00186   -0.01540    0.01519
 15 O    -0.04438    0.02133    0.00192
 16 O     0.04411    0.02766    0.00697
 17 O    -0.00600    0.13276   -0.79090
 18 O    -0.00187   -0.00360   -0.03573
 19 Pd    0.00738   -0.08085    0.01543
 20 Pd   -0.00970   -0.74297    0.77691
 21 O     0.03902   -0.07220   -0.16131
 22 O    -0.03885   -0.09432   -0.18894
 23 O    -0.00549    0.03562    0.07497
 24 O     0.00024    0.00347    0.87607
 25 Pd    0.00051   -0.04427   -0.16307
 26 Pd    0.00027    0.00049    0.34508
 27 O    -1.44835    0.01410   -0.73281
 28 O     1.44856    0.01401   -0.73242
 29 O    -0.00159    0.00815   -1.14927
 30 O    -0.00030   -0.00171    1.14002
 31 Pd    0.00586   -0.02634    0.26790
 32 Pd   -0.00410   -0.04274    0.34784
 33 O    -1.19105   -0.02424    0.06277
 34 O     1.19200   -0.02279    0.05592
 35 O    -0.00538    0.01623   -0.50264
 36 O     0.02024   -0.00215    0.32204
 37 Pd    0.00982   -0.11381   -0.03141
 38 Pd    0.00465   -0.00985    0.01309
 39 O    -0.00792    0.03473    0.02325
 40 O    -0.02070   -0.01029    0.02189
 41 O    -0.00791   -0.02262   -0.14419
 42 O    -0.00219   -0.00895    0.01127
 43 Pd   -0.00688    0.01270   -0.26249
 44 Pd    0.01737    0.19202   -0.95891
 45 O    -0.02422    0.18115    0.43606
 46 O     0.04765    0.20173    0.43083
 47 O     0.00500   -0.05743    0.23557
 48 O    -0.00062    0.01355    0.89552
 49 Pd    0.00057    0.03573   -0.16219
 50 Pd   -0.00032   -0.03978    0.34035
 51 O    -1.44949   -0.01504   -0.73449
 52 O     1.44963   -0.01494   -0.73430
 53 O    -0.00033    0.03095   -1.17658
 54 O     0.00123   -0.00103    1.09864
 55 Pd   -0.00376    0.01599    0.25164
 56 Pd   -0.00068   -0.05587    0.43419
 57 O    -1.20259    0.01461    0.07230
 58 O     1.20407    0.01280    0.07363
 59 O    -0.00855   -0.00595   -0.44384
 60 O    -0.00084    0.22815   -0.06727
 61 Pd    0.01041   -0.05857   -0.11373
 62 Pd   -0.00276   -0.00658    0.00206
 63 O     0.01952   -0.01086    0.00417
 64 O    -0.01700    0.00128    0.00740
 65 O     0.00202   -0.01779   -0.02320
 66 O    -0.00149    0.05280   -0.03085
 67 Pd   -0.00027    0.06170   -0.13245
 68 Pd   -0.00928    0.10102    0.09142
 69 O    -0.01929   -0.30492    0.30037
 70 O     0.02749   -0.30391    0.29472
 71 O     0.00651    0.01078    0.04010
 72 N     0.03554    0.08504    0.21064
 73 N     0.05261    0.50568   -0.78712
 74 O     0.01771   -0.17348    0.11671
 75 H    -0.02133    0.32254    0.71562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207837    1.469456   23.378035    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222700    2.599448   23.654285    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184293    3.317871   24.839688    ( 0.0000,  0.0000,  0.0000)
  75 H      3.197762    4.199275   24.404533    ( 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  19:29:26  -3.78   +inf  -349.878233    3      1      
iter:   2  19:33:55  -3.42  -2.87  -351.075754    3      1      
iter:   3  19:38:19  -3.75  -2.00  -349.854782    3      1      
iter:   4  19:42:47  -4.51  -3.57  -349.855240    3      1      
iter:   5  19:47:19  -5.23  -3.86  -349.854221    3      1      
iter:   6  19:51:50  -5.59  -3.99  -349.853973    2      1      
iter:   7  19:56:12  -6.01  -4.27  -349.854027    2      1      
iter:   8  20:00:35  -6.30  -4.34  -349.853930    2      1      
iter:   9  20:05:07  -6.24  -3.90  -349.854427    2      1      
iter:  10  20:09:39  -6.32  -3.80  -349.853891    2      1      
iter:  11  20:14:04  -6.61  -4.74  -349.854035    2      1      
iter:  12  20:18:26  -6.83  -4.50  -349.853837    2      1      
iter:  13  20:22:56  -7.13  -4.61  -349.853944    2      1      
iter:  14  20:27:28  -7.21  -4.90  -349.853889    2      1      
iter:  15  20:31:56  -7.43  -4.76  -349.853945    2      1      

Converged after 15 iterations.

Dipole moment: (-55.281342, -37.106659, 0.540689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.728720
Potential:     -252.973712
External:        +0.000000
XC:            -164.443923
Entropy (-ST):   -2.119950
Local:          +21.894945
--------------------------
Free energy:   -350.913920
Extrapolated:  -349.853945

Fermi level: -6.40673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.45662    0.13826
  0   343     -6.45437    0.13708
  0   344     -6.43669    0.12763
  0   345     -6.41152    0.11377

  1   342     -6.41552    0.23197
  1   343     -6.39567    0.20995
  1   344     -6.37290    0.18498
  1   345     -6.36717    0.17883



Forces in eV/Ang:
  0 O    -0.00003   -0.01666    0.90031
  1 Pd    0.00018    0.00696   -0.16016
  2 Pd    0.00012    0.03917    0.34563
  3 O    -1.44102    0.00051   -0.73197
  4 O     1.44107    0.00038   -0.73190
  5 O    -0.00044   -0.03705   -1.20500
  6 O    -0.00039    0.00109    1.08301
  7 Pd   -0.00276    0.01355    0.27695
  8 Pd   -0.00158    0.09391    0.62437
  9 O    -1.17242    0.00653    0.07089
 10 O     1.17335    0.00711    0.07137
 11 O    -0.01058   -0.02115   -0.46297
 12 O     0.00116   -0.20164   -0.24475
 13 Pd   -0.01102    0.13598   -0.08976
 14 Pd   -0.00187   -0.01554    0.01373
 15 O    -0.04428    0.02118    0.00187
 16 O     0.04397    0.02753    0.00696
 17 O    -0.00611    0.13384   -0.78912
 18 O    -0.00195   -0.00339   -0.03510
 19 Pd    0.00709   -0.08158    0.01351
 20 Pd   -0.01083   -0.74667    0.76156
 21 O     0.04025   -0.07254   -0.16033
 22 O    -0.03986   -0.09443   -0.18776
 23 O    -0.00551    0.03554    0.07656
 24 O     0.00024    0.00364    0.87639
 25 Pd    0.00052   -0.04410   -0.16259
 26 Pd    0.00027    0.00089    0.34588
 27 O    -1.44885    0.01412   -0.73253
 28 O     1.44907    0.01403   -0.73214
 29 O    -0.00161    0.00821   -1.14873
 30 O    -0.00031   -0.00133    1.13701
 31 Pd    0.00586   -0.02634    0.26741
 32 Pd   -0.00412   -0.04201    0.34788
 33 O    -1.19110   -0.02421    0.06292
 34 O     1.19205   -0.02276    0.05606
 35 O    -0.00539    0.01661   -0.50243
 36 O     0.02026   -0.00154    0.32183
 37 Pd    0.00991   -0.11344   -0.03356
 38 Pd    0.00470   -0.00950    0.01176
 39 O    -0.00769    0.03471    0.02302
 40 O    -0.02093   -0.01030    0.02168
 41 O    -0.00820   -0.02305   -0.14999
 42 O    -0.00210   -0.00911    0.01178
 43 Pd   -0.00710    0.01319   -0.26527
 44 Pd    0.01753    0.19461   -0.96081
 45 O    -0.02427    0.18085    0.43922
 46 O     0.04779    0.20129    0.43416
 47 O     0.00524   -0.05754    0.23661
 48 O    -0.00063    0.01356    0.89607
 49 Pd    0.00058    0.03623   -0.16158
 50 Pd   -0.00032   -0.03980    0.34131
 51 O    -1.45007   -0.01471   -0.73400
 52 O     1.45022   -0.01461   -0.73381
 53 O    -0.00033    0.03088   -1.17615
 54 O     0.00122   -0.00106    1.09489
 55 Pd   -0.00375    0.01630    0.25095
 56 Pd   -0.00070   -0.05584    0.43370
 57 O    -1.20266    0.01501    0.07245
 58 O     1.20414    0.01320    0.07377
 59 O    -0.00850   -0.00600   -0.44388
 60 O    -0.00085    0.22858   -0.06745
 61 Pd    0.01039   -0.05892   -0.11558
 62 Pd   -0.00284   -0.00669    0.00071
 63 O     0.01941   -0.01075    0.00410
 64 O    -0.01690    0.00137    0.00737
 65 O     0.00218   -0.01746   -0.02606
 66 O    -0.00181    0.05278   -0.03022
 67 Pd   -0.00036    0.06209   -0.13347
 68 Pd   -0.00900    0.10025    0.09036
 69 O    -0.01848   -0.30418    0.30097
 70 O     0.02663   -0.30321    0.29548
 71 O     0.00656    0.01086    0.04043
 72 N     0.04073    0.08370    0.24246
 73 N     0.04852    0.53518   -0.78230
 74 O     0.01317   -0.17444    0.10697
 75 H    -0.01515    0.30166    0.71497

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.208491    1.465586   23.380907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223153    2.595261   23.657578    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189108    3.318934   24.840801    ( 0.0000,  0.0000,  0.0000)
  75 H      3.195556    4.199225   24.402277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:58:03  -3.74   +inf  -349.954384    3      1      
iter:   2  21:02:35  -2.72  -2.51  -355.080966    3      1      
iter:   3  21:07:04  -3.15  -1.73  -349.955850    4      1      
iter:   4  21:11:28  -3.58  -2.56  -349.853609    4      1      
iter:   5  21:15:52  -4.35  -3.37  -349.849395    3      1      
iter:   6  21:20:23  -4.73  -3.62  -349.848304    3      1      
iter:   7  21:24:54  -5.24  -4.10  -349.848071    2      1      
iter:   8  21:29:16  -5.76  -4.30  -349.847935    2      1      
iter:   9  21:33:40  -6.06  -4.36  -349.847798    2      1      
iter:  10  21:38:12  -6.23  -4.38  -349.847932    2      1      
iter:  11  21:42:43  -6.67  -4.27  -349.847726    2      1      
iter:  12  21:47:08  -7.01  -4.42  -349.847839    2      1      
iter:  13  21:51:30  -6.99  -4.68  -349.847775    2      1      
iter:  14  21:56:01  -7.33  -4.58  -349.847809    2      1      
iter:  15  22:00:33  -7.64  -4.96  -349.847802    2      1      

Converged after 15 iterations.

Dipole moment: (-55.282357, -37.112609, 0.544237) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.655687
Potential:     -252.917263
External:        +0.000000
XC:            -164.420371
Entropy (-ST):   -2.120149
Local:          +21.894219
--------------------------
Free energy:   -350.907876
Extrapolated:  -349.847802

Fermi level: -6.40349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.45341    0.13828
  0   343     -6.45114    0.13709
  0   344     -6.43337    0.12759
  0   345     -6.40827    0.11377

  1   342     -6.41233    0.23204
  1   343     -6.39250    0.21003
  1   344     -6.36977    0.18511
  1   345     -6.36399    0.17889



Forces in eV/Ang:
  0 O    -0.00003   -0.01661    0.90018
  1 Pd    0.00018    0.00702   -0.16006
  2 Pd    0.00012    0.03924    0.34465
  3 O    -1.44070    0.00066   -0.73230
  4 O     1.44076    0.00053   -0.73222
  5 O    -0.00044   -0.03698   -1.20483
  6 O    -0.00037    0.00116    1.08554
  7 Pd   -0.00276    0.01372    0.27827
  8 Pd   -0.00159    0.09388    0.62482
  9 O    -1.17240    0.00668    0.07158
 10 O     1.17333    0.00727    0.07206
 11 O    -0.01058   -0.02103   -0.46121
 12 O     0.00113   -0.20174   -0.24212
 13 Pd   -0.01096    0.13487   -0.08820
 14 Pd   -0.00183   -0.01536    0.01600
 15 O    -0.04416    0.02134    0.00275
 16 O     0.04388    0.02768    0.00784
 17 O    -0.00651    0.13483   -0.78251
 18 O    -0.00188   -0.00342   -0.03459
 19 Pd    0.00710   -0.08137    0.01380
 20 Pd   -0.01231   -0.74978    0.75228
 21 O     0.03955   -0.07096   -0.15964
 22 O    -0.03895   -0.09214   -0.18673
 23 O    -0.00508    0.03572    0.07800
 24 O     0.00024    0.00353    0.87616
 25 Pd    0.00052   -0.04404   -0.16253
 26 Pd    0.00027    0.00073    0.34485
 27 O    -1.44851    0.01403   -0.73289
 28 O     1.44872    0.01394   -0.73250
 29 O    -0.00164    0.00801   -1.14899
 30 O    -0.00030   -0.00152    1.13973
 31 Pd    0.00587   -0.02646    0.26868
 32 Pd   -0.00414   -0.04187    0.34939
 33 O    -1.19106   -0.02428    0.06359
 34 O     1.19199   -0.02284    0.05673
 35 O    -0.00538    0.01641   -0.50045
 36 O     0.02034   -0.00066    0.32222
 37 Pd    0.01007   -0.11285   -0.03190
 38 Pd    0.00469   -0.00960    0.01407
 39 O    -0.00736    0.03458    0.02423
 40 O    -0.02130   -0.01041    0.02282
 41 O    -0.00784   -0.02355   -0.14521
 42 O    -0.00213   -0.00911    0.01228
 43 Pd   -0.00702    0.01325   -0.26547
 44 Pd    0.01753    0.19595   -0.95968
 45 O    -0.02568    0.18017    0.44418
 46 O     0.04907    0.20020    0.44000
 47 O     0.00559   -0.05788    0.23744
 48 O    -0.00063    0.01360    0.89581
 49 Pd    0.00059    0.03617   -0.16151
 50 Pd   -0.00032   -0.03971    0.34025
 51 O    -1.44976   -0.01478   -0.73435
 52 O     1.44991   -0.01468   -0.73416
 53 O    -0.00034    0.03095   -1.17639
 54 O     0.00122   -0.00093    1.09754
 55 Pd   -0.00375    0.01621    0.25227
 56 Pd   -0.00070   -0.05575    0.43496
 57 O    -1.20257    0.01495    0.07309
 58 O     1.20404    0.01312    0.07440
 59 O    -0.00855   -0.00593   -0.44179
 60 O    -0.00087    0.22847   -0.06673
 61 Pd    0.01039   -0.05930   -0.11330
 62 Pd   -0.00277   -0.00666    0.00277
 63 O     0.01909   -0.01088    0.00503
 64 O    -0.01660    0.00124    0.00826
 65 O     0.00191   -0.01705   -0.02273
 66 O    -0.00160    0.05280   -0.02979
 67 Pd   -0.00034    0.06192   -0.13273
 68 Pd   -0.00869    0.09979    0.09299
 69 O    -0.01895   -0.30479    0.30018
 70 O     0.02702   -0.30392    0.29485
 71 O     0.00660    0.01095    0.04112
 72 N     0.03971    0.08997    0.25103
 73 N     0.03281    0.57268   -0.80841
 74 O    -0.01053   -0.17855    0.08812
 75 H    -0.01169    0.28448    0.71303

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209166    1.461699   23.383886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223740    2.591048   23.661012    ( 0.0000,  0.0000,  0.0000)
  74 O      3.194096    3.319974   24.842023    ( 0.0000,  0.0000,  0.0000)
  75 H      3.193380    4.199242   24.400086    ( 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  22:21:09  -3.78   +inf  -349.841213    3      1      
iter:   2  22:25:41  -4.63  -3.79  -349.845188    3      1      
iter:   3  22:30:13  -5.11  -3.35  -349.842373    3      1      
iter:   4  22:34:35  -5.62  -3.44  -349.841236    3      1      
iter:   5  22:39:00  -6.10  -4.13  -349.841385    3      1      
iter:   6  22:43:32  -5.87  -4.06  -349.841346    2      1      
iter:   7  22:48:04  -5.87  -4.47  -349.841391    2      1      
iter:   8  22:52:30  -6.39  -4.54  -349.841359    2      1      
iter:   9  22:56:54  -6.81  -4.67  -349.841521    2      1      
iter:  10  23:01:21  -6.99  -4.22  -349.841204    2      1      
iter:  11  23:05:39  -7.20  -4.41  -349.841347    2      1      
iter:  12  23:10:13  -7.44  -4.47  -349.841308    2      1      

Converged after 12 iterations.

Dipole moment: (-55.283891, -37.118434, 0.548158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.655937
Potential:     -252.926165
External:        +0.000000
XC:            -164.403868
Entropy (-ST):   -2.120398
Local:          +21.892988
--------------------------
Free energy:   -350.901507
Extrapolated:  -349.841308

Fermi level: -6.40006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.44998    0.13829
  0   343     -6.44770    0.13709
  0   344     -6.42997    0.12761
  0   345     -6.40486    0.11378

  1   342     -6.40892    0.23206
  1   343     -6.38911    0.21007
  1   344     -6.36640    0.18517
  1   345     -6.36058    0.17891



Forces in eV/Ang:
  0 O    -0.00002   -0.01662    0.89992
  1 Pd    0.00018    0.00706   -0.15970
  2 Pd    0.00011    0.03933    0.34571
  3 O    -1.44085    0.00076   -0.73212
  4 O     1.44091    0.00063   -0.73205
  5 O    -0.00046   -0.03694   -1.20477
  6 O    -0.00037    0.00116    1.08516
  7 Pd   -0.00274    0.01384    0.27739
  8 Pd   -0.00159    0.09395    0.62391
  9 O    -1.17215    0.00674    0.07106
 10 O     1.17306    0.00732    0.07153
 11 O    -0.01059   -0.02099   -0.46298
 12 O     0.00117   -0.20178   -0.24117
 13 Pd   -0.01079    0.13408   -0.09037
 14 Pd   -0.00183   -0.01506    0.01504
 15 O    -0.04386    0.02131    0.00238
 16 O     0.04356    0.02764    0.00740
 17 O    -0.00668    0.13553   -0.78106
 18 O    -0.00181   -0.00320   -0.03541
 19 Pd    0.00708   -0.08162    0.01208
 20 Pd   -0.01370   -0.75239    0.73932
 21 O     0.03964   -0.07069   -0.15847
 22 O    -0.03876   -0.09101   -0.18471
 23 O    -0.00459    0.03584    0.07860
 24 O     0.00024    0.00348    0.87592
 25 Pd    0.00053   -0.04403   -0.16208
 26 Pd    0.00028    0.00060    0.34591
 27 O    -1.44870    0.01399   -0.73268
 28 O     1.44891    0.01389   -0.73228
 29 O    -0.00167    0.00792   -1.14937
 30 O    -0.00031   -0.00146    1.13953
 31 Pd    0.00587   -0.02650    0.26778
 32 Pd   -0.00416   -0.04159    0.34900
 33 O    -1.19085   -0.02428    0.06315
 34 O     1.19178   -0.02284    0.05629
 35 O    -0.00539    0.01638   -0.50211
 36 O     0.02038    0.00119    0.32081
 37 Pd    0.01017   -0.11247   -0.03499
 38 Pd    0.00469   -0.00966    0.01312
 39 O    -0.00733    0.03454    0.02388
 40 O    -0.02134   -0.01046    0.02242
 41 O    -0.00780   -0.02279   -0.14689
 42 O    -0.00214   -0.00906    0.01116
 43 Pd   -0.00706    0.01315   -0.26804
 44 Pd    0.01765    0.19824   -0.96262
 45 O    -0.02780    0.17980    0.44869
 46 O     0.05116    0.19939    0.44573
 47 O     0.00600   -0.05804    0.23819
 48 O    -0.00063    0.01364    0.89557
 49 Pd    0.00060    0.03611   -0.16116
 50 Pd   -0.00032   -0.03965    0.34121
 51 O    -1.44987   -0.01483   -0.73419
 52 O     1.45003   -0.01473   -0.73400
 53 O    -0.00036    0.03091   -1.17675
 54 O     0.00122   -0.00097    1.09744
 55 Pd   -0.00374    0.01606    0.25151
 56 Pd   -0.00070   -0.05580    0.43442
 57 O    -1.20230    0.01486    0.07252
 58 O     1.20378    0.01304    0.07382
 59 O    -0.00853   -0.00592   -0.44367
 60 O    -0.00087    0.22740   -0.06734
 61 Pd    0.01037   -0.05975   -0.11523
 62 Pd   -0.00278   -0.00680    0.00227
 63 O     0.01955   -0.01087    0.00447
 64 O    -0.01704    0.00127    0.00763
 65 O     0.00166   -0.01772   -0.02376
 66 O    -0.00158    0.05251   -0.03096
 67 Pd   -0.00039    0.06241   -0.13343
 68 Pd   -0.00834    0.09829    0.09049
 69 O    -0.01983   -0.30439    0.30011
 70 O     0.02777   -0.30360    0.29512
 71 O     0.00666    0.01073    0.04120
 72 N     0.03856    0.09912    0.28490
 73 N     0.02596    0.59582   -0.82218
 74 O    -0.04597   -0.18014    0.07260
 75 H    -0.01017    0.26078    0.71384

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.209865    1.457653   23.387206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224483    2.586693   23.664586    ( 0.0000,  0.0000,  0.0000)
  74 O      3.199030    3.321048   24.843308    ( 0.0000,  0.0000,  0.0000)
  75 H      3.191190    4.199317   24.398073    ( 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  23:42:46  -3.76   +inf  -349.838774    3      1      
iter:   2  23:47:10  -4.12  -3.27  -350.014080    3      1      
iter:   3  23:51:37  -4.38  -2.40  -349.835760    3      1      
iter:   4  23:56:10  -5.14  -3.77  -349.834607    3      1      
iter:   5  00:00:45  -5.74  -3.87  -349.834788    3      1      
iter:   6  00:05:10  -5.79  -4.10  -349.834597    2      1      
iter:   7  00:09:35  -5.80  -4.31  -349.834778    2      1      
iter:   8  00:14:07  -6.35  -4.36  -349.834656    2      1      
iter:   9  00:18:41  -6.63  -4.12  -349.834710    2      1      
iter:  10  00:23:05  -7.21  -4.60  -349.834729    2      1      
iter:  11  00:27:31  -6.96  -4.64  -349.834654    2      1      
iter:  12  00:32:04  -7.11  -4.77  -349.834684    2      1      
iter:  13  00:36:37  -7.32  -4.97  -349.834687    2      1      
iter:  14  00:41:06  -7.67  -5.08  -349.834622    2      1      

Converged after 14 iterations.

Dipole moment: (-55.285163, -37.124988, 0.552058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.619652
Potential:     -252.905451
External:        +0.000000
XC:            -164.382368
Entropy (-ST):   -2.120709
Local:          +21.893901
--------------------------
Free energy:   -350.894976
Extrapolated:  -349.834622

Fermi level: -6.39622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.44625    0.13834
  0   343     -6.44392    0.13712
  0   344     -6.42605    0.12756
  0   345     -6.40099    0.11376

  1   342     -6.40502    0.23199
  1   343     -6.38517    0.20996
  1   344     -6.36272    0.18534
  1   345     -6.35695    0.17914



Forces in eV/Ang:
  0 O    -0.00002   -0.01670    0.89976
  1 Pd    0.00018    0.00661   -0.15886
  2 Pd    0.00011    0.03915    0.34562
  3 O    -1.44048    0.00046   -0.73218
  4 O     1.44054    0.00033   -0.73211
  5 O    -0.00046   -0.03698   -1.20483
  6 O    -0.00036    0.00107    1.08933
  7 Pd   -0.00274    0.01360    0.27928
  8 Pd   -0.00159    0.09365    0.62508
  9 O    -1.17239    0.00643    0.07142
 10 O     1.17330    0.00702    0.07190
 11 O    -0.01060   -0.02117   -0.46294
 12 O     0.00116   -0.20214   -0.24045
 13 Pd   -0.01066    0.13258   -0.09105
 14 Pd   -0.00185   -0.01520    0.01494
 15 O    -0.04406    0.02109    0.00250
 16 O     0.04376    0.02744    0.00749
 17 O    -0.00697    0.13617   -0.77367
 18 O    -0.00186   -0.00344   -0.03581
 19 Pd    0.00680   -0.08198    0.01092
 20 Pd   -0.01435   -0.75635    0.72424
 21 O     0.03847   -0.06937   -0.15908
 22 O    -0.03731   -0.08960   -0.18576
 23 O    -0.00498    0.03562    0.08008
 24 O     0.00024    0.00360    0.87575
 25 Pd    0.00054   -0.04372   -0.16140
 26 Pd    0.00028    0.00087    0.34595
 27 O    -1.44830    0.01412   -0.73280
 28 O     1.44852    0.01402   -0.73241
 29 O    -0.00168    0.00791   -1.14990
 30 O    -0.00031   -0.00128    1.14331
 31 Pd    0.00587   -0.02648    0.26981
 32 Pd   -0.00417   -0.04100    0.35109
 33 O    -1.19109   -0.02416    0.06348
 34 O     1.19202   -0.02273    0.05662
 35 O    -0.00539    0.01663   -0.50215
 36 O     0.02040    0.00215    0.31981
 37 Pd    0.01030   -0.11139   -0.03558
 38 Pd    0.00469   -0.00943    0.01343
 39 O    -0.00714    0.03463    0.02407
 40 O    -0.02156   -0.01038    0.02261
 41 O    -0.00753   -0.02272   -0.14468
 42 O    -0.00220   -0.00897    0.01087
 43 Pd   -0.00737    0.01382   -0.26979
 44 Pd    0.01770    0.19997   -0.96372
 45 O    -0.02907    0.17953    0.45249
 46 O     0.05251    0.19917    0.44921
 47 O     0.00611   -0.05817    0.23869
 48 O    -0.00063    0.01356    0.89549
 49 Pd    0.00061    0.03635   -0.16021
 50 Pd   -0.00032   -0.03977    0.34133
 51 O    -1.44957   -0.01465   -0.73420
 52 O     1.44972   -0.01455   -0.73401
 53 O    -0.00036    0.03087   -1.17726
 54 O     0.00122   -0.00107    1.10096
 55 Pd   -0.00374    0.01627    0.25333
 56 Pd   -0.00071   -0.05591    0.43614
 57 O    -1.20251    0.01509    0.07280
 58 O     1.20400    0.01327    0.07410
 59 O    -0.00858   -0.00598   -0.44340
 60 O    -0.00092    0.22732   -0.06840
 61 Pd    0.01037   -0.06042   -0.11532
 62 Pd   -0.00273   -0.00675    0.00211
 63 O     0.01927   -0.01083    0.00454
 64 O    -0.01677    0.00132    0.00762
 65 O     0.00151   -0.01757   -0.02246
 66 O    -0.00127    0.05265   -0.03143
 67 Pd   -0.00042    0.06226   -0.13368
 68 Pd   -0.00808    0.09837    0.08949
 69 O    -0.02036   -0.30512    0.29959
 70 O     0.02825   -0.30435    0.29451
 71 O     0.00666    0.01091    0.04165
 72 N     0.04686    0.11014    0.27855
 73 N     0.01226    0.59716   -0.81532
 74 O    -0.06474   -0.17849    0.04155
 75 H    -0.00206    0.23355    0.71549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.210739    1.453649   23.390521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225516    2.582065   23.668580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204370    3.322074   24.844700    ( 0.0000,  0.0000,  0.0000)
  75 H      3.189141    4.199543   24.396558    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:35  -3.65   +inf  -349.978522    3      1      
iter:   2  01:10:04  -2.63  -2.46  -356.676651    4      1      
iter:   3  01:14:27  -3.06  -1.67  -349.904888    4      1      
iter:   4  01:18:54  -3.55  -2.62  -349.835193    4      1      
iter:   5  01:23:27  -4.38  -3.32  -349.829728    3      1      
iter:   6  01:28:00  -4.87  -3.59  -349.828743    3      1      
iter:   7  01:32:21  -5.19  -3.62  -349.828100    2      1      
iter:   8  01:36:47  -5.72  -4.13  -349.828291    2      1      
iter:   9  01:41:20  -6.15  -4.11  -349.828047    2      1      
iter:  10  01:45:53  -6.25  -4.20  -349.828027    2      1      
iter:  11  01:50:16  -6.35  -4.37  -349.827874    3      1      
iter:  12  01:54:39  -6.63  -4.21  -349.827865    2      1      
iter:  13  01:59:11  -6.70  -3.95  -349.827971    2      1      
iter:  14  02:03:43  -6.91  -4.50  -349.827932    2      1      
iter:  15  02:08:05  -7.01  -4.72  -349.827902    2      1      
iter:  16  02:12:27  -7.36  -4.93  -349.827931    2      1      
iter:  17  02:17:00  -7.66  -4.90  -349.827906    2      1      

Converged after 17 iterations.

Dipole moment: (-55.286414, -37.131922, 0.558483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.566552
Potential:     -252.867318
External:        +0.000000
XC:            -164.360560
Entropy (-ST):   -2.120838
Local:          +21.893839
--------------------------
Free energy:   -350.888325
Extrapolated:  -349.827906

Fermi level: -6.39142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.44151    0.13837
  0   343     -6.43916    0.13714
  0   344     -6.42168    0.12779
  0   345     -6.39648    0.11392

  1   342     -6.40026    0.23203
  1   343     -6.38042    0.21001
  1   344     -6.35779    0.18520
  1   345     -6.35210    0.17909



Forces in eV/Ang:
  0 O    -0.00002   -0.01661    0.89837
  1 Pd    0.00019    0.00652   -0.15872
  2 Pd    0.00010    0.03918    0.34559
  3 O    -1.44025    0.00054   -0.73224
  4 O     1.44030    0.00042   -0.73216
  5 O    -0.00047   -0.03693   -1.20380
  6 O    -0.00036    0.00113    1.08644
  7 Pd   -0.00273    0.01371    0.27718
  8 Pd   -0.00160    0.09362    0.62323
  9 O    -1.17247    0.00647    0.07124
 10 O     1.17338    0.00707    0.07171
 11 O    -0.01059   -0.02107   -0.46271
 12 O     0.00121   -0.20224   -0.24033
 13 Pd   -0.01051    0.13122   -0.09356
 14 Pd   -0.00185   -0.01504    0.01337
 15 O    -0.04392    0.02115    0.00244
 16 O     0.04358    0.02750    0.00763
 17 O    -0.00709    0.13712   -0.77129
 18 O    -0.00195   -0.00299   -0.03462
 19 Pd    0.00656   -0.08243    0.00990
 20 Pd   -0.01553   -0.75977    0.70907
 21 O     0.03954   -0.06868   -0.15576
 22 O    -0.03802   -0.08833   -0.18188
 23 O    -0.00483    0.03575    0.08215
 24 O     0.00024    0.00348    0.87433
 25 Pd    0.00055   -0.04354   -0.16121
 26 Pd    0.00028    0.00082    0.34595
 27 O    -1.44807    0.01408   -0.73285
 28 O     1.44828    0.01398   -0.73245
 29 O    -0.00168    0.00785   -1.14928
 30 O    -0.00031   -0.00136    1.14038
 31 Pd    0.00588   -0.02653    0.26766
 32 Pd   -0.00419   -0.04078    0.35017
 33 O    -1.19116   -0.02417    0.06335
 34 O     1.19209   -0.02275    0.05648
 35 O    -0.00539    0.01651   -0.50192
 36 O     0.02041    0.00207    0.31858
 37 Pd    0.01036   -0.11060   -0.03859
 38 Pd    0.00475   -0.00944    0.01198
 39 O    -0.00690    0.03452    0.02346
 40 O    -0.02179   -0.01047    0.02230
 41 O    -0.00815   -0.02356   -0.15142
 42 O    -0.00210   -0.00929    0.01190
 43 Pd   -0.00747    0.01418   -0.27209
 44 Pd    0.01774    0.20293   -0.96421
 45 O    -0.02884    0.17854    0.45640
 46 O     0.05240    0.19797    0.45393
 47 O     0.00640   -0.05865    0.24022
 48 O    -0.00063    0.01358    0.89406
 49 Pd    0.00062    0.03632   -0.16009
 50 Pd   -0.00031   -0.03975    0.34126
 51 O    -1.44934   -0.01471   -0.73423
 52 O     1.44949   -0.01461   -0.73404
 53 O    -0.00038    0.03082   -1.17654
 54 O     0.00121   -0.00105    1.09820
 55 Pd   -0.00373    0.01618    0.25130
 56 Pd   -0.00071   -0.05588    0.43492
 57 O    -1.20257    0.01506    0.07260
 58 O     1.20405    0.01323    0.07389
 59 O    -0.00852   -0.00595   -0.44347
 60 O    -0.00087    0.22802   -0.06902
 61 Pd    0.01036   -0.06085   -0.11775
 62 Pd   -0.00282   -0.00679    0.00090
 63 O     0.01913   -0.01085    0.00449
 64 O    -0.01666    0.00128    0.00782
 65 O     0.00196   -0.01704   -0.02612
 66 O    -0.00161    0.05260   -0.03044
 67 Pd   -0.00051    0.06252   -0.13400
 68 Pd   -0.00780    0.09728    0.09024
 69 O    -0.01953   -0.30462    0.30221
 70 O     0.02738   -0.30397    0.29733
 71 O     0.00674    0.01102    0.04278
 72 N     0.04602    0.10287    0.28727
 73 N     0.01459    0.58475   -0.78461
 74 O    -0.06430   -0.17761    0.03498
 75 H     0.00551    0.20182    0.71538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.211669    1.449457   23.393974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226935    2.577094   23.673033    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210227    3.323054   24.846440    ( 0.0000,  0.0000,  0.0000)
  75 H      3.187212    4.199862   24.395646    ( 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  02:42:12  -3.64   +inf  -349.834479    3      1      
iter:   2  02:46:34  -3.58  -2.96  -350.537832    4      1      
iter:   3  02:51:02  -3.92  -2.13  -349.824924    3      1      
iter:   4  02:55:35  -4.53  -3.13  -349.821737    3      1      
iter:   5  03:00:06  -5.21  -4.09  -349.821389    2      1      
iter:   6  03:04:30  -5.53  -4.09  -349.821181    2      1      
iter:   7  03:08:56  -5.95  -4.08  -349.821406    2      1      
iter:   8  03:13:29  -6.21  -4.11  -349.821188    2      1      
iter:   9  03:18:02  -6.33  -4.08  -349.821090    2      1      
iter:  10  03:22:25  -6.81  -4.39  -349.821285    2      1      
iter:  11  03:26:49  -6.81  -4.53  -349.821196    2      1      
iter:  12  03:31:22  -7.03  -4.81  -349.821173    2      1      
iter:  13  03:35:55  -6.99  -4.79  -349.821235    2      1      
iter:  14  03:40:22  -7.56  -4.44  -349.821168    2      1      

Converged after 14 iterations.

Dipole moment: (-55.287445, -37.139637, 0.564341) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.553609
Potential:     -252.863274
External:        +0.000000
XC:            -164.344165
Entropy (-ST):   -2.121029
Local:          +21.893176
--------------------------
Free energy:   -350.881683
Extrapolated:  -349.821168

Fermi level: -6.38622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.43633    0.13838
  0   343     -6.43398    0.13715
  0   344     -6.41644    0.12778
  0   345     -6.39131    0.11394

  1   342     -6.39514    0.23213
  1   343     -6.37536    0.21017
  1   344     -6.35269    0.18531
  1   345     -6.34693    0.17913



Forces in eV/Ang:
  0 O    -0.00002   -0.01681    0.89880
  1 Pd    0.00019    0.00585   -0.15852
  2 Pd    0.00010    0.03883    0.34493
  3 O    -1.44058    0.00016   -0.73240
  4 O     1.44063    0.00004   -0.73232
  5 O    -0.00048   -0.03695   -1.20380
  6 O    -0.00034    0.00074    1.08741
  7 Pd   -0.00272    0.01327    0.27831
  8 Pd   -0.00161    0.09305    0.62336
  9 O    -1.17247    0.00599    0.07157
 10 O     1.17338    0.00659    0.07204
 11 O    -0.01059   -0.02148   -0.46224
 12 O     0.00121   -0.20281   -0.23687
 13 Pd   -0.01040    0.12978   -0.09219
 14 Pd   -0.00185   -0.01526    0.01552
 15 O    -0.04371    0.02090    0.00349
 16 O     0.04339    0.02724    0.00862
 17 O    -0.00739    0.13764   -0.76501
 18 O    -0.00188   -0.00310   -0.03385
 19 Pd    0.00668   -0.08258    0.01024
 20 Pd   -0.01740   -0.76130    0.69722
 21 O     0.03891   -0.06750   -0.15493
 22 O    -0.03705   -0.08603   -0.18016
 23 O    -0.00386    0.03583    0.08374
 24 O     0.00024    0.00367    0.87475
 25 Pd    0.00056   -0.04327   -0.16120
 26 Pd    0.00028    0.00125    0.34536
 27 O    -1.44832    0.01417   -0.73322
 28 O     1.44853    0.01407   -0.73282
 29 O    -0.00172    0.00773   -1.14992
 30 O    -0.00032   -0.00091    1.14114
 31 Pd    0.00588   -0.02646    0.26886
 32 Pd   -0.00421   -0.03984    0.35128
 33 O    -1.19112   -0.02403    0.06365
 34 O     1.19204   -0.02262    0.05678
 35 O    -0.00538    0.01701   -0.50122
 36 O     0.02047    0.00445    0.31901
 37 Pd    0.01048   -0.10967   -0.03730
 38 Pd    0.00474   -0.00900    0.01409
 39 O    -0.00653    0.03459    0.02524
 40 O    -0.02218   -0.01041    0.02379
 41 O    -0.00756   -0.02318   -0.14467
 42 O    -0.00215   -0.00924    0.01254
 43 Pd   -0.00717    0.01418   -0.27216
 44 Pd    0.01759    0.20434   -0.96224
 45 O    -0.03159    0.17822    0.46333
 46 O     0.05516    0.19712    0.46255
 47 O     0.00696   -0.05895    0.24154
 48 O    -0.00063    0.01354    0.89469
 49 Pd    0.00063    0.03675   -0.15984
 50 Pd   -0.00031   -0.03983    0.34086
 51 O    -1.44971   -0.01439   -0.73432
 52 O     1.44987   -0.01429   -0.73414
 53 O    -0.00037    0.03087   -1.17732
 54 O     0.00121   -0.00110    1.09816
 55 Pd   -0.00373    0.01651    0.25250
 56 Pd   -0.00072   -0.05604    0.43568
 57 O    -1.20253    0.01544    0.07284
 58 O     1.20401    0.01360    0.07413
 59 O    -0.00856   -0.00606   -0.44267
 60 O    -0.00092    0.22687   -0.06841
 61 Pd    0.01034   -0.06109   -0.11571
 62 Pd   -0.00276   -0.00693    0.00271
 63 O     0.01905   -0.01073    0.00538
 64 O    -0.01656    0.00143    0.00859
 65 O     0.00133   -0.01724   -0.02113
 66 O    -0.00137    0.05258   -0.02982
 67 Pd   -0.00048    0.06277   -0.13252
 68 Pd   -0.00749    0.09641    0.09163
 69 O    -0.02032   -0.30483    0.30081
 70 O     0.02805   -0.30426    0.29626
 71 O     0.00678    0.01104    0.04340
 72 N     0.03084    0.10075    0.31001
 73 N     0.01411    0.64124   -0.80828
 74 O    -0.05250   -0.17903    0.02197
 75 H     0.01237    0.16539    0.71375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.212469    1.445199   23.397631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.228627    2.572153   23.677587    ( 0.0000,  0.0000,  0.0000)
  74 O      3.216664    3.324029   24.848255    ( 0.0000,  0.0000,  0.0000)
  75 H      3.185342    4.200065   24.394870    ( 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  04:12:05  -3.58   +inf  -349.857983    3      1      
iter:   2  04:16:37  -3.16  -2.73  -352.040251    3      1      
iter:   3  04:21:02  -3.51  -1.88  -349.816724    3      1      
iter:   4  04:25:27  -4.24  -3.37  -349.816308    3      1      
iter:   5  04:29:59  -4.91  -3.73  -349.814822    3      1      
iter:   6  04:34:32  -5.31  -3.84  -349.814398    3      1      
iter:   7  04:39:00  -5.59  -4.14  -349.814324    2      1      
iter:   8  04:43:24  -5.92  -4.22  -349.814194    2      1      
iter:   9  04:47:53  -6.06  -4.45  -349.814163    2      1      
iter:  10  04:52:26  -6.44  -4.31  -349.814273    2      1      
iter:  11  04:56:58  -6.88  -4.37  -349.814135    2      1      
iter:  12  05:01:21  -7.15  -4.57  -349.814270    2      1      
iter:  13  05:05:46  -7.18  -4.52  -349.814256    2      1      
iter:  14  05:10:19  -7.08  -4.57  -349.814190    2      1      
iter:  15  05:14:52  -7.35  -4.85  -349.814199    2      1      
iter:  16  05:19:21  -7.77  -5.00  -349.814221    2      1      

Converged after 16 iterations.

Dipole moment: (-55.288802, -37.147192, 0.571374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.547673
Potential:     -252.869582
External:        +0.000000
XC:            -164.325289
Entropy (-ST):   -2.121225
Local:          +21.893589
--------------------------
Free energy:   -350.874834
Extrapolated:  -349.814221

Fermi level: -6.38063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.43081    0.13842
  0   343     -6.42842    0.13717
  0   344     -6.41121    0.12797
  0   345     -6.38594    0.11406

  1   342     -6.38957    0.23216
  1   343     -6.36974    0.21014
  1   344     -6.34703    0.18524
  1   345     -6.34136    0.17915



Forces in eV/Ang:
  0 O    -0.00002   -0.01672    0.89903
  1 Pd    0.00019    0.00583   -0.15838
  2 Pd    0.00009    0.03894    0.34539
  3 O    -1.44090    0.00030   -0.73225
  4 O     1.44095    0.00018   -0.73216
  5 O    -0.00048   -0.03686   -1.20361
  6 O    -0.00034    0.00087    1.08469
  7 Pd   -0.00271    0.01348    0.27665
  8 Pd   -0.00162    0.09304    0.62199
  9 O    -1.17266    0.00612    0.07091
 10 O     1.17355    0.00672    0.07138
 11 O    -0.01058   -0.02133   -0.46330
 12 O     0.00126   -0.20282   -0.23795
 13 Pd   -0.01022    0.12860   -0.09621
 14 Pd   -0.00187   -0.01508    0.01295
 15 O    -0.04360    0.02091    0.00241
 16 O     0.04325    0.02727    0.00758
 17 O    -0.00750    0.13826   -0.76224
 18 O    -0.00196   -0.00282   -0.03446
 19 Pd    0.00636   -0.08337    0.00768
 20 Pd   -0.01845   -0.76415    0.67824
 21 O     0.03936   -0.06684   -0.15361
 22 O    -0.03713   -0.08515   -0.17901
 23 O    -0.00413    0.03579    0.08590
 24 O     0.00024    0.00354    0.87498
 25 Pd    0.00056   -0.04312   -0.16103
 26 Pd    0.00028    0.00110    0.34587
 27 O    -1.44864    0.01411   -0.73303
 28 O     1.44885    0.01401   -0.73263
 29 O    -0.00173    0.00765   -1.15020
 30 O    -0.00032   -0.00104    1.13840
 31 Pd    0.00588   -0.02656    0.26717
 32 Pd   -0.00422   -0.03968    0.35097
 33 O    -1.19126   -0.02407    0.06305
 34 O     1.19217   -0.02267    0.05618
 35 O    -0.00539    0.01681   -0.50240
 36 O     0.02047    0.00440    0.31675
 37 Pd    0.01057   -0.10890   -0.04201
 38 Pd    0.00478   -0.00906    0.01190
 39 O    -0.00634    0.03452    0.02365
 40 O    -0.02239   -0.01048    0.02236
 41 O    -0.00802   -0.02364   -0.15230
 42 O    -0.00210   -0.00938    0.01184
 43 Pd   -0.00748    0.01478   -0.27616
 44 Pd    0.01767    0.20760   -0.96564
 45 O    -0.03166    0.17730    0.46632
 46 O     0.05547    0.19621    0.46570
 47 O     0.00717   -0.05915    0.24275
 48 O    -0.00063    0.01357    0.89490
 49 Pd    0.00064    0.03668   -0.15970
 50 Pd   -0.00031   -0.03978    0.34124
 51 O    -1.45005   -0.01449   -0.73417
 52 O     1.45021   -0.01438   -0.73398
 53 O    -0.00038    0.03080   -1.17743
 54 O     0.00120   -0.00110    1.09567
 55 Pd   -0.00372    0.01636    0.25083
 56 Pd   -0.00073   -0.05598    0.43512
 57 O    -1.20265    0.01536    0.07218
 58 O     1.20414    0.01351    0.07346
 59 O    -0.00854   -0.00602   -0.44397
 60 O    -0.00090    0.22739   -0.07029
 61 Pd    0.01032   -0.06164   -0.11959
 62 Pd   -0.00284   -0.00692    0.00063
 63 O     0.01906   -0.01073    0.00432
 64 O    -0.01659    0.00140    0.00760
 65 O     0.00169   -0.01689   -0.02631
 66 O    -0.00153    0.05250   -0.03047
 67 Pd   -0.00058    0.06309   -0.13430
 68 Pd   -0.00729    0.09552    0.08977
 69 O    -0.01984   -0.30452    0.30180
 70 O     0.02751   -0.30401    0.29731
 71 O     0.00683    0.01106    0.04416
 72 N     0.02768    0.11209    0.32108
 73 N    -0.00223    0.68962   -0.81305
 74 O    -0.04124   -0.18302    0.00939
 75 H     0.02295    0.13078    0.70954

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213271    1.441108   23.401586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230530    2.567601   23.682742    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224342    3.324826   24.850331    ( 0.0000,  0.0000,  0.0000)
  75 H      3.183684    4.199998   24.394444    ( 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  05:36:56  -3.53   +inf  -349.829920    3      1      
iter:   2  05:41:20  -3.32  -2.82  -351.211405    3      1      
iter:   3  05:45:49  -3.71  -1.98  -349.812360    3      1      
iter:   4  05:50:22  -4.36  -3.17  -349.808094    3      1      
iter:   5  05:54:52  -4.97  -3.88  -349.807166    3      1      
iter:   6  05:59:16  -5.36  -4.02  -349.806958    2      1      
iter:   7  06:03:40  -5.74  -4.17  -349.806918    2      1      
iter:   8  06:08:12  -6.02  -4.27  -349.806843    2      1      
iter:   9  06:12:44  -6.25  -4.13  -349.806856    2      1      
iter:  10  06:16:59  -6.83  -4.39  -349.806925    2      1      
iter:  11  06:21:28  -6.78  -4.53  -349.806777    2      1      
iter:  12  06:25:50  -7.11  -4.43  -349.806934    2      1      
iter:  13  06:30:20  -7.17  -4.52  -349.806880    2      1      
iter:  14  06:34:51  -7.38  -4.73  -349.806828    2      1      
iter:  15  06:39:18  -7.45  -4.84  -349.806848    2      1      

Converged after 15 iterations.

Dipole moment: (-55.289990, -37.154640, 0.578696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.475999
Potential:     -252.813465
External:        +0.000000
XC:            -164.302056
Entropy (-ST):   -2.121466
Local:          +21.893406
--------------------------
Free energy:   -350.867581
Extrapolated:  -349.806848

Fermi level: -6.37438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.42466    0.13847
  0   343     -6.42221    0.13719
  0   344     -6.40509    0.12804
  0   345     -6.37980    0.11412

  1   342     -6.38331    0.23214
  1   343     -6.36349    0.21014
  1   344     -6.34081    0.18527
  1   345     -6.33522    0.17926



Forces in eV/Ang:
  0 O    -0.00001   -0.01663    0.89883
  1 Pd    0.00019    0.00597   -0.15757
  2 Pd    0.00009    0.03912    0.34573
  3 O    -1.44092    0.00049   -0.73214
  4 O     1.44098    0.00036   -0.73206
  5 O    -0.00049   -0.03680   -1.20257
  6 O    -0.00032    0.00110    1.08550
  7 Pd   -0.00270    0.01380    0.27788
  8 Pd   -0.00163    0.09324    0.62214
  9 O    -1.17267    0.00637    0.07166
 10 O     1.17356    0.00698    0.07213
 11 O    -0.01058   -0.02103   -0.46218
 12 O     0.00125   -0.20293   -0.23495
 13 Pd   -0.01006    0.12787   -0.09569
 14 Pd   -0.00187   -0.01479    0.01357
 15 O    -0.04350    0.02123    0.00320
 16 O     0.04315    0.02758    0.00837
 17 O    -0.00776    0.13888   -0.75722
 18 O    -0.00198   -0.00271   -0.03360
 19 Pd    0.00630   -0.08331    0.00711
 20 Pd   -0.02082   -0.76408    0.66690
 21 O     0.03930   -0.06550   -0.15216
 22 O    -0.03673   -0.08318   -0.17722
 23 O    -0.00365    0.03590    0.08788
 24 O     0.00023    0.00339    0.87470
 25 Pd    0.00057   -0.04297   -0.16007
 26 Pd    0.00028    0.00089    0.34621
 27 O    -1.44875    0.01412   -0.73281
 28 O     1.44896    0.01401   -0.73241
 29 O    -0.00176    0.00749   -1.14972
 30 O    -0.00032   -0.00132    1.13920
 31 Pd    0.00589   -0.02662    0.26832
 32 Pd   -0.00425   -0.03972    0.35224
 33 O    -1.19132   -0.02410    0.06381
 34 O     1.19222   -0.02270    0.05694
 35 O    -0.00539    0.01650   -0.50111
 36 O     0.02053    0.00529    0.31743
 37 Pd    0.01073   -0.10809   -0.04199
 38 Pd    0.00480   -0.00921    0.01262
 39 O    -0.00607    0.03444    0.02454
 40 O    -0.02266   -0.01056    0.02318
 41 O    -0.00784   -0.02413   -0.15108
 42 O    -0.00208   -0.00948    0.01257
 43 Pd   -0.00738    0.01485   -0.27769
 44 Pd    0.01752    0.20895   -0.96556
 45 O    -0.03348    0.17648    0.47179
 46 O     0.05751    0.19506    0.47220
 47 O     0.00765   -0.05947    0.24426
 48 O    -0.00063    0.01360    0.89443
 49 Pd    0.00065    0.03642   -0.15891
 50 Pd   -0.00031   -0.03976    0.34142
 51 O    -1.45007   -0.01468   -0.73406
 52 O     1.45023   -0.01458   -0.73387
 53 O    -0.00039    0.03085   -1.17694
 54 O     0.00120   -0.00104    1.09685
 55 Pd   -0.00371    0.01610    0.25214
 56 Pd   -0.00073   -0.05596    0.43607
 57 O    -1.20259    0.01513    0.07285
 58 O     1.20408    0.01328    0.07413
 59 O    -0.00854   -0.00599   -0.44263
 60 O    -0.00090    0.22715   -0.06945
 61 Pd    0.01031   -0.06237   -0.11864
 62 Pd   -0.00285   -0.00698    0.00136
 63 O     0.01878   -0.01103    0.00500
 64 O    -0.01632    0.00110    0.00825
 65 O     0.00154   -0.01659   -0.02487
 66 O    -0.00155    0.05249   -0.02979
 67 Pd   -0.00062    0.06305   -0.13397
 68 Pd   -0.00701    0.09461    0.09017
 69 O    -0.01987   -0.30452    0.30145
 70 O     0.02746   -0.30405    0.29723
 71 O     0.00686    0.01114    0.04509
 72 N     0.02585    0.15137    0.33975
 73 N    -0.03215    0.71162   -0.84623
 74 O    -0.06872   -0.18031   -0.00242
 75 H     0.03344    0.09958    0.70952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214123    1.437265   23.405698    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232305    2.562811   23.687772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.231813    3.325686   24.852372    ( 0.0000,  0.0000,  0.0000)
  75 H      3.182079    4.199911   24.394158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:55:16  -3.53   +inf  -349.832614    3      1      
iter:   2  06:59:46  -3.20  -2.75  -351.602379    4      1      
iter:   3  07:04:19  -3.57  -1.94  -349.812734    3      1      
iter:   4  07:08:47  -4.14  -2.93  -349.800668    3      1      
iter:   5  07:13:09  -4.86  -3.85  -349.799755    2      1      
iter:   6  07:17:39  -5.24  -3.95  -349.799404    2      1      
iter:   7  07:22:12  -5.83  -4.04  -349.799558    2      1      
iter:   8  07:26:36  -6.03  -4.09  -349.799313    2      1      
iter:   9  07:30:58  -6.15  -3.93  -349.799131    2      1      
iter:  10  07:35:31  -6.30  -4.31  -349.799335    2      1      
iter:  11  07:40:03  -6.56  -4.48  -349.799247    2      1      
iter:  12  07:44:27  -6.94  -4.71  -349.799272    2      1      
iter:  13  07:48:50  -6.95  -4.78  -349.799398    2      1      
iter:  14  07:53:23  -7.36  -4.25  -349.799267    2      1      
iter:  15  07:57:55  -7.33  -4.90  -349.799251    2      1      
iter:  16  08:02:23  -7.67  -4.89  -349.799321    2      1      

Converged after 16 iterations.

Dipole moment: (-55.291248, -37.162378, 0.586010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.491371
Potential:     -252.831919
External:        +0.000000
XC:            -164.291316
Entropy (-ST):   -2.121561
Local:          +21.893323
--------------------------
Free energy:   -350.860102
Extrapolated:  -349.799321

Fermi level: -6.36849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.41880    0.13849
  0   343     -6.41631    0.13719
  0   344     -6.39935    0.12812
  0   345     -6.37409    0.11422

  1   342     -6.37761    0.23235
  1   343     -6.35784    0.21040
  1   344     -6.33492    0.18527
  1   345     -6.32923    0.17916



Forces in eV/Ang:
  0 O    -0.00001   -0.01665    0.89882
  1 Pd    0.00019    0.00585   -0.15814
  2 Pd    0.00008    0.03909    0.34473
  3 O    -1.44107    0.00050   -0.73238
  4 O     1.44112    0.00038   -0.73229
  5 O    -0.00049   -0.03684   -1.20272
  6 O    -0.00030    0.00104    1.08313
  7 Pd   -0.00269    0.01378    0.27661
  8 Pd   -0.00164    0.09313    0.62062
  9 O    -1.17272    0.00627    0.07126
 10 O     1.17360    0.00689    0.07172
 11 O    -0.01058   -0.02110   -0.46254
 12 O     0.00127   -0.20315   -0.23375
 13 Pd   -0.00988    0.12659   -0.09675
 14 Pd   -0.00187   -0.01472    0.01398
 15 O    -0.04334    0.02114    0.00321
 16 O     0.04300    0.02749    0.00848
 17 O    -0.00806    0.13906   -0.75171
 18 O    -0.00195   -0.00260   -0.03301
 19 Pd    0.00628   -0.08347    0.00695
 20 Pd   -0.02283   -0.76569    0.65162
 21 O     0.03849   -0.06370   -0.15014
 22 O    -0.03559   -0.08060   -0.17484
 23 O    -0.00327    0.03601    0.08964
 24 O     0.00023    0.00336    0.87466
 25 Pd    0.00058   -0.04283   -0.16067
 26 Pd    0.00029    0.00084    0.34524
 27 O    -1.44890    0.01406   -0.73305
 28 O     1.44912    0.01395   -0.73265
 29 O    -0.00178    0.00747   -1.15050
 30 O    -0.00032   -0.00131    1.13693
 31 Pd    0.00590   -0.02670    0.26708
 32 Pd   -0.00427   -0.03940    0.35176
 33 O    -1.19137   -0.02408    0.06341
 34 O     1.19227   -0.02269    0.05653
 35 O    -0.00538    0.01653   -0.50134
 36 O     0.02056    0.00651    0.31605
 37 Pd    0.01088   -0.10705   -0.04317
 38 Pd    0.00480   -0.00920    0.01322
 39 O    -0.00586    0.03442    0.02474
 40 O    -0.02288   -0.01058    0.02337
 41 O    -0.00780   -0.02421   -0.14943
 42 O    -0.00209   -0.00953    0.01299
 43 Pd   -0.00739    0.01503   -0.27913
 44 Pd    0.01747    0.21116   -0.96482
 45 O    -0.03519    0.17575    0.47760
 46 O     0.05929    0.19395    0.47898
 47 O     0.00803   -0.05995    0.24550
 48 O    -0.00064    0.01363    0.89449
 49 Pd    0.00066    0.03646   -0.15946
 50 Pd   -0.00030   -0.03970    0.34047
 51 O    -1.45022   -0.01463   -0.73430
 52 O     1.45038   -0.01453   -0.73411
 53 O    -0.00041    0.03085   -1.17764
 54 O     0.00120   -0.00100    1.09467
 55 Pd   -0.00370    0.01614    0.25087
 56 Pd   -0.00074   -0.05597    0.43532
 57 O    -1.20257    0.01522    0.07238
 58 O     1.20406    0.01337    0.07365
 59 O    -0.00856   -0.00593   -0.44293
 60 O    -0.00088    0.22663   -0.07040
 61 Pd    0.01030   -0.06271   -0.11899
 62 Pd   -0.00284   -0.00696    0.00187
 63 O     0.01869   -0.01096    0.00495
 64 O    -0.01624    0.00117    0.00830
 65 O     0.00145   -0.01644   -0.02397
 66 O    -0.00144    0.05241   -0.02952
 67 Pd   -0.00064    0.06320   -0.13342
 68 Pd   -0.00675    0.09374    0.09150
 69 O    -0.02032   -0.30484    0.30151
 70 O     0.02780   -0.30448    0.29749
 71 O     0.00693    0.01122    0.04593
 72 N     0.03900    0.10503    0.35886
 73 N    -0.04015    0.79025   -0.85261
 74 O    -0.07744   -0.17829   -0.01496
 75 H     0.04371    0.07045    0.70626

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214839    1.433612   23.409477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233891    2.557587   23.692520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238913    3.326621   24.854269    ( 0.0000,  0.0000,  0.0000)
  75 H      3.180393    4.200031   24.393815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:16:30  -3.55   +inf  -349.823388    3      1      
iter:   2  08:21:03  -3.20  -2.75  -351.641574    3      1      
iter:   3  08:25:29  -3.58  -1.92  -349.795070    3      1      
iter:   4  08:29:53  -4.28  -3.44  -349.792690    2      1      
iter:   5  08:34:24  -4.90  -3.56  -349.791688    3      1      
iter:   6  08:38:57  -5.49  -3.71  -349.791626    3      1      
iter:   7  08:43:18  -5.72  -4.18  -349.791401    2      1      
iter:   8  08:47:43  -5.91  -4.21  -349.791284    2      1      
iter:   9  08:52:16  -6.09  -4.36  -349.791402    2      1      
iter:  10  08:56:48  -6.33  -4.37  -349.791248    2      1      
iter:  11  09:01:12  -6.89  -4.32  -349.791340    2      1      
iter:  12  09:05:34  -6.98  -4.52  -349.791372    2      1      
iter:  13  09:10:06  -6.83  -4.65  -349.791275    2      1      
iter:  14  09:14:38  -7.20  -4.76  -349.791334    2      1      
iter:  15  09:19:03  -7.72  -4.85  -349.791286    2      1      

Converged after 15 iterations.

Dipole moment: (-55.292741, -37.170538, 0.593498) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.586657
Potential:     -252.917593
External:        +0.000000
XC:            -164.292572
Entropy (-ST):   -2.121895
Local:          +21.893170
--------------------------
Free energy:   -350.852233
Extrapolated:  -349.791286

Fermi level: -6.36170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.41213    0.13855
  0   343     -6.40959    0.13722
  0   344     -6.39266    0.12818
  0   345     -6.36732    0.11423

  1   342     -6.37071    0.23223
  1   343     -6.35088    0.21022
  1   344     -6.32828    0.18544
  1   345     -6.32271    0.17944



Forces in eV/Ang:
  0 O    -0.00001   -0.01662    0.89872
  1 Pd    0.00020    0.00587   -0.15685
  2 Pd    0.00008    0.03920    0.34574
  3 O    -1.44093    0.00060   -0.73233
  4 O     1.44099    0.00048   -0.73224
  5 O    -0.00050   -0.03681   -1.20218
  6 O    -0.00030    0.00115    1.08667
  7 Pd   -0.00268    0.01400    0.27800
  8 Pd   -0.00165    0.09319    0.62142
  9 O    -1.17279    0.00641    0.07157
 10 O     1.17367    0.00702    0.07203
 11 O    -0.01058   -0.02096   -0.46251
 12 O     0.00128   -0.20316   -0.23222
 13 Pd   -0.00971    0.12558   -0.09827
 14 Pd   -0.00188   -0.01446    0.01319
 15 O    -0.04315    0.02123    0.00323
 16 O     0.04279    0.02758    0.00841
 17 O    -0.00814    0.13931   -0.74605
 18 O    -0.00198   -0.00251   -0.03382
 19 Pd    0.00598   -0.08424    0.00421
 20 Pd   -0.02374   -0.76768    0.62496
 21 O     0.03815   -0.06257   -0.14923
 22 O    -0.03488   -0.07929   -0.17433
 23 O    -0.00366    0.03578    0.09176
 24 O     0.00023    0.00326    0.87452
 25 Pd    0.00059   -0.04270   -0.15931
 26 Pd    0.00029    0.00072    0.34629
 27 O    -1.44881    0.01403   -0.73295
 28 O     1.44902    0.01392   -0.73254
 29 O    -0.00179    0.00740   -1.15059
 30 O    -0.00032   -0.00141    1.14051
 31 Pd    0.00591   -0.02679    0.26846
 32 Pd   -0.00429   -0.03927    0.35363
 33 O    -1.19149   -0.02412    0.06376
 34 O     1.19238   -0.02274    0.05689
 35 O    -0.00539    0.01641   -0.50123
 36 O     0.02058    0.00744    0.31527
 37 Pd    0.01106   -0.10613   -0.04518
 38 Pd    0.00482   -0.00928    0.01273
 39 O    -0.00562    0.03436    0.02460
 40 O    -0.02315   -0.01063    0.02328
 41 O    -0.00775   -0.02423   -0.15137
 42 O    -0.00210   -0.00947    0.01205
 43 Pd   -0.00798    0.01565   -0.28369
 44 Pd    0.01776    0.21427   -0.96921
 45 O    -0.03671    0.17492    0.48197
 46 O     0.06103    0.19305    0.48307
 47 O     0.00811   -0.06010    0.24640
 48 O    -0.00064    0.01368    0.89427
 49 Pd    0.00067    0.03635   -0.15821
 50 Pd   -0.00030   -0.03966    0.34138
 51 O    -1.45008   -0.01472   -0.73426
 52 O     1.45025   -0.01461   -0.73407
 53 O    -0.00041    0.03084   -1.17762
 54 O     0.00119   -0.00099    1.09849
 55 Pd   -0.00369    0.01598    0.25229
 56 Pd   -0.00075   -0.05599    0.43702
 57 O    -1.20257    0.01514    0.07265
 58 O     1.20406    0.01328    0.07391
 59 O    -0.00858   -0.00593   -0.44276
 60 O    -0.00093    0.22613   -0.07076
 61 Pd    0.01029   -0.06324   -0.12012
 62 Pd   -0.00284   -0.00705    0.00155
 63 O     0.01866   -0.01105    0.00492
 64 O    -0.01621    0.00108    0.00815
 65 O     0.00135   -0.01640   -0.02542
 66 O    -0.00129    0.05227   -0.03040
 67 Pd   -0.00078    0.06346   -0.13523
 68 Pd   -0.00648    0.09256    0.08960
 69 O    -0.02082   -0.30476    0.30104
 70 O     0.02826   -0.30437    0.29699
 71 O     0.00693    0.01136    0.04658
 72 N     0.06647   -0.00904    0.38465
 73 N    -0.02881    0.89686   -0.82998
 74 O    -0.07889   -0.18511   -0.01755
 75 H     0.05411    0.03494    0.70165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215508    1.429654   23.412693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235251    2.551863   23.697026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245653    3.327501   24.855975    ( 0.0000,  0.0000,  0.0000)
  75 H      3.178588    4.200431   24.393418    ( 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  09:39:21  -3.58   +inf  -349.784572    2      1      
iter:   2  09:43:53  -4.32  -3.60  -349.800659    3      1      
iter:   3  09:48:14  -4.68  -2.93  -349.789811    3      1      
iter:   4  09:52:38  -5.11  -3.05  -349.783795    3      1      
iter:   5  09:57:11  -5.63  -3.71  -349.782842    3      1      
iter:   6  10:01:29  -5.92  -4.23  -349.782754    2      1      
iter:   7  10:06:04  -5.96  -4.25  -349.782764    2      1      
iter:   8  10:10:30  -5.91  -4.40  -349.782816    2      1      
iter:   9  10:14:54  -6.43  -4.36  -349.782805    2      1      
iter:  10  10:19:24  -6.47  -3.71  -349.782862    2      1      
iter:  11  10:23:57  -6.79  -4.51  -349.782714    2      1      
iter:  12  10:28:22  -7.09  -4.46  -349.782772    2      1      
iter:  13  10:32:46  -6.94  -4.75  -349.782752    2      1      
iter:  14  10:37:16  -7.12  -4.89  -349.782739    2      1      
iter:  15  10:41:49  -7.38  -4.96  -349.782666    2      1      
iter:  16  10:46:16  -7.62  -4.41  -349.782777    2      1      

Converged after 16 iterations.

Dipole moment: (-55.294004, -37.179647, 0.601549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.638003
Potential:     -252.963912
External:        +0.000000
XC:            -164.288725
Entropy (-ST):   -2.122021
Local:          +21.892868
--------------------------
Free energy:   -350.843787
Extrapolated:  -349.782777

Fermi level: -6.35533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.40579    0.13857
  0   343     -6.40324    0.13723
  0   344     -6.38664    0.12836
  0   345     -6.36117    0.11436

  1   342     -6.36447    0.23238
  1   343     -6.34469    0.21041
  1   344     -6.32186    0.18537
  1   345     -6.31627    0.17937



Forces in eV/Ang:
  0 O    -0.00001   -0.01673    0.89840
  1 Pd    0.00020    0.00527   -0.15716
  2 Pd    0.00007    0.03898    0.34535
  3 O    -1.44131    0.00034   -0.73229
  4 O     1.44136    0.00022   -0.73220
  5 O    -0.00052   -0.03679   -1.20204
  6 O    -0.00029    0.00091    1.08322
  7 Pd   -0.00266    0.01368    0.27597
  8 Pd   -0.00166    0.09276    0.61916
  9 O    -1.17277    0.00604    0.07070
 10 O     1.17364    0.00666    0.07116
 11 O    -0.01058   -0.02126   -0.46393
 12 O     0.00134   -0.20351   -0.23163
 13 Pd   -0.00950    0.12406   -0.10071
 14 Pd   -0.00189   -0.01462    0.01242
 15 O    -0.04291    0.02097    0.00286
 16 O     0.04254    0.02732    0.00812
 17 O    -0.00841    0.13968   -0.74309
 18 O    -0.00200   -0.00241   -0.03333
 19 Pd    0.00597   -0.08496    0.00324
 20 Pd   -0.02571   -0.76959    0.60391
 21 O     0.03844   -0.06160   -0.14642
 22 O    -0.03500   -0.07781   -0.17120
 23 O    -0.00323    0.03574    0.09467
 24 O     0.00023    0.00339    0.87425
 25 Pd    0.00060   -0.04237   -0.15970
 26 Pd    0.00029    0.00101    0.34602
 27 O    -1.44912    0.01411   -0.73303
 28 O     1.44934    0.01400   -0.73262
 29 O    -0.00183    0.00735   -1.15106
 30 O    -0.00033   -0.00102    1.13673
 31 Pd    0.00591   -0.02673    0.26645
 32 Pd   -0.00431   -0.03846    0.35249
 33 O    -1.19140   -0.02397    0.06291
 34 O     1.19229   -0.02261    0.05603
 35 O    -0.00540    0.01678   -0.50265
 36 O     0.02063    0.00864    0.31356
 37 Pd    0.01115   -0.10498   -0.04800
 38 Pd    0.00485   -0.00897    0.01210
 39 O    -0.00522    0.03446    0.02421
 40 O    -0.02355   -0.01054    0.02290
 41 O    -0.00786   -0.02426   -0.15343
 42 O    -0.00207   -0.00949    0.01228
 43 Pd   -0.00794    0.01604   -0.28564
 44 Pd    0.01773    0.21717   -0.96862
 45 O    -0.03800    0.17430    0.48752
 46 O     0.06239    0.19210    0.48955
 47 O     0.00856   -0.06045    0.24853
 48 O    -0.00064    0.01364    0.89414
 49 Pd    0.00068    0.03665   -0.15841
 50 Pd   -0.00030   -0.03976    0.34121
 51 O    -1.45048   -0.01452   -0.73414
 52 O     1.45065   -0.01441   -0.73395
 53 O    -0.00042    0.03080   -1.17809
 54 O     0.00119   -0.00114    1.09430
 55 Pd   -0.00368    0.01620    0.25029
 56 Pd   -0.00076   -0.05617    0.43558
 57 O    -1.20249    0.01539    0.07172
 58 O     1.20398    0.01352    0.07297
 59 O    -0.00855   -0.00603   -0.44431
 60 O    -0.00091    0.22570   -0.07218
 61 Pd    0.01026   -0.06351   -0.12220
 62 Pd   -0.00288   -0.00711    0.00084
 63 O     0.01881   -0.01093    0.00442
 64 O    -0.01635    0.00120    0.00774
 65 O     0.00126   -0.01639   -0.02633
 66 O    -0.00142    0.05221   -0.03019
 67 Pd   -0.00081    0.06389   -0.13499
 68 Pd   -0.00623    0.09116    0.09007
 69 O    -0.02071   -0.30429    0.30181
 70 O     0.02804   -0.30401    0.29803
 71 O     0.00699    0.01148    0.04794
 72 N     0.07730   -0.13614    0.36030
 73 N    -0.03135    1.01216   -0.80108
 74 O    -0.07825   -0.17489   -0.02409
 75 H     0.06461   -0.01615    0.69959

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.215356    1.425771   23.413618    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235642    2.544618   23.700738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251546    3.328569   24.857079    ( 0.0000,  0.0000,  0.0000)
  75 H      3.176384    4.201292   24.392889    ( 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  11:09:33  -3.56   +inf  -349.850298    3      1      
iter:   2  11:14:00  -2.85  -2.57  -353.773117    3      1      
iter:   3  11:18:33  -3.23  -1.77  -349.809201    4      1      
iter:   4  11:23:08  -3.75  -2.77  -349.775483    3      1      
iter:   5  11:27:32  -4.50  -3.59  -349.772921    3      1      
iter:   6  11:31:56  -5.02  -3.65  -349.772347    3      1      
iter:   7  11:36:27  -5.44  -4.02  -349.772105    2      1      
iter:   8  11:41:00  -5.90  -4.25  -349.771952    2      1      
iter:   9  11:45:23  -6.05  -4.25  -349.772181    2      1      
iter:  10  11:49:47  -6.06  -3.88  -349.771795    2      1      
iter:  11  11:54:21  -6.22  -4.29  -349.771835    2      1      
iter:  12  11:58:50  -6.43  -4.51  -349.771818    2      1      
iter:  13  12:03:13  -6.68  -4.65  -349.771930    2      1      
iter:  14  12:07:40  -6.92  -4.54  -349.771775    2      1      
iter:  15  12:12:13  -7.23  -4.74  -349.771844    2      1      
iter:  16  12:16:44  -7.61  -4.60  -349.771791    2      1      

Converged after 16 iterations.

Dipole moment: (-55.295567, -37.190207, 0.610050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.818449
Potential:     -253.117358
External:        +0.000000
XC:            -164.303511
Entropy (-ST):   -2.122235
Local:          +21.891746
--------------------------
Free energy:   -350.832909
Extrapolated:  -349.771791

Fermi level: -6.34760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.39819    0.13863
  0   343     -6.39555    0.13725
  0   344     -6.37897    0.12840
  0   345     -6.35342    0.11435

  1   342     -6.35674    0.23237
  1   343     -6.33690    0.21035
  1   344     -6.31437    0.18564
  1   345     -6.30879    0.17964



Forces in eV/Ang:
  0 O    -0.00001   -0.01656    0.89802
  1 Pd    0.00020    0.00575   -0.15644
  2 Pd    0.00007    0.03933    0.34501
  3 O    -1.44093    0.00075   -0.73309
  4 O     1.44098    0.00064   -0.73300
  5 O    -0.00051   -0.03678   -1.20193
  6 O    -0.00027    0.00129    1.08888
  7 Pd   -0.00266    0.01417    0.27833
  8 Pd   -0.00167    0.09308    0.62062
  9 O    -1.17296    0.00643    0.07167
 10 O     1.17383    0.00705    0.07214
 11 O    -0.01059   -0.02085   -0.46260
 12 O     0.00126   -0.20341   -0.22945
 13 Pd   -0.00938    0.12337   -0.10024
 14 Pd   -0.00183   -0.01418    0.01370
 15 O    -0.04268    0.02131    0.00374
 16 O     0.04234    0.02763    0.00899
 17 O    -0.00891    0.13953   -0.73323
 18 O    -0.00186   -0.00235   -0.03326
 19 Pd    0.00599   -0.08582    0.00157
 20 Pd   -0.02705   -0.77146    0.56652
 21 O     0.03781   -0.06051   -0.14460
 22 O    -0.03454   -0.07690   -0.17028
 23 O    -0.00340    0.03599    0.09847
 24 O     0.00023    0.00312    0.87379
 25 Pd    0.00061   -0.04235   -0.15884
 26 Pd    0.00029    0.00055    0.34561
 27 O    -1.44885    0.01399   -0.73365
 28 O     1.44907    0.01387   -0.73325
 29 O    -0.00185    0.00723   -1.15176
 30 O    -0.00031   -0.00156    1.14270
 31 Pd    0.00592   -0.02689    0.26870
 32 Pd   -0.00433   -0.03864    0.35522
 33 O    -1.19171   -0.02405    0.06395
 34 O     1.19258   -0.02269    0.05706
 35 O    -0.00537    0.01624   -0.50105
 36 O     0.02070    0.00987    0.31268
 37 Pd    0.01137   -0.10407   -0.04779
 38 Pd    0.00485   -0.00926    0.01353
 39 O    -0.00495    0.03426    0.02506
 40 O    -0.02388   -0.01070    0.02392
 41 O    -0.00755   -0.02429   -0.15051
 42 O    -0.00216   -0.00942    0.01221
 43 Pd   -0.00828    0.01687   -0.28800
 44 Pd    0.01797    0.22045   -0.96960
 45 O    -0.03966    0.17427    0.49417
 46 O     0.06395    0.19191    0.49653
 47 O     0.00883   -0.06111    0.25065
 48 O    -0.00064    0.01371    0.89352
 49 Pd    0.00069    0.03619   -0.15775
 50 Pd   -0.00030   -0.03961    0.34058
 51 O    -1.45009   -0.01482   -0.73501
 52 O     1.45026   -0.01472   -0.73482
 53 O    -0.00044    0.03087   -1.17855
 54 O     0.00119   -0.00096    1.10110
 55 Pd   -0.00368    0.01584    0.25274
 56 Pd   -0.00076   -0.05615    0.43816
 57 O    -1.20261    0.01508    0.07260
 58 O     1.20410    0.01320    0.07385
 59 O    -0.00865   -0.00589   -0.44262
 60 O    -0.00092    0.22476   -0.07239
 61 Pd    0.01028   -0.06421   -0.12089
 62 Pd   -0.00282   -0.00718    0.00238
 63 O     0.01840   -0.01114    0.00524
 64 O    -0.01596    0.00099    0.00849
 65 O     0.00126   -0.01627   -0.02535
 66 O    -0.00082    0.05206   -0.03039
 67 Pd   -0.00082    0.06381   -0.13505
 68 Pd   -0.00598    0.08998    0.09074
 69 O    -0.02190   -0.30506    0.30257
 70 O     0.02913   -0.30486    0.29886
 71 O     0.00704    0.01169    0.05002
 72 N     0.08778   -0.36025    0.37357
 73 N    -0.00957    1.26261   -0.71911
 74 O    -0.09768   -0.18968   -0.04582
 75 H     0.07339   -0.07568    0.68675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214389    1.419767   23.413291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236096    2.536673   23.705217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256624    3.329287   24.857037    ( 0.0000,  0.0000,  0.0000)
  75 H      3.173651    4.202832   24.392811    ( 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  12:41:48  -3.48   +inf  -349.828574    3      1      
iter:   2  12:46:17  -2.95  -2.63  -353.206867    3      1      
iter:   3  12:50:40  -3.33  -1.80  -349.769125    3      1      
iter:   4  12:55:09  -3.97  -3.04  -349.762610    3      1      
iter:   5  12:59:43  -4.65  -3.58  -349.760392    3      1      
iter:   6  13:04:13  -5.05  -3.70  -349.759537    2      1      
iter:   7  13:08:32  -5.38  -3.94  -349.759461    2      1      
iter:   8  13:13:02  -5.86  -4.24  -349.759351    2      1      
iter:   9  13:17:35  -5.95  -4.34  -349.759236    2      1      
iter:  10  13:22:03  -6.20  -4.25  -349.759343    2      1      
iter:  11  13:26:24  -6.60  -4.35  -349.759205    2      1      
iter:  12  13:30:56  -6.94  -4.51  -349.759344    2      1      
iter:  13  13:35:29  -6.96  -4.37  -349.759327    2      1      
iter:  14  13:39:56  -7.09  -4.49  -349.759205    2      1      
iter:  15  13:44:20  -7.29  -4.64  -349.759252    2      1      
iter:  16  13:48:50  -7.75  -4.99  -349.759267    2      1      

Converged after 16 iterations.

Dipole moment: (-55.297121, -37.203331, 0.624005) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.795557
Potential:     -253.100721
External:        +0.000000
XC:            -164.283596
Entropy (-ST):   -2.122318
Local:          +21.890652
--------------------------
Free energy:   -350.820426
Extrapolated:  -349.759267

Fermi level: -6.33618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.38685    0.13868
  0   343     -6.38418    0.13728
  0   344     -6.36805    0.12867
  0   345     -6.34224    0.11448

  1   342     -6.34536    0.23242
  1   343     -6.32548    0.21034
  1   344     -6.30292    0.18560
  1   345     -6.29745    0.17972



Forces in eV/Ang:
  0 O    -0.00000   -0.01659    0.89714
  1 Pd    0.00020    0.00530   -0.15598
  2 Pd    0.00006    0.03919    0.34527
  3 O    -1.44079    0.00057   -0.73280
  4 O     1.44084    0.00045   -0.73271
  5 O    -0.00052   -0.03672   -1.20161
  6 O    -0.00028    0.00117    1.08576
  7 Pd   -0.00264    0.01406    0.27647
  8 Pd   -0.00166    0.09287    0.61918
  9 O    -1.17292    0.00621    0.07092
 10 O     1.17378    0.00684    0.07138
 11 O    -0.01058   -0.02097   -0.46365
 12 O     0.00131   -0.20377   -0.22962
 13 Pd   -0.00915    0.12262   -0.10369
 14 Pd   -0.00182   -0.01410    0.01164
 15 O    -0.04267    0.02118    0.00323
 16 O     0.04227    0.02749    0.00847
 17 O    -0.00887    0.14011   -0.73193
 18 O    -0.00194   -0.00206   -0.03295
 19 Pd    0.00590   -0.08695   -0.00168
 20 Pd   -0.02859   -0.77016    0.54076
 21 O     0.04076   -0.06098   -0.14322
 22 O    -0.03803   -0.07841   -0.17048
 23 O    -0.00372    0.03638    0.10252
 24 O     0.00023    0.00314    0.87293
 25 Pd    0.00061   -0.04204   -0.15842
 26 Pd    0.00029    0.00073    0.34595
 27 O    -1.44871    0.01404   -0.73339
 28 O     1.44892    0.01393   -0.73298
 29 O    -0.00187    0.00716   -1.15178
 30 O    -0.00033   -0.00134    1.13939
 31 Pd    0.00592   -0.02688    0.26692
 32 Pd   -0.00435   -0.03802    0.35465
 33 O    -1.19165   -0.02396    0.06325
 34 O     1.19252   -0.02260    0.05637
 35 O    -0.00539    0.01639   -0.50223
 36 O     0.02072    0.01067    0.31109
 37 Pd    0.01144   -0.10347   -0.05221
 38 Pd    0.00489   -0.00924    0.01165
 39 O    -0.00471    0.03433    0.02435
 40 O    -0.02411   -0.01062    0.02309
 41 O    -0.00786   -0.02489   -0.15561
 42 O    -0.00207   -0.00958    0.01239
 43 Pd   -0.00873    0.01744   -0.29178
 44 Pd    0.01837    0.22464   -0.97216
 45 O    -0.03982    0.17408    0.49921
 46 O     0.06435    0.19171    0.50168
 47 O     0.00924   -0.06168    0.25280
 48 O    -0.00064    0.01368    0.89269
 49 Pd    0.00071    0.03639   -0.15724
 50 Pd   -0.00030   -0.03968    0.34096
 51 O    -1.44997   -0.01469   -0.73464
 52 O     1.45014   -0.01458   -0.73446
 53 O    -0.00046    0.03079   -1.17860
 54 O     0.00118   -0.00109    1.09761
 55 Pd   -0.00367    0.01591    0.25087
 56 Pd   -0.00077   -0.05630    0.43706
 57 O    -1.20256    0.01523    0.07185
 58 O     1.20405    0.01335    0.07308
 59 O    -0.00856   -0.00595   -0.44384
 60 O    -0.00089    0.22492   -0.07403
 61 Pd    0.01026   -0.06502   -0.12448
 62 Pd   -0.00291   -0.00711    0.00061
 63 O     0.01862   -0.01112    0.00476
 64 O    -0.01619    0.00101    0.00804
 65 O     0.00135   -0.01613   -0.02742
 66 O    -0.00130    0.05208   -0.03037
 67 Pd   -0.00093    0.06403   -0.13594
 68 Pd   -0.00584    0.08804    0.08884
 69 O    -0.02110   -0.30483    0.30415
 70 O     0.02825   -0.30472    0.30055
 71 O     0.00709    0.01167    0.05137
 72 N     0.11327   -0.35050    0.42226
 73 N     0.00325    1.31065   -0.71765
 74 O    -0.11732   -0.19514   -0.03256
 75 H     0.08428   -0.15084    0.66378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213837    1.413146   23.414886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238148    2.527739   23.711306    ( 0.0000,  0.0000,  0.0000)
  74 O      3.263388    3.329061   24.857060    ( 0.0000,  0.0000,  0.0000)
  75 H      3.170915    4.203869   24.394378    ( 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  14:13:34  -3.36   +inf  -349.763730    3      1      
iter:   2  14:18:06  -3.42  -2.89  -350.721734    3      1      
iter:   3  14:22:22  -3.74  -2.06  -349.749334    3      1      
iter:   4  14:26:56  -4.40  -3.16  -349.748169    3      1      
iter:   5  14:31:18  -5.12  -3.45  -349.745450    3      1      
iter:   6  14:35:43  -5.43  -3.94  -349.745274    2      1      
iter:   7  14:40:15  -5.77  -3.95  -349.745467    2      1      
iter:   8  14:44:46  -5.97  -4.04  -349.745229    2      1      
iter:   9  14:49:08  -5.87  -4.09  -349.745102    2      1      
iter:  10  14:53:34  -6.06  -4.32  -349.745235    2      1      
iter:  11  14:58:06  -6.50  -4.51  -349.745059    3      1      
iter:  12  15:02:38  -6.77  -4.28  -349.745147    2      1      
iter:  13  15:06:58  -6.94  -4.24  -349.745258    2      1      
iter:  14  15:11:24  -6.98  -4.44  -349.745186    2      1      
iter:  15  15:15:57  -7.13  -4.69  -349.745139    2      1      
iter:  16  15:20:25  -7.45  -4.80  -349.745206    2      1      

Converged after 16 iterations.

Dipole moment: (-55.298400, -37.218933, 0.642447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.797857
Potential:     -253.092127
External:        +0.000000
XC:            -164.280632
Entropy (-ST):   -2.122327
Local:          +21.890859
--------------------------
Free energy:   -350.806370
Extrapolated:  -349.745206

Fermi level: -6.32093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.37169    0.13872
  0   343     -6.36901    0.13732
  0   344     -6.35324    0.12890
  0   345     -6.32727    0.11463

  1   342     -6.33026    0.23257
  1   343     -6.31038    0.21051
  1   344     -6.28769    0.18562
  1   345     -6.28226    0.17977



Forces in eV/Ang:
  0 O    -0.00000   -0.01678    0.89670
  1 Pd    0.00020    0.00470   -0.15555
  2 Pd    0.00006    0.03889    0.34486
  3 O    -1.44128    0.00029   -0.73283
  4 O     1.44133    0.00017   -0.73274
  5 O    -0.00053   -0.03674   -1.20075
  6 O    -0.00026    0.00084    1.08406
  7 Pd   -0.00262    0.01376    0.27609
  8 Pd   -0.00167    0.09223    0.61797
  9 O    -1.17305    0.00586    0.07099
 10 O     1.17390    0.00649    0.07145
 11 O    -0.01058   -0.02136   -0.46353
 12 O     0.00133   -0.20442   -0.22727
 13 Pd   -0.00897    0.12156   -0.10487
 14 Pd   -0.00184   -0.01433    0.01174
 15 O    -0.04247    0.02103    0.00334
 16 O     0.04208    0.02733    0.00869
 17 O    -0.00904    0.14045   -0.72770
 18 O    -0.00197   -0.00193   -0.03197
 19 Pd    0.00607   -0.08807   -0.00286
 20 Pd   -0.03137   -0.77064    0.52064
 21 O     0.04164   -0.05999   -0.13989
 22 O    -0.03911   -0.07770   -0.16799
 23 O    -0.00331    0.03671    0.10808
 24 O     0.00023    0.00326    0.87245
 25 Pd    0.00062   -0.04178   -0.15813
 26 Pd    0.00030    0.00104    0.34556
 27 O    -1.44909    0.01407   -0.73363
 28 O     1.44930    0.01396   -0.73322
 29 O    -0.00190    0.00703   -1.15168
 30 O    -0.00033   -0.00100    1.13759
 31 Pd    0.00593   -0.02693    0.26661
 32 Pd   -0.00436   -0.03697    0.35494
 33 O    -1.19167   -0.02395    0.06332
 34 O     1.19254   -0.02260    0.05643
 35 O    -0.00539    0.01680   -0.50193
 36 O     0.02075    0.01233    0.31063
 37 Pd    0.01153   -0.10278   -0.05396
 38 Pd    0.00492   -0.00879    0.01184
 39 O    -0.00425    0.03426    0.02462
 40 O    -0.02458   -0.01070    0.02336
 41 O    -0.00777   -0.02501   -0.15584
 42 O    -0.00209   -0.00963    0.01312
 43 Pd   -0.00863    0.01782   -0.29373
 44 Pd    0.01834    0.22764   -0.96921
 45 O    -0.04196    0.17336    0.50863
 46 O     0.06688    0.19080    0.51221
 47 O     0.00989   -0.06239    0.25705
 48 O    -0.00064    0.01370    0.89247
 49 Pd    0.00072    0.03680   -0.15682
 50 Pd   -0.00029   -0.03968    0.34071
 51 O    -1.45049   -0.01442   -0.73462
 52 O     1.45067   -0.01432   -0.73444
 53 O    -0.00047    0.03084   -1.17857
 54 O     0.00118   -0.00109    1.09509
 55 Pd   -0.00366    0.01620    0.25055
 56 Pd   -0.00078   -0.05641    0.43705
 57 O    -1.20263    0.01560    0.07182
 58 O     1.20413    0.01372    0.07304
 59 O    -0.00857   -0.00597   -0.44367
 60 O    -0.00088    0.22454   -0.07427
 61 Pd    0.01023   -0.06551   -0.12520
 62 Pd   -0.00296   -0.00717    0.00063
 63 O     0.01830   -0.01096    0.00478
 64 O    -0.01589    0.00117    0.00813
 65 O     0.00119   -0.01586   -0.02675
 66 O    -0.00121    0.05205   -0.02954
 67 Pd   -0.00097    0.06462   -0.13549
 68 Pd   -0.00575    0.08648    0.09044
 69 O    -0.02103   -0.30462    0.30494
 70 O     0.02807   -0.30459    0.30161
 71 O     0.00709    0.01180    0.05414
 72 N     0.14201   -0.35131    0.43377
 73 N    -0.01567    1.46027   -0.81440
 74 O    -0.12511   -0.18900   -0.01131
 75 H     0.09767   -0.22513    0.63019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.214290    1.404910   23.418718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241658    2.519856   23.718381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.271779    3.327908   24.856430    ( 0.0000,  0.0000,  0.0000)
  75 H      3.167914    4.202762   24.396921    ( 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  15:35:00  -3.24   +inf  -349.771347    3      1      
iter:   2  15:39:32  -3.12  -2.72  -351.829563    3      1      
iter:   3  15:43:56  -3.52  -1.90  -349.739505    3      1      
iter:   4  15:48:18  -4.12  -3.25  -349.736671    3      1      
iter:   5  15:52:49  -4.69  -3.42  -349.734230    3      1      
iter:   6  15:57:21  -5.15  -3.60  -349.733787    3      1      
iter:   7  16:01:44  -5.20  -3.92  -349.733489    2      1      
iter:   8  16:06:06  -5.57  -4.06  -349.733391    3      1      
iter:   9  16:10:38  -5.93  -4.14  -349.733473    2      1      
iter:  10  16:15:10  -6.20  -4.26  -349.733386    2      1      
iter:  11  16:19:31  -5.92  -4.15  -349.733197    3      1      
iter:  12  16:23:56  -6.33  -4.41  -349.733441    2      1      
iter:  13  16:28:28  -6.64  -4.28  -349.733253    2      1      
iter:  14  16:32:54  -7.14  -4.54  -349.733257    2      1      
iter:  15  16:37:17  -7.53  -4.88  -349.733268    2      1      

Converged after 15 iterations.

Dipole moment: (-55.299919, -37.232972, 0.660627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.694971
Potential:     -252.997541
External:        +0.000000
XC:            -164.261604
Entropy (-ST):   -2.122534
Local:          +21.892173
--------------------------
Free energy:   -350.794534
Extrapolated:  -349.733268

Fermi level: -6.30524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.35615    0.13880
  0   343     -6.35341    0.13736
  0   344     -6.33762    0.12894
  0   345     -6.31165    0.11467

  1   342     -6.31455    0.23256
  1   343     -6.29464    0.21045
  1   344     -6.27218    0.18582
  1   345     -6.26679    0.18002



Forces in eV/Ang:
  0 O    -0.00000   -0.01664    0.89644
  1 Pd    0.00020    0.00522   -0.15454
  2 Pd    0.00005    0.03916    0.34543
  3 O    -1.44130    0.00078   -0.73291
  4 O     1.44136    0.00067   -0.73281
  5 O    -0.00054   -0.03664   -1.20019
  6 O    -0.00025    0.00116    1.08617
  7 Pd   -0.00261    0.01447    0.27736
  8 Pd   -0.00168    0.09246    0.61867
  9 O    -1.17302    0.00647    0.07164
 10 O     1.17387    0.00710    0.07210
 11 O    -0.01059   -0.02096   -0.46273
 12 O     0.00133   -0.20442   -0.22492
 13 Pd   -0.00883    0.12135   -0.10546
 14 Pd   -0.00186   -0.01375    0.01190
 15 O    -0.04235    0.02137    0.00380
 16 O     0.04194    0.02768    0.00907
 17 O    -0.00883    0.14134   -0.72185
 18 O    -0.00197   -0.00174   -0.03228
 19 Pd    0.00622   -0.08870   -0.00654
 20 Pd   -0.03373   -0.77167    0.50795
 21 O     0.04165   -0.05850   -0.13994
 22 O    -0.03890   -0.07549   -0.16814
 23 O    -0.00271    0.03713    0.11092
 24 O     0.00022    0.00295    0.87206
 25 Pd    0.00063   -0.04193   -0.15702
 26 Pd    0.00030    0.00047    0.34606
 27 O    -1.44921    0.01381   -0.73356
 28 O     1.44942    0.01369   -0.73316
 29 O    -0.00189    0.00685   -1.15177
 30 O    -0.00032   -0.00154    1.14027
 31 Pd    0.00594   -0.02731    0.26785
 32 Pd   -0.00437   -0.03717    0.35697
 33 O    -1.19171   -0.02426    0.06398
 34 O     1.19257   -0.02292    0.05710
 35 O    -0.00540    0.01620   -0.50101
 36 O     0.02070    0.01396    0.31040
 37 Pd    0.01163   -0.10283   -0.05551
 38 Pd    0.00494   -0.00936    0.01262
 39 O    -0.00393    0.03402    0.02513
 40 O    -0.02492   -0.01096    0.02383
 41 O    -0.00770   -0.02524   -0.15659
 42 O    -0.00211   -0.00970    0.01298
 43 Pd   -0.00870    0.01806   -0.29962
 44 Pd    0.01853    0.23125   -0.97726
 45 O    -0.04384    0.17195    0.51485
 46 O     0.06925    0.18880    0.51975
 47 O     0.01041   -0.06246    0.25848
 48 O    -0.00064    0.01384    0.89188
 49 Pd    0.00072    0.03650   -0.15590
 50 Pd   -0.00029   -0.03939    0.34099
 51 O    -1.45042   -0.01467   -0.73482
 52 O     1.45060   -0.01456   -0.73464
 53 O    -0.00046    0.03085   -1.17853
 54 O     0.00118   -0.00086    1.09834
 55 Pd   -0.00365    0.01582    0.25189
 56 Pd   -0.00079   -0.05610    0.43873
 57 O    -1.20249    0.01532    0.07239
 58 O     1.20399    0.01343    0.07361
 59 O    -0.00859   -0.00572   -0.44268
 60 O    -0.00095    0.22409   -0.07387
 61 Pd    0.01019   -0.06646   -0.12529
 62 Pd   -0.00296   -0.00700    0.00144
 63 O     0.01856   -0.01118    0.00529
 64 O    -0.01614    0.00095    0.00857
 65 O     0.00119   -0.01588   -0.02737
 66 O    -0.00104    0.05192   -0.02977
 67 Pd   -0.00110    0.06498   -0.13806
 68 Pd   -0.00565    0.08509    0.08692
 69 O    -0.02131   -0.30529    0.30446
 70 O     0.02828   -0.30523    0.30121
 71 O     0.00713    0.01140    0.05451
 72 N     0.17362   -0.15951    0.58824
 73 N    -0.01926    1.37059   -0.91231
 74 O    -0.12190   -0.24944    0.05400
 75 H     0.10405   -0.23469    0.57677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.216187    1.398652   23.427914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246095    2.513426   23.725264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.281450    3.324389   24.855768    ( 0.0000,  0.0000,  0.0000)
  75 H      3.164526    4.198735   24.399093    ( 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  17:12:30  -3.19   +inf  -349.746586    3      1      
iter:   2  17:17:02  -3.51  -2.98  -350.329226    4      1      
iter:   3  17:21:32  -3.75  -2.16  -349.765880    3      1      
iter:   4  17:25:53  -4.32  -2.71  -349.733198    3      1      
iter:   5  17:30:18  -4.95  -3.29  -349.728001    3      1      
iter:   6  17:34:50  -5.42  -3.67  -349.727086    2      1      
iter:   7  17:39:19  -5.60  -3.81  -349.726939    2      1      
iter:   8  17:43:40  -5.60  -4.04  -349.727065    2      1      
iter:   9  17:48:07  -5.60  -3.99  -349.726592    3      1      
iter:  10  17:52:39  -5.75  -3.89  -349.726700    2      1      
iter:  11  17:57:08  -6.05  -4.45  -349.726701    2      1      
iter:  12  18:01:30  -6.26  -4.15  -349.726770    2      1      
iter:  13  18:05:56  -6.38  -4.13  -349.726599    2      1      
iter:  14  18:10:28  -6.47  -4.55  -349.726739    2      1      
iter:  15  18:14:55  -6.95  -4.55  -349.726612    2      1      
iter:  16  18:19:17  -7.33  -4.62  -349.726657    2      1      
iter:  17  18:23:45  -7.61  -4.90  -349.726631    2      1      

Converged after 17 iterations.

Dipole moment: (-55.301553, -37.245705, 0.678089) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396746.134741)

Kinetic:        +46.906358
Potential:     -253.151586
External:        +0.000000
XC:            -164.316456
Entropy (-ST):   -2.122664
Local:          +21.896385
--------------------------
Free energy:   -350.787963
Extrapolated:  -349.726631

Fermi level: -6.29048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.34153    0.13888
  0   343     -6.33872    0.13741
  0   344     -6.32315    0.12911
  0   345     -6.29711    0.11480

  1   342     -6.29978    0.23255
  1   343     -6.27985    0.21042
  1   344     -6.25748    0.18588
  1   345     -6.25219    0.18020



Forces in eV/Ang:
  0 O    -0.00000   -0.01677    0.89613
  1 Pd    0.00021    0.00399   -0.15372
  2 Pd    0.00005    0.03888    0.34569
  3 O    -1.44120    0.00011   -0.73293
  4 O     1.44125   -0.00001   -0.73283
  5 O    -0.00056   -0.03663   -1.19985
  6 O    -0.00024    0.00083    1.08692
  7 Pd   -0.00261    0.01360    0.27670
  8 Pd   -0.00171    0.09186    0.61721
  9 O    -1.17313    0.00555    0.07125
 10 O     1.17397    0.00619    0.07170
 11 O    -0.01058   -0.02133   -0.46379
 12 O     0.00142   -0.20502   -0.22351
 13 Pd   -0.00864    0.11933   -0.10796
 14 Pd   -0.00191   -0.01389    0.01062
 15 O    -0.04234    0.02086    0.00366
 16 O     0.04193    0.02716    0.00894
 17 O    -0.00879    0.14294   -0.71843
 18 O    -0.00202   -0.00157   -0.03199
 19 Pd    0.00615   -0.08944   -0.00818
 20 Pd   -0.03560   -0.78164    0.49382
 21 O     0.03994   -0.05575   -0.13638
 22 O    -0.03622   -0.07104   -0.16300
 23 O    -0.00197    0.03746    0.11390
 24 O     0.00022    0.00324    0.87201
 25 Pd    0.00065   -0.04100   -0.15634
 26 Pd    0.00030    0.00127    0.34665
 27 O    -1.44903    0.01426   -0.73375
 28 O     1.44925    0.01414   -0.73333
 29 O    -0.00190    0.00674   -1.15251
 30 O    -0.00033   -0.00067    1.13977
 31 Pd    0.00594   -0.02680    0.26723
 32 Pd   -0.00438   -0.03551    0.35723
 33 O    -1.19175   -0.02368    0.06361
 34 O     1.19260   -0.02235    0.05673
 35 O    -0.00542    0.01703   -0.50204
 36 O     0.02071    0.01600    0.30816
 37 Pd    0.01168   -0.10179   -0.05855
 38 Pd    0.00497   -0.00858    0.01136
 39 O    -0.00374    0.03429    0.02481
 40 O    -0.02511   -0.01071    0.02355
 41 O    -0.00781   -0.02524   -0.15927
 42 O    -0.00208   -0.00983    0.01296
 43 Pd   -0.00877    0.01865   -0.30454
 44 Pd    0.01859    0.23514   -0.97822
 45 O    -0.04547    0.17027    0.52225
 46 O     0.07127    0.18665    0.52859
 47 O     0.01098   -0.06312    0.26165
 48 O    -0.00064    0.01363    0.89201
 49 Pd    0.00073    0.03686   -0.15487
 50 Pd   -0.00029   -0.03991    0.34170
 51 O    -1.45052   -0.01441   -0.73453
 52 O     1.45069   -0.01430   -0.73435
 53 O    -0.00044    0.03078   -1.17921
 54 O     0.00117   -0.00140    1.09728
 55 Pd   -0.00364    0.01611    0.25108
 56 Pd   -0.00080   -0.05681    0.43830
 57 O    -1.20262    0.01566    0.07186
 58 O     1.20413    0.01377    0.07309
 59 O    -0.00858   -0.00623   -0.44382
 60 O    -0.00100    0.22351   -0.07545
 61 Pd    0.01016   -0.06692   -0.12766
 62 Pd   -0.00301   -0.00754   -0.00002
 63 O     0.01812   -0.01104    0.00488
 64 O    -0.01570    0.00108    0.00817
 65 O     0.00107   -0.01551   -0.02884
 66 O    -0.00100    0.05178   -0.02959
 67 Pd   -0.00124    0.06592   -0.13931
 68 Pd   -0.00539    0.08384    0.08657
 69 O    -0.02156   -0.30478    0.30449
 70 O     0.02845   -0.30473    0.30152
 71 O     0.00719    0.01146    0.05574
 72 N     0.13639   -0.17673    0.46755
 73 N    -0.05917    1.37265   -0.94891
 74 O    -0.12855   -0.21691    0.13497
 75 H     0.11471   -0.22923    0.54585

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          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      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 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      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 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      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.219187    1.392301   23.440485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250946    2.511287   23.731895    ( 0.0000,  0.0000,  0.0000)
  74 O      3.291538    3.319589   24.855034    ( 0.0000,  0.0000,  0.0000)
  75 H      3.160901    4.190077   24.401184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:57  -3.08   +inf  -349.749560    3      1      
iter:   2  18:57:25  -3.36  -2.88  -350.669038    4      1      
iter:   3  19:01:58  -3.71  -2.07  -349.737650    3      1      
iter:   4  19:06:27  -4.29  -2.99  -349.730560    3      1      
iter:   5  19:10:52  -4.82  -3.49  -349.727800    3      1      
iter:   6  19:15:19  -5.00  -3.80  -349.726972    2      1      
iter:   7  19:19:52  -5.18  -4.00  -349.727491    2      1      
iter:   8  19:24:24  -5.52  -3.68  -349.727269    2      1      
iter:   9  19:28:47  -5.67  -3.64  -349.726657    3      1      
iter:  10  19:33:12  -5.79  -4.07  -349.727089    3      1      
iter:  11  19:37:45  -5.86  -4.04  -349.726662    3      1      
iter:  12  19:42:16  -5.86  -4.18  -349.726655    2      1      
iter:  13  19:46:38  -5.75  -4.18  -349.726790    2      1      
iter:  14  19:51:01  -6.06  -4.13  -349.726614    2      1      
iter:  15  19:55:33  -6.50  -4.42  -349.726561    2      1      
iter:  16  20:00:04  -6.80  -4.56  -349.726757    2      1      
