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

User:   hao@node032.cluster
Date:   Tue Mar  1 18:02:46 2022
Arch:   x86_64
Pid:    18219
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: 96.22 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

                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.225439    1.502722   23.353539    ( 0.0000,  0.0000,  0.0000)
  73 N      3.182822    1.627057   24.448804    ( 0.0000,  0.0000,  0.0000)
  74 O      2.871018    4.091979   23.794266    ( 0.0000,  0.0000,  0.0000)
  75 H      3.767682    4.002800   24.134193    ( 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  18:08:36  +0.97   +inf  -616.406640    4      1      
iter:   2  18:13:00  -0.01  -0.95  -522.086224    38     1      
iter:   3  18:17:23  +0.67  -1.02  -1010.574947    39     1      
iter:   4  18:21:45  -0.00  -0.84  -428.440520    38     1      
iter:   5  18:26:01  -0.12  -1.17  -411.103239    38     1      
iter:   6  18:30:23  -0.80  -1.19  -386.745159    37     1      
iter:   7  18:34:50  -1.45  -1.27  -378.635532    35     1      
iter:   8  18:39:16  -1.40  -1.31  -364.066863    4      1      
iter:   9  18:43:43  -1.81  -1.38  -360.353591    3      1      
iter:  10  18:48:14  -1.68  -1.43  -355.717954    3      1      
iter:  11  18:52:33  -1.92  -1.48  -358.217044    3      1      
iter:  12  18:57:00  -2.40  -1.47  -356.093310    4      1      
iter:  13  19:01:27  -1.88  -1.52  -365.428363    3      1      
iter:  14  19:05:54  -2.11  -1.43  -353.541738    3      1      
iter:  15  19:10:22  -2.15  -1.58  -352.332221    4      1      
iter:  16  19:14:48  -1.90  -1.72  -351.981491    4      1      
iter:  17  19:19:14  -1.93  -1.88  -352.411043    4      1      
iter:  18  19:23:35  -2.19  -1.90  -351.976119    3      1      
iter:  19  19:28:00  -2.32  -1.98  -351.266050    4      1      
iter:  20  19:32:28  -2.45  -2.05  -351.331066    4      1      
iter:  21  19:36:57  -2.54  -2.11  -350.972936    3      1      
iter:  22  19:41:23  -2.82  -2.25  -350.881861    3      1      
iter:  23  19:45:47  -3.11  -2.28  -350.924038    3      1      
iter:  24  19:50:08  -3.39  -2.24  -350.852629    3      1      
iter:  25  19:54:32  -3.29  -2.35  -350.899216    3      1      
iter:  26  19:58:58  -3.49  -2.27  -350.990401    3      1      
iter:  27  20:03:24  -3.67  -2.22  -350.958033    3      1      
iter:  28  20:07:50  -3.31  -2.24  -351.163744    4      1      
iter:  29  20:12:16  -3.01  -2.15  -350.896180    3      1      
iter:  30  20:16:39  -3.24  -2.32  -350.733314    4      1      
iter:  31  20:20:57  -3.73  -2.56  -350.679877    4      1      
iter:  32  20:25:22  -4.27  -2.86  -350.689009    3      1      
iter:  33  20:29:46  -4.40  -2.76  -350.682319    3      1      
iter:  34  20:34:11  -5.28  -2.86  -350.681528    2      1      
iter:  35  20:38:34  -5.35  -2.88  -350.682049    2      1      
iter:  36  20:42:57  -4.89  -2.89  -350.680647    3      1      
iter:  37  20:47:14  -4.55  -2.92  -350.680286    3      1      
iter:  38  20:51:38  -5.19  -3.01  -350.684487    3      1      
iter:  39  20:56:07  -4.80  -2.90  -350.682072    3      1      
iter:  40  21:00:34  -4.73  -3.14  -350.681896    2      1      
iter:  41  21:04:57  -4.87  -3.50  -350.682008    3      1      
iter:  42  21:09:22  -4.92  -3.43  -350.681214    2      1      
iter:  43  21:13:47  -5.80  -3.67  -350.680847    2      1      
iter:  44  21:18:07  -6.10  -3.74  -350.681040    2      1      
iter:  45  21:22:30  -6.09  -3.72  -350.680665    2      1      
iter:  46  21:26:55  -5.71  -3.82  -350.681335    3      1      
iter:  47  21:31:21  -6.03  -3.82  -350.681340    2      1      
iter:  48  21:35:46  -6.31  -3.78  -350.681106    2      1      
iter:  49  21:40:55  -6.37  -3.86  -350.680783    2      1      
iter:  50  21:45:12  -6.29  -3.92  -350.681171    2      1      
iter:  51  21:49:22  -6.31  -3.84  -350.680848    2      1      
iter:  52  21:53:38  -6.76  -3.87  -350.680752    2      1      
iter:  53  21:57:53  -6.46  -3.92  -350.680877    2      1      
iter:  54  22:02:07  -6.38  -3.85  -350.680898    2      1      
iter:  55  22:06:09  -6.55  -3.86  -350.680424    2      1      
iter:  56  22:10:02  -6.62  -3.93  -350.680889    2      1      
iter:  57  22:13:39  -6.98  -3.86  -350.680824    2      1      
iter:  58  22:17:19  -7.17  -3.88  -350.680518    2      1      
iter:  59  22:21:00  -7.01  -3.98  -350.681099    2      1      
iter:  60  22:24:41  -6.99  -3.81  -350.680728    2      1      
iter:  61  22:28:22  -6.80  -3.86  -350.680600    2      1      
iter:  62  22:32:02  -6.93  -3.93  -350.680720    2      1      
iter:  63  22:35:44  -7.48  -3.92  -350.680814    2      1      
iter:  64  22:39:25  -6.98  -3.89  -350.680136    2      1      
iter:  65  22:43:06  -7.23  -3.95  -350.680578    2      1      
iter:  66  22:46:47  -7.43  -4.00  -350.680568    2      1      

Converged after 66 iterations.

Dipole moment: (-55.048010, -37.487645, -0.068843) |e|*Ang

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

Kinetic:        +43.591237
Potential:     -253.135718
External:        +0.000000
XC:            -161.942721
Entropy (-ST):   -2.140781
Local:          +21.877025
--------------------------
Free energy:   -351.750958
Extrapolated:  -350.680568

Fermi level: -6.91831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.96301    0.13553
  0   343     -6.95041    0.12879
  0   344     -6.91796    0.11091
  0   345     -6.86778    0.08362

  1   342     -6.92505    0.22971
  1   343     -6.90779    0.21054
  1   344     -6.88267    0.18304
  1   345     -6.87531    0.17516



Forces in eV/Ang:
  0 O     0.00008   -0.01978    0.90972
  1 Pd    0.00068    0.00033   -0.17079
  2 Pd    0.00030    0.03915    0.35178
  3 O    -1.43916    0.00016   -0.72969
  4 O     1.43927    0.00004   -0.72954
  5 O    -0.00152   -0.04237   -1.19821
  6 O    -0.00054    0.00223    1.07540
  7 Pd   -0.00267    0.01631    0.27995
  8 Pd   -0.00239    0.11173    0.61535
  9 O    -1.17561    0.00357    0.07683
 10 O     1.17623    0.00421    0.07665
 11 O    -0.00979   -0.02143   -0.46433
 12 O     0.00303   -0.12366   -0.19410
 13 Pd   -0.00393   -0.03545   -0.04064
 14 Pd   -0.00302   -0.01466    0.00281
 15 O    -0.01270    0.01811    0.00428
 16 O     0.01274    0.02331    0.00849
 17 O    -0.00761    0.03961    0.09538
 18 O    -0.00266   -0.00130   -0.03330
 19 Pd   -0.00330   -0.05661    0.00669
 20 Pd   -0.04052   -0.13907    0.06501
 21 O     0.09977   -0.15525   -0.15169
 22 O    -0.08900   -0.16641   -0.16598
 23 O    -0.01936   -0.00813    0.01229
 24 O     0.00044    0.00512    0.88353
 25 Pd    0.00032   -0.02793   -0.17387
 26 Pd    0.00037   -0.00018    0.35360
 27 O    -1.44727    0.01380   -0.72798
 28 O     1.44759    0.01371   -0.72769
 29 O    -0.00180    0.00982   -1.19569
 30 O    -0.00072   -0.00121    1.12766
 31 Pd    0.00621   -0.02952    0.27261
 32 Pd   -0.00404   -0.04241    0.42661
 33 O    -1.19385   -0.02189    0.06184
 34 O     1.19444   -0.02074    0.05510
 35 O    -0.00498    0.01678   -0.49352
 36 O     0.01914   -0.02009    0.18608
 37 Pd    0.03299   -0.01039   -0.01031
 38 Pd    0.00347   -0.01087    0.01736
 39 O     0.01425    0.03819    0.02399
 40 O    -0.04282   -0.00669    0.01684
 41 O    -0.00698    0.10849    0.13433
 42 O    -0.00324   -0.00250   -0.00268
 43 Pd    0.06024    0.05778   -0.03385
 44 Pd   -0.20516   -0.31617    0.25803
 45 O     0.00655    0.18088    0.20451
 46 O     0.01069    0.15807    0.08966
 47 O    -0.07478   -0.03673    0.00283
 48 O    -0.00072    0.01602    0.90364
 49 Pd    0.00062    0.02622   -0.17110
 50 Pd   -0.00013   -0.03871    0.35153
 51 O    -1.44922   -0.01422   -0.72882
 52 O     1.44933   -0.01398   -0.72869
 53 O    -0.00116    0.03419   -1.18782
 54 O     0.00097   -0.00209    1.08148
 55 Pd   -0.00345    0.01731    0.25677
 56 Pd   -0.00143   -0.07416    0.43554
 57 O    -1.20003    0.01498    0.07212
 58 O     1.20138    0.01309    0.07350
 59 O    -0.00762   -0.00577   -0.44566
 60 O    -0.00098    0.16035   -0.09062
 61 Pd    0.02136    0.02449   -0.04590
 62 Pd   -0.00237   -0.00993    0.00900
 63 O     0.02236   -0.00765    0.00347
 64 O    -0.01891    0.00441    0.00416
 65 O    -0.00273   -0.01469    0.02240
 66 O    -0.00415    0.04384   -0.03362
 67 Pd    0.01726   -0.02393    0.01544
 68 Pd   -0.01800   -0.09842    0.03417
 69 O    -0.03203   -0.21619    0.19494
 70 O     0.04598   -0.19177    0.15918
 71 O     0.00396    0.03119   -0.00318
 72 N     0.07098    0.08055    0.11614
 73 N     0.02973   -0.45372    0.09005
 74 O    -0.63128    0.95851   -1.10909
 75 H     0.86712    0.20463    0.24938

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.224492    1.501692   23.355946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.183872    1.626231   24.447422    ( 0.0000,  0.0000,  0.0000)
  74 O      2.868715    4.089871   23.795182    ( 0.0000,  0.0000,  0.0000)
  75 H      3.765206    4.002900   24.137730    ( 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  22:56:32  -3.76   +inf  -351.026075    4      1      
iter:   2  23:00:38  -2.15  -2.23  -366.356525    37     1      
iter:   3  23:04:43  -2.39  -1.52  -351.775187    35     1      
iter:   4  23:08:48  -2.93  -2.08  -350.927570    34     1      
iter:   5  23:12:51  -3.53  -2.47  -350.820077    3      1      
iter:   6  23:16:55  -3.79  -2.60  -350.704565    3      1      
iter:   7  23:20:59  -3.88  -3.14  -350.698788    3      1      
iter:   8  23:25:02  -4.06  -2.88  -350.678562    3      1      
iter:   9  23:29:06  -4.87  -3.62  -350.679135    3      1      
iter:  10  23:33:09  -5.47  -3.66  -350.678885    3      1      
iter:  11  23:37:13  -5.68  -3.75  -350.678075    3      1      
iter:  12  23:41:19  -5.99  -3.82  -350.679960    3      1      
iter:  13  23:45:22  -6.15  -3.53  -350.679979    2      1      
iter:  14  23:49:26  -5.85  -3.47  -350.677811    3      1      
iter:  15  23:53:30  -5.58  -3.85  -350.677045    3      1      
iter:  16  23:57:35  -6.24  -4.44  -350.677091    2      1      
iter:  17  00:01:40  -6.34  -4.33  -350.676771    2      1      
iter:  18  00:05:45  -6.93  -4.27  -350.676955    2      1      
iter:  19  00:09:43  -6.91  -4.51  -350.677201    2      1      
iter:  20  00:13:43  -6.89  -4.36  -350.677025    2      1      
iter:  21  00:17:47  -7.08  -4.66  -350.676970    2      1      
iter:  22  00:21:51  -7.40  -4.89  -350.677005    2      1      

Converged after 22 iterations.

Dipole moment: (-55.045501, -37.487313, -0.068651) |e|*Ang

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

Kinetic:        +43.289261
Potential:     -252.815891
External:        +0.000000
XC:            -161.970194
Entropy (-ST):   -2.141127
Local:          +21.890383
--------------------------
Free energy:   -351.747568
Extrapolated:  -350.677005

Fermi level: -6.91852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.96319    0.13553
  0   343     -6.95051    0.12874
  0   344     -6.91813    0.11089
  0   345     -6.86815    0.08370

  1   342     -6.92534    0.22979
  1   343     -6.90805    0.21060
  1   344     -6.88293    0.18309
  1   345     -6.87549    0.17513



Forces in eV/Ang:
  0 O     0.00008   -0.01969    0.91605
  1 Pd    0.00068    0.00010   -0.16879
  2 Pd    0.00030    0.03900    0.34339
  3 O    -1.44142    0.00006   -0.73127
  4 O     1.44153   -0.00006   -0.73110
  5 O    -0.00149   -0.04238   -1.20021
  6 O    -0.00053    0.00217    1.07682
  7 Pd   -0.00270    0.01606    0.27851
  8 Pd   -0.00236    0.11148    0.61328
  9 O    -1.17664    0.00347    0.07743
 10 O     1.17726    0.00409    0.07724
 11 O    -0.00988   -0.02151   -0.46525
 12 O     0.00317   -0.12363   -0.19449
 13 Pd   -0.00397   -0.03476   -0.04075
 14 Pd   -0.00308   -0.01478    0.00245
 15 O    -0.01354    0.01803    0.00369
 16 O     0.01358    0.02332    0.00867
 17 O    -0.00783    0.03992    0.09695
 18 O    -0.00263   -0.00117   -0.03402
 19 Pd   -0.00292   -0.05652   -0.00193
 20 Pd   -0.04204   -0.14096    0.06912
 21 O     0.09524   -0.15505   -0.15513
 22 O    -0.08483   -0.16677   -0.17008
 23 O    -0.01946   -0.00735    0.00557
 24 O     0.00043    0.00514    0.88998
 25 Pd    0.00032   -0.02788   -0.17202
 26 Pd    0.00036   -0.00001    0.34519
 27 O    -1.44947    0.01382   -0.72961
 28 O     1.44979    0.01374   -0.72932
 29 O    -0.00178    0.00982   -1.19798
 30 O    -0.00071   -0.00114    1.12901
 31 Pd    0.00620   -0.02954    0.27130
 32 Pd   -0.00401   -0.04203    0.42392
 33 O    -1.19481   -0.02181    0.06249
 34 O     1.19539   -0.02067    0.05570
 35 O    -0.00502    0.01683   -0.49445
 36 O     0.01927   -0.01919    0.18475
 37 Pd    0.03350   -0.01030   -0.00950
 38 Pd    0.00339   -0.01081    0.01700
 39 O     0.01387    0.03841    0.02373
 40 O    -0.04262   -0.00638    0.01773
 41 O    -0.00737    0.10914    0.13276
 42 O    -0.00302   -0.00276   -0.00272
 43 Pd    0.06024    0.05773   -0.03995
 44 Pd   -0.20586   -0.31743    0.26093
 45 O     0.00425    0.18101    0.20299
 46 O     0.01237    0.15843    0.08760
 47 O    -0.07551   -0.03577   -0.00469
 48 O    -0.00073    0.01591    0.91016
 49 Pd    0.00063    0.02642   -0.16912
 50 Pd   -0.00013   -0.03871    0.34321
 51 O    -1.45150   -0.01414   -0.73038
 52 O     1.45161   -0.01389   -0.73025
 53 O    -0.00118    0.03421   -1.19006
 54 O     0.00101   -0.00209    1.08254
 55 Pd   -0.00348    0.01757    0.25525
 56 Pd   -0.00144   -0.07420    0.43348
 57 O    -1.20097    0.01500    0.07258
 58 O     1.20232    0.01313    0.07395
 59 O    -0.00778   -0.00576   -0.44662
 60 O    -0.00073    0.15927   -0.09111
 61 Pd    0.02132    0.02425   -0.04565
 62 Pd   -0.00223   -0.00988    0.00877
 63 O     0.02159   -0.00778    0.00308
 64 O    -0.01820    0.00414    0.00464
 65 O    -0.00274   -0.01518    0.02186
 66 O    -0.00431    0.04390   -0.03393
 67 Pd    0.01748   -0.02425    0.00763
 68 Pd   -0.01808   -0.09844    0.03664
 69 O    -0.03560   -0.21651    0.19263
 70 O     0.04950   -0.19254    0.15663
 71 O     0.00413    0.02985   -0.00986
 72 N     0.08881    0.02302   -0.40479
 73 N     0.00738   -0.39543    0.64646
 74 O    -0.60740    0.97298   -1.11602
 75 H     0.83952    0.20871    0.24746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.223174    1.499740   23.355816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.185328    1.625332   24.449428    ( 0.0000,  0.0000,  0.0000)
  74 O      2.865453    4.086553   23.796762    ( 0.0000,  0.0000,  0.0000)
  75 H      3.760971    4.003121   24.143110    ( 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  00:48:57  -3.89   +inf  -350.681414    3      1      
iter:   2  00:53:00  -3.97  -3.11  -350.866460    3      1      
iter:   3  00:57:05  -4.26  -2.40  -350.680342    3      1      
iter:   4  01:01:10  -4.80  -2.94  -350.673671    3      1      
iter:   5  01:05:13  -5.54  -3.74  -350.672501    3      1      
iter:   6  01:09:19  -5.85  -3.66  -350.672134    2      1      
iter:   7  01:13:25  -5.91  -3.71  -350.672392    3      1      
iter:   8  01:17:29  -5.82  -4.01  -350.672232    3      1      
iter:   9  01:21:34  -5.76  -3.96  -350.672742    3      1      
iter:  10  01:25:37  -6.45  -4.22  -350.672873    2      1      
iter:  11  01:29:39  -6.91  -4.37  -350.672609    2      1      
iter:  12  01:33:42  -6.65  -4.43  -350.672748    2      1      
iter:  13  01:37:48  -6.70  -4.58  -350.672884    2      1      
iter:  14  01:41:52  -7.07  -4.37  -350.672716    2      1      
iter:  15  01:45:57  -7.34  -4.71  -350.672682    2      1      
iter:  16  01:49:58  -7.41  -4.91  -350.672776    2      1      

Converged after 16 iterations.

Dipole moment: (-55.045586, -37.488558, -0.066207) |e|*Ang

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

Kinetic:        +42.891165
Potential:     -252.483337
External:        +0.000000
XC:            -161.897063
Entropy (-ST):   -2.141578
Local:          +21.887248
--------------------------
Free energy:   -351.743565
Extrapolated:  -350.672776

Fermi level: -6.91653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.96120    0.13552
  0   343     -6.94853    0.12874
  0   344     -6.91623    0.11095
  0   345     -6.86629    0.08377

  1   342     -6.92333    0.22977
  1   343     -6.90603    0.21056
  1   344     -6.88089    0.18304
  1   345     -6.87347    0.17510



Forces in eV/Ang:
  0 O     0.00008   -0.01969    0.91546
  1 Pd    0.00068    0.00012   -0.16800
  2 Pd    0.00030    0.03901    0.34570
  3 O    -1.44161    0.00008   -0.73060
  4 O     1.44172   -0.00004   -0.73044
  5 O    -0.00147   -0.04236   -1.19963
  6 O    -0.00053    0.00209    1.07584
  7 Pd   -0.00269    0.01612    0.27767
  8 Pd   -0.00238    0.11127    0.61213
  9 O    -1.17658    0.00352    0.07719
 10 O     1.17721    0.00413    0.07699
 11 O    -0.00987   -0.02150   -0.46578
 12 O     0.00306   -0.12514   -0.19495
 13 Pd   -0.00377   -0.03356   -0.04130
 14 Pd   -0.00305   -0.01477    0.00191
 15 O    -0.01321    0.01809    0.00386
 16 O     0.01320    0.02332    0.00888
 17 O    -0.00736    0.04000    0.09518
 18 O    -0.00262   -0.00135   -0.03491
 19 Pd   -0.00265   -0.05669   -0.00313
 20 Pd   -0.04438   -0.14126    0.06807
 21 O     0.09561   -0.15496   -0.15624
 22 O    -0.08594   -0.16815   -0.17258
 23 O    -0.01972   -0.00784    0.00759
 24 O     0.00043    0.00514    0.88937
 25 Pd    0.00032   -0.02797   -0.17124
 26 Pd    0.00036   -0.00005    0.34747
 27 O    -1.44968    0.01380   -0.72895
 28 O     1.45000    0.01371   -0.72866
 29 O    -0.00177    0.00982   -1.19737
 30 O    -0.00071   -0.00110    1.12806
 31 Pd    0.00622   -0.02954    0.27048
 32 Pd   -0.00403   -0.04203    0.42281
 33 O    -1.19474   -0.02189    0.06227
 34 O     1.19532   -0.02074    0.05549
 35 O    -0.00502    0.01681   -0.49505
 36 O     0.01920   -0.01836    0.18497
 37 Pd    0.03361   -0.01072   -0.01029
 38 Pd    0.00345   -0.01080    0.01621
 39 O     0.01376    0.03833    0.02380
 40 O    -0.04252   -0.00646    0.01789
 41 O    -0.00712    0.10851    0.13101
 42 O    -0.00292   -0.00292   -0.00341
 43 Pd    0.05981    0.05771   -0.04191
 44 Pd   -0.20634   -0.31622    0.24828
 45 O     0.00371    0.18058    0.20242
 46 O     0.01298    0.15852    0.08439
 47 O    -0.07559   -0.03480   -0.00563
 48 O    -0.00073    0.01590    0.90954
 49 Pd    0.00064    0.02648   -0.16837
 50 Pd   -0.00012   -0.03869    0.34548
 51 O    -1.45169   -0.01414   -0.72975
 52 O     1.45180   -0.01390   -0.72961
 53 O    -0.00117    0.03420   -1.18951
 54 O     0.00100   -0.00204    1.08159
 55 Pd   -0.00348    0.01753    0.25443
 56 Pd   -0.00145   -0.07402    0.43266
 57 O    -1.20083    0.01503    0.07238
 58 O     1.20219    0.01316    0.07374
 59 O    -0.00776   -0.00575   -0.44720
 60 O    -0.00079    0.15983   -0.09230
 61 Pd    0.02141    0.02382   -0.04703
 62 Pd   -0.00227   -0.00992    0.00817
 63 O     0.02147   -0.00774    0.00311
 64 O    -0.01812    0.00424    0.00468
 65 O    -0.00248   -0.01462    0.02155
 66 O    -0.00445    0.04432   -0.03476
 67 Pd    0.01770   -0.02429    0.00481
 68 Pd   -0.01817   -0.09751    0.03504
 69 O    -0.03606   -0.21643    0.19123
 70 O     0.04978   -0.19258    0.15528
 71 O     0.00418    0.02960   -0.01001
 72 N     0.08444    0.05484   -0.11094
 73 N     0.01906   -0.44328    0.32314
 74 O    -0.59757    0.97346   -1.11406
 75 H     0.82932    0.20734    0.25162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.221440    1.497249   23.356495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.187388    1.623684   24.451350    ( 0.0000,  0.0000,  0.0000)
  74 O      2.861162    4.082142   23.798836    ( 0.0000,  0.0000,  0.0000)
  75 H      3.754974    4.003596   24.150400    ( 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  02:20:15  -3.67   +inf  -350.741151    3      1      
iter:   2  02:24:19  -2.81  -2.55  -355.055577    3      1      
iter:   3  02:28:21  -3.19  -1.76  -350.736480    4      1      
iter:   4  02:32:24  -3.82  -2.67  -350.678316    4      1      
iter:   5  02:36:26  -4.42  -3.16  -350.669389    2      1      
iter:   6  02:40:30  -4.74  -3.46  -350.666946    3      1      
iter:   7  02:44:34  -5.41  -3.95  -350.666785    2      1      
iter:   8  02:48:37  -5.74  -4.15  -350.666232    3      1      
iter:   9  02:52:41  -5.88  -4.22  -350.666063    2      1      
iter:  10  02:56:44  -6.13  -3.82  -350.666297    3      1      
iter:  11  03:00:45  -6.38  -4.18  -350.666865    3      1      
iter:  12  03:04:44  -6.43  -3.93  -350.666279    3      1      
iter:  13  03:08:42  -6.33  -4.40  -350.666334    2      1      
iter:  14  03:12:41  -6.77  -4.53  -350.666443    2      1      
iter:  15  03:16:39  -7.30  -4.32  -350.666324    2      1      
iter:  16  03:20:36  -7.88  -4.47  -350.666366    2      1      

Converged after 16 iterations.

Dipole moment: (-55.045285, -37.488475, -0.065914) |e|*Ang

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

Kinetic:        +42.553971
Potential:     -252.199244
External:        +0.000000
XC:            -161.840413
Entropy (-ST):   -2.141972
Local:          +21.890305
--------------------------
Free energy:   -351.737353
Extrapolated:  -350.666366

Fermi level: -6.91646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.96110    0.13551
  0   343     -6.94842    0.12872
  0   344     -6.91617    0.11095
  0   345     -6.86626    0.08379

  1   342     -6.92324    0.22976
  1   343     -6.90593    0.21053
  1   344     -6.88085    0.18307
  1   345     -6.87343    0.17513



Forces in eV/Ang:
  0 O     0.00009   -0.01970    0.91446
  1 Pd    0.00069   -0.00010   -0.16847
  2 Pd    0.00031    0.03887    0.34334
  3 O    -1.44109   -0.00002   -0.73040
  4 O     1.44120   -0.00014   -0.73023
  5 O    -0.00148   -0.04235   -1.19961
  6 O    -0.00055    0.00187    1.07460
  7 Pd   -0.00268    0.01598    0.27778
  8 Pd   -0.00239    0.11088    0.61234
  9 O    -1.17630    0.00337    0.07760
 10 O     1.17692    0.00399    0.07740
 11 O    -0.00984   -0.02163   -0.46419
 12 O     0.00302   -0.12562   -0.19399
 13 Pd   -0.00361   -0.03321   -0.04011
 14 Pd   -0.00307   -0.01479    0.00402
 15 O    -0.01297    0.01807    0.00436
 16 O     0.01295    0.02325    0.00925
 17 O    -0.00667    0.04093    0.09810
 18 O    -0.00274   -0.00101   -0.03388
 19 Pd   -0.00278   -0.05606    0.00175
 20 Pd   -0.04653   -0.13920    0.08206
 21 O     0.09728   -0.15339   -0.15340
 22 O    -0.08840   -0.16921   -0.17242
 23 O    -0.02120   -0.00726    0.01054
 24 O     0.00043    0.00519    0.88831
 25 Pd    0.00032   -0.02801   -0.17181
 26 Pd    0.00037    0.00007    0.34510
 27 O    -1.44912    0.01379   -0.72884
 28 O     1.44943    0.01371   -0.72854
 29 O    -0.00179    0.00984   -1.19688
 30 O    -0.00074   -0.00092    1.12689
 31 Pd    0.00625   -0.02957    0.27074
 32 Pd   -0.00406   -0.04180    0.42262
 33 O    -1.19443   -0.02190    0.06273
 34 O     1.19501   -0.02076    0.05595
 35 O    -0.00502    0.01693   -0.49361
 36 O     0.01917   -0.01902    0.18734
 37 Pd    0.03391   -0.01043   -0.00874
 38 Pd    0.00343   -0.01082    0.01833
 39 O     0.01391    0.03830    0.02478
 40 O    -0.04273   -0.00650    0.01834
 41 O    -0.00623    0.10750    0.13695
 42 O    -0.00285   -0.00307   -0.00230
 43 Pd    0.05788    0.05725   -0.03349
 44 Pd   -0.20502   -0.31785    0.25868
 45 O     0.00340    0.18039    0.21303
 46 O     0.01417    0.15851    0.08888
 47 O    -0.07732   -0.03545   -0.00219
 48 O    -0.00072    0.01587    0.90856
 49 Pd    0.00065    0.02673   -0.16885
 50 Pd   -0.00013   -0.03868    0.34317
 51 O    -1.45116   -0.01403   -0.72954
 52 O     1.45127   -0.01378   -0.72941
 53 O    -0.00116    0.03418   -1.18921
 54 O     0.00100   -0.00202    1.08010
 55 Pd   -0.00348    0.01770    0.25455
 56 Pd   -0.00148   -0.07389    0.43295
 57 O    -1.20056    0.01519    0.07284
 58 O     1.20192    0.01333    0.07420
 59 O    -0.00767   -0.00574   -0.44572
 60 O    -0.00090    0.16086   -0.09065
 61 Pd    0.02142    0.02348   -0.04576
 62 Pd   -0.00221   -0.00990    0.01032
 63 O     0.02192   -0.00766    0.00388
 64 O    -0.01856    0.00437    0.00530
 65 O    -0.00288   -0.01469    0.02594
 66 O    -0.00519    0.04426   -0.03387
 67 Pd    0.01726   -0.02470    0.00886
 68 Pd   -0.01820   -0.09683    0.04565
 69 O    -0.03414   -0.21754    0.19441
 70 O     0.04823   -0.19314    0.15777
 71 O     0.00401    0.02996   -0.00769
 72 N     0.07885    0.08947    0.05063
 73 N     0.02565   -0.45535    0.16529
 74 O    -0.59546    0.95343   -1.11190
 75 H     0.83070    0.20648    0.26326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.219577    1.494767   23.357658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.189690    1.621713   24.453242    ( 0.0000,  0.0000,  0.0000)
  74 O      2.856564    4.077288   23.801050    ( 0.0000,  0.0000,  0.0000)
  75 H      3.748378    4.004279   24.158307    ( 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  04:01:04  -3.60   +inf  -350.747067    2      1      
iter:   2  04:05:06  -2.71  -2.51  -355.778735    3      1      
iter:   3  04:09:11  -3.00  -1.73  -350.824788    4      1      
iter:   4  04:13:15  -3.69  -2.46  -350.681167    4      1      
iter:   5  04:17:19  -4.41  -3.12  -350.675962    3      1      
iter:   6  04:21:20  -4.57  -3.06  -350.661005    3      1      
iter:   7  04:25:23  -5.17  -3.77  -350.659831    3      1      
iter:   8  04:29:27  -5.70  -4.12  -350.660112    2      1      
iter:   9  04:33:27  -5.91  -4.24  -350.658979    3      1      
iter:  10  04:37:30  -5.91  -3.97  -350.659141    3      1      
iter:  11  04:41:31  -5.96  -4.17  -350.659574    2      1      
iter:  12  04:45:34  -6.28  -4.19  -350.659237    3      1      
iter:  13  04:49:34  -6.61  -4.48  -350.659243    2      1      
iter:  14  04:53:39  -6.95  -4.35  -350.659489    2      1      
iter:  15  04:57:38  -7.25  -4.41  -350.659534    2      1      
iter:  16  05:01:42  -7.47  -4.21  -350.659414    2      1      

Converged after 16 iterations.

Dipole moment: (-55.045282, -37.488522, -0.063949) |e|*Ang

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

Kinetic:        +42.574079
Potential:     -252.227080
External:        +0.000000
XC:            -161.825747
Entropy (-ST):   -2.142573
Local:          +21.890620
--------------------------
Free energy:   -351.730700
Extrapolated:  -350.659414

Fermi level: -6.91472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95933    0.13549
  0   343     -6.94665    0.12870
  0   344     -6.91452    0.11100
  0   345     -6.86468    0.08388

  1   342     -6.92157    0.22983
  1   343     -6.90426    0.21062
  1   344     -6.87909    0.18305
  1   345     -6.87163    0.17508



Forces in eV/Ang:
  0 O     0.00009   -0.01965    0.91493
  1 Pd    0.00069   -0.00004   -0.16860
  2 Pd    0.00031    0.03894    0.34307
  3 O    -1.44135    0.00001   -0.73120
  4 O     1.44146   -0.00011   -0.73104
  5 O    -0.00148   -0.04226   -1.20018
  6 O    -0.00055    0.00206    1.07580
  7 Pd   -0.00267    0.01602    0.27802
  8 Pd   -0.00240    0.11090    0.61271
  9 O    -1.17652    0.00344    0.07734
 10 O     1.17714    0.00407    0.07715
 11 O    -0.00984   -0.02153   -0.46499
 12 O     0.00310   -0.12591   -0.19474
 13 Pd   -0.00338   -0.03324   -0.04123
 14 Pd   -0.00309   -0.01494    0.00379
 15 O    -0.01349    0.01815    0.00443
 16 O     0.01347    0.02332    0.00942
 17 O    -0.00655    0.04174    0.09594
 18 O    -0.00273   -0.00086   -0.03380
 19 Pd   -0.00224   -0.05587   -0.00018
 20 Pd   -0.04983   -0.14145    0.08053
 21 O     0.09519   -0.15217   -0.15411
 22 O    -0.08711   -0.16949   -0.17491
 23 O    -0.02122   -0.00719    0.00818
 24 O     0.00043    0.00514    0.88885
 25 Pd    0.00033   -0.02802   -0.17188
 26 Pd    0.00037    0.00004    0.34486
 27 O    -1.44938    0.01382   -0.72963
 28 O     1.44969    0.01373   -0.72933
 29 O    -0.00180    0.00979   -1.19739
 30 O    -0.00073   -0.00106    1.12800
 31 Pd    0.00626   -0.02952    0.27085
 32 Pd   -0.00408   -0.04187    0.42256
 33 O    -1.19471   -0.02185    0.06249
 34 O     1.19527   -0.02070    0.05569
 35 O    -0.00500    0.01684   -0.49436
 36 O     0.01926   -0.01888    0.18709
 37 Pd    0.03420   -0.01014   -0.01026
 38 Pd    0.00341   -0.01074    0.01806
 39 O     0.01397    0.03836    0.02456
 40 O    -0.04288   -0.00640    0.01858
 41 O    -0.00674    0.10668    0.13506
 42 O    -0.00306   -0.00307   -0.00231
 43 Pd    0.05828    0.05683   -0.03508
 44 Pd   -0.20624   -0.31517    0.24702
 45 O     0.00266    0.18039    0.21311
 46 O     0.01462    0.15874    0.08828
 47 O    -0.07632   -0.03442   -0.00270
 48 O    -0.00073    0.01587    0.90901
 49 Pd    0.00066    0.02669   -0.16897
 50 Pd   -0.00012   -0.03871    0.34281
 51 O    -1.45142   -0.01409   -0.73035
 52 O     1.45153   -0.01384   -0.73022
 53 O    -0.00117    0.03415   -1.19010
 54 O     0.00100   -0.00206    1.08139
 55 Pd   -0.00348    0.01762    0.25475
 56 Pd   -0.00150   -0.07387    0.43347
 57 O    -1.20080    0.01506    0.07259
 58 O     1.20217    0.01319    0.07395
 59 O    -0.00774   -0.00574   -0.44636
 60 O    -0.00085    0.16079   -0.09179
 61 Pd    0.02147    0.02348   -0.04698
 62 Pd   -0.00223   -0.00985    0.01002
 63 O     0.02165   -0.00781    0.00386
 64 O    -0.01827    0.00420    0.00539
 65 O    -0.00283   -0.01490    0.02359
 66 O    -0.00480    0.04415   -0.03410
 67 Pd    0.01765   -0.02483    0.00824
 68 Pd   -0.01827   -0.09586    0.04227
 69 O    -0.03572   -0.21879    0.19575
 70 O     0.04984   -0.19468    0.15917
 71 O     0.00409    0.02920   -0.00783
 72 N     0.06833    0.10622    0.16114
 73 N     0.01995   -0.46460    0.07574
 74 O    -0.62279    0.93494   -1.09948
 75 H     0.83881    0.21110    0.26732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.217421    1.492316   23.359585    ( 0.0000,  0.0000,  0.0000)
  73 N      3.192321    1.619058   24.455587    ( 0.0000,  0.0000,  0.0000)
  74 O      2.851081    4.071532   23.803733    ( 0.0000,  0.0000,  0.0000)
  75 H      3.740738    4.005551   24.167179    ( 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  05:30:24  -3.49   +inf  -350.684065    3      1      
iter:   2  05:34:27  -3.09  -2.71  -352.956559    4      1      
iter:   3  05:38:23  -3.40  -1.89  -350.675732    4      1      
iter:   4  05:42:24  -4.13  -2.91  -350.656882    3      1      
iter:   5  05:46:24  -4.73  -3.48  -350.652838    2      1      
iter:   6  05:50:25  -5.09  -3.76  -350.652048    3      1      
iter:   7  05:54:28  -5.82  -3.85  -350.652112    2      1      
iter:   8  05:58:25  -5.83  -4.21  -350.651639    3      1      
iter:   9  06:02:28  -5.52  -4.16  -350.651760    2      1      
iter:  10  06:06:24  -6.20  -4.43  -350.651891    2      1      
iter:  11  06:10:26  -6.56  -4.42  -350.651907    2      1      
iter:  12  06:14:09  -6.84  -4.38  -350.651794    2      1      
iter:  13  06:18:09  -6.89  -4.60  -350.651950    2      1      
iter:  14  06:22:04  -7.01  -4.46  -350.651858    2      1      
iter:  15  06:26:05  -7.59  -4.47  -350.651836    2      1      

Converged after 15 iterations.

Dipole moment: (-55.045002, -37.488377, -0.061718) |e|*Ang

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

Kinetic:        +42.703550
Potential:     -252.344996
External:        +0.000000
XC:            -161.829571
Entropy (-ST):   -2.143368
Local:          +21.890865
--------------------------
Free energy:   -351.723520
Extrapolated:  -350.651836

Fermi level: -6.91242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95702    0.13549
  0   343     -6.94424    0.12864
  0   344     -6.91228    0.11103
  0   345     -6.86256    0.08398

  1   342     -6.91925    0.22981
  1   343     -6.90192    0.21057
  1   344     -6.87683    0.18309
  1   345     -6.86940    0.17515



Forces in eV/Ang:
  0 O     0.00009   -0.01962    0.91541
  1 Pd    0.00069    0.00008   -0.16774
  2 Pd    0.00031    0.03902    0.34420
  3 O    -1.44118    0.00010   -0.73103
  4 O     1.44129   -0.00002   -0.73087
  5 O    -0.00147   -0.04223   -1.20016
  6 O    -0.00056    0.00212    1.07776
  7 Pd   -0.00266    0.01615    0.27895
  8 Pd   -0.00241    0.11078    0.61367
  9 O    -1.17675    0.00353    0.07747
 10 O     1.17737    0.00416    0.07728
 11 O    -0.00984   -0.02144   -0.46468
 12 O     0.00305   -0.12650   -0.19484
 13 Pd   -0.00311   -0.03283   -0.04224
 14 Pd   -0.00307   -0.01501    0.00285
 15 O    -0.01394    0.01833    0.00430
 16 O     0.01390    0.02344    0.00926
 17 O    -0.00604    0.04233    0.09482
 18 O    -0.00259   -0.00079   -0.03437
 19 Pd   -0.00139   -0.05557   -0.00251
 20 Pd   -0.05414   -0.14480    0.07526
 21 O     0.09314   -0.15069   -0.15558
 22 O    -0.08616   -0.16941   -0.17821
 23 O    -0.02091   -0.00809    0.00476
 24 O     0.00043    0.00508    0.88935
 25 Pd    0.00033   -0.02814   -0.17097
 26 Pd    0.00037   -0.00009    0.34598
 27 O    -1.44923    0.01378   -0.72945
 28 O     1.44954    0.01370   -0.72915
 29 O    -0.00180    0.00977   -1.19738
 30 O    -0.00073   -0.00119    1.13006
 31 Pd    0.00628   -0.02955    0.27169
 32 Pd   -0.00410   -0.04193    0.42315
 33 O    -1.19497   -0.02188    0.06268
 34 O     1.19552   -0.02074    0.05587
 35 O    -0.00498    0.01672   -0.49410
 36 O     0.01925   -0.01838    0.18748
 37 Pd    0.03448   -0.00989   -0.01173
 38 Pd    0.00343   -0.01074    0.01720
 39 O     0.01381    0.03835    0.02443
 40 O    -0.04282   -0.00639    0.01851
 41 O    -0.00667    0.10568    0.13395
 42 O    -0.00304   -0.00305   -0.00306
 43 Pd    0.05931    0.05602   -0.03903
 44 Pd   -0.20843   -0.31124    0.22578
 45 O     0.00234    0.18002    0.21085
 46 O     0.01424    0.15856    0.08469
 47 O    -0.07522   -0.03293   -0.00490
 48 O    -0.00073    0.01590    0.90947
 49 Pd    0.00067    0.02667   -0.16814
 50 Pd   -0.00012   -0.03866    0.34383
 51 O    -1.45122   -0.01415   -0.73023
 52 O     1.45133   -0.01390   -0.73010
 53 O    -0.00117    0.03416   -1.19035
 54 O     0.00099   -0.00199    1.08367
 55 Pd   -0.00348    0.01753    0.25567
 56 Pd   -0.00152   -0.07373    0.43469
 57 O    -1.20104    0.01500    0.07275
 58 O     1.20241    0.01314    0.07411
 59 O    -0.00776   -0.00570   -0.44598
 60 O    -0.00087    0.16075   -0.09272
 61 Pd    0.02155    0.02326   -0.04806
 62 Pd   -0.00227   -0.00980    0.00914
 63 O     0.02133   -0.00796    0.00370
 64 O    -0.01795    0.00410    0.00519
 65 O    -0.00280   -0.01510    0.02373
 66 O    -0.00469    0.04414   -0.03487
 67 Pd    0.01834   -0.02468    0.00582
 68 Pd   -0.01836   -0.09447    0.03677
 69 O    -0.03673   -0.21939    0.19439
 70 O     0.05070   -0.19583    0.15791
 71 O     0.00423    0.02900   -0.00945
 72 N     0.05710    0.10281    0.20529
 73 N     0.00738   -0.47357    0.03698
 74 O    -0.64225    0.93352   -1.08126
 75 H     0.84606    0.21818    0.27436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.214922    1.489630   23.362138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195191    1.615508   24.458400    ( 0.0000,  0.0000,  0.0000)
  74 O      2.844703    4.065122   23.807098    ( 0.0000,  0.0000,  0.0000)
  75 H      3.731983    4.007622   24.176957    ( 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  07:01:21  -3.39   +inf  -350.645321    2      1      
iter:   2  07:05:24  -4.11  -3.37  -350.734311    3      1      
iter:   3  07:09:20  -4.51  -2.57  -350.643461    3      1      
iter:   4  07:13:19  -4.88  -3.51  -350.642958    3      1      
iter:   5  07:17:12  -5.52  -3.65  -350.643054    3      1      
iter:   6  07:21:13  -5.73  -3.86  -350.643451    3      1      
iter:   7  07:25:12  -5.65  -4.16  -350.643232    2      1      
iter:   8  07:29:07  -5.43  -4.31  -350.643806    2      1      
iter:   9  07:33:05  -5.95  -4.17  -350.643824    2      1      
iter:  10  07:36:59  -6.70  -4.12  -350.643132    2      1      
iter:  11  07:40:56  -6.64  -3.89  -350.643719    2      1      
iter:  12  07:44:41  -7.02  -4.19  -350.643558    2      1      
iter:  13  07:48:33  -7.04  -4.40  -350.643462    2      1      
iter:  14  07:52:20  -7.48  -4.46  -350.643389    2      1      

Converged after 14 iterations.

Dipole moment: (-55.045022, -37.488249, -0.060232) |e|*Ang

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

Kinetic:        +42.697229
Potential:     -252.335457
External:        +0.000000
XC:            -161.825962
Entropy (-ST):   -2.144299
Local:          +21.892951
--------------------------
Free energy:   -351.715538
Extrapolated:  -350.643389

Fermi level: -6.91115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95569    0.13546
  0   343     -6.94289    0.12860
  0   344     -6.91108    0.11107
  0   345     -6.86164    0.08416

  1   342     -6.91800    0.22983
  1   343     -6.90071    0.21063
  1   344     -6.87557    0.18310
  1   345     -6.86808    0.17510



Forces in eV/Ang:
  0 O     0.00009   -0.01971    0.91464
  1 Pd    0.00069   -0.00017   -0.16731
  2 Pd    0.00031    0.03884    0.34458
  3 O    -1.44147   -0.00001   -0.73095
  4 O     1.44158   -0.00013   -0.73078
  5 O    -0.00146   -0.04222   -1.19969
  6 O    -0.00058    0.00191    1.07765
  7 Pd   -0.00264    0.01599    0.27838
  8 Pd   -0.00243    0.11030    0.61311
  9 O    -1.17649    0.00335    0.07742
 10 O     1.17711    0.00399    0.07722
 11 O    -0.00983   -0.02159   -0.46545
 12 O     0.00306   -0.12785   -0.19409
 13 Pd   -0.00284   -0.03266   -0.04357
 14 Pd   -0.00308   -0.01510    0.00344
 15 O    -0.01342    0.01822    0.00464
 16 O     0.01337    0.02328    0.00962
 17 O    -0.00572    0.04209    0.09198
 18 O    -0.00266   -0.00089   -0.03430
 19 Pd   -0.00115   -0.05543   -0.00236
 20 Pd   -0.05738   -0.14393    0.08005
 21 O     0.09246   -0.14888   -0.15332
 22 O    -0.08656   -0.17051   -0.17900
 23 O    -0.02210   -0.00832    0.00469
 24 O     0.00043    0.00514    0.88858
 25 Pd    0.00034   -0.02818   -0.17064
 26 Pd    0.00038    0.00008    0.34638
 27 O    -1.44948    0.01378   -0.72946
 28 O     1.44979    0.01369   -0.72915
 29 O    -0.00182    0.00980   -1.19684
 30 O    -0.00075   -0.00098    1.12992
 31 Pd    0.00631   -0.02954    0.27118
 32 Pd   -0.00414   -0.04158    0.42229
 33 O    -1.19467   -0.02188    0.06266
 34 O     1.19521   -0.02073    0.05585
 35 O    -0.00498    0.01687   -0.49501
 36 O     0.01929   -0.01760    0.18901
 37 Pd    0.03477   -0.00955   -0.01337
 38 Pd    0.00345   -0.01070    0.01781
 39 O     0.01401    0.03832    0.02478
 40 O    -0.04308   -0.00641    0.01898
 41 O    -0.00658    0.10511    0.13092
 42 O    -0.00306   -0.00287   -0.00293
 43 Pd    0.05832    0.05564   -0.03681
 44 Pd   -0.20920   -0.31022    0.21987
 45 O     0.00078    0.17962    0.21825
 46 O     0.01614    0.15856    0.08666
 47 O    -0.07586   -0.03197   -0.00360
 48 O    -0.00074    0.01591    0.90877
 49 Pd    0.00069    0.02695   -0.16770
 50 Pd   -0.00012   -0.03867    0.34430
 51 O    -1.45151   -0.01403   -0.73014
 52 O     1.45162   -0.01378   -0.73001
 53 O    -0.00117    0.03412   -1.19000
 54 O     0.00098   -0.00200    1.08331
 55 Pd   -0.00347    0.01768    0.25510
 56 Pd   -0.00156   -0.07364    0.43427
 57 O    -1.20078    0.01518    0.07271
 58 O     1.20215    0.01332    0.07406
 59 O    -0.00774   -0.00572   -0.44679
 60 O    -0.00088    0.16115   -0.09247
 61 Pd    0.02163    0.02325   -0.04946
 62 Pd   -0.00228   -0.00978    0.00990
 63 O     0.02194   -0.00780    0.00406
 64 O    -0.01855    0.00429    0.00556
 65 O    -0.00293   -0.01516    0.02333
 66 O    -0.00482    0.04419   -0.03513
 67 Pd    0.01848   -0.02481    0.00658
 68 Pd   -0.01848   -0.09364    0.03719
 69 O    -0.03687   -0.21993    0.19750
 70 O     0.05104   -0.19625    0.16054
 71 O     0.00418    0.02866   -0.00885
 72 N     0.05074    0.10050    0.20818
 73 N     0.00377   -0.45650    0.03582
 74 O    -0.63226    0.97529   -1.12847
 75 H     0.85488    0.22015    0.29345

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                NO                
          O     O   PdO           
           Pd   N                 
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.212242    1.486935   23.365230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198365    1.611494   24.461632    ( 0.0000,  0.0000,  0.0000)
  74 O      2.838416    4.058670   23.810465    ( 0.0000,  0.0000,  0.0000)
  75 H      3.722070    4.010562   24.187223    ( 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  08:23:29  -3.34   +inf  -350.635709    2      1      
iter:   2  08:27:25  -3.95  -3.26  -350.832896    3      1      
iter:   3  08:31:21  -4.32  -2.40  -350.634659    3      1      
iter:   4  08:35:09  -4.91  -3.91  -350.634326    2      1      
iter:   5  08:39:04  -5.42  -3.69  -350.634627    2      1      
iter:   6  08:42:55  -5.59  -4.04  -350.634645    3      1      
iter:   7  08:46:44  -5.54  -3.87  -350.634075    3      1      
iter:   8  08:50:38  -5.46  -4.18  -350.634492    2      1      
iter:   9  08:54:21  -6.11  -4.44  -350.634531    2      1      
iter:  10  08:58:17  -6.62  -4.35  -350.634333    2      1      
iter:  11  09:02:02  -7.10  -4.48  -350.634505    2      1      
iter:  12  09:05:43  -7.10  -4.64  -350.634543    2      1      
iter:  13  09:09:38  -7.32  -4.42  -350.634462    2      1      
iter:  14  09:13:17  -7.61  -4.68  -350.634485    2      1      

Converged after 14 iterations.

Dipole moment: (-55.044632, -37.487594, -0.058092) |e|*Ang

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

Kinetic:        +42.855187
Potential:     -252.467854
External:        +0.000000
XC:            -161.843529
Entropy (-ST):   -2.145078
Local:          +21.894250
--------------------------
Free energy:   -351.707024
Extrapolated:  -350.634485

Fermi level: -6.90969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95421    0.13545
  0   343     -6.94148    0.12863
  0   344     -6.90993    0.11124
  0   345     -6.86062    0.08438

  1   342     -6.91665    0.22995
  1   343     -6.89935    0.21074
  1   344     -6.87399    0.18297
  1   345     -6.86650    0.17497



Forces in eV/Ang:
  0 O     0.00009   -0.01951    0.91506
  1 Pd    0.00069    0.00020   -0.16753
  2 Pd    0.00032    0.03913    0.34422
  3 O    -1.44156    0.00030   -0.73087
  4 O     1.44167    0.00019   -0.73071
  5 O    -0.00146   -0.04202   -1.19942
  6 O    -0.00059    0.00225    1.07526
  7 Pd   -0.00262    0.01640    0.27806
  8 Pd   -0.00246    0.11046    0.61286
  9 O    -1.17676    0.00377    0.07745
 10 O     1.17737    0.00441    0.07724
 11 O    -0.00982   -0.02123   -0.46491
 12 O     0.00300   -0.12801   -0.19436
 13 Pd   -0.00252   -0.03168   -0.04473
 14 Pd   -0.00309   -0.01500    0.00299
 15 O    -0.01399    0.01858    0.00459
 16 O     0.01391    0.02359    0.00964
 17 O    -0.00488    0.04294    0.09111
 18 O    -0.00261   -0.00049   -0.03363
 19 Pd   -0.00030   -0.05463   -0.00160
 20 Pd   -0.06251   -0.14628    0.08110
 21 O     0.09030   -0.14588   -0.15208
 22 O    -0.08564   -0.16941   -0.18005
 23 O    -0.02192   -0.00882    0.00324
 24 O     0.00043    0.00490    0.88897
 25 Pd    0.00034   -0.02830   -0.17079
 26 Pd    0.00038   -0.00027    0.34601
 27 O    -1.44961    0.01372   -0.72928
 28 O     1.44993    0.01364   -0.72897
 29 O    -0.00182    0.00963   -1.19651
 30 O    -0.00075   -0.00139    1.12768
 31 Pd    0.00634   -0.02960    0.27073
 32 Pd   -0.00418   -0.04199    0.42183
 33 O    -1.19497   -0.02195    0.06269
 34 O     1.19550   -0.02080    0.05586
 35 O    -0.00496    0.01644   -0.49442
 36 O     0.01925   -0.01765    0.18897
 37 Pd    0.03514   -0.00955   -0.01446
 38 Pd    0.00344   -0.01081    0.01736
 39 O     0.01385    0.03826    0.02468
 40 O    -0.04303   -0.00643    0.01898
 41 O    -0.00645    0.10340    0.13183
 42 O    -0.00310   -0.00316   -0.00243
 43 Pd    0.05926    0.05456   -0.03752
 44 Pd   -0.21148   -0.30628    0.20235
 45 O     0.00052    0.17884    0.21880
 46 O     0.01600    0.15785    0.08506
 47 O    -0.07498   -0.03109   -0.00446
 48 O    -0.00074    0.01597    0.90901
 49 Pd    0.00071    0.02670   -0.16796
 50 Pd   -0.00012   -0.03859    0.34372
 51 O    -1.45157   -0.01430   -0.73012
 52 O     1.45167   -0.01405   -0.72999
 53 O    -0.00117    0.03413   -1.19000
 54 O     0.00097   -0.00191    1.08166
 55 Pd   -0.00346    0.01734    0.25479
 56 Pd   -0.00159   -0.07347    0.43465
 57 O    -1.20101    0.01483    0.07277
 58 O     1.20240    0.01297    0.07412
 59 O    -0.00773   -0.00563   -0.44618
 60 O    -0.00089    0.16112   -0.09340
 61 Pd    0.02174    0.02278   -0.05062
 62 Pd   -0.00235   -0.00977    0.00957
 63 O     0.02147   -0.00810    0.00397
 64 O    -0.01807    0.00401    0.00555
 65 O    -0.00276   -0.01534    0.02301
 66 O    -0.00503    0.04417   -0.03482
 67 Pd    0.01910   -0.02494    0.00604
 68 Pd   -0.01859   -0.09176    0.03737
 69 O    -0.03702   -0.22108    0.19745
 70 O     0.05125   -0.19778    0.16065
 71 O     0.00426    0.02869   -0.00877
 72 N     0.05143    0.07618    0.17360
 73 N     0.01172   -0.45651    0.05073
 74 O    -0.70060    0.96283   -1.15509
 75 H     0.90996    0.22489    0.32133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O     O   Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.209474    1.483973   23.368805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.202052    1.606799   24.465113    ( 0.0000,  0.0000,  0.0000)
  74 O      2.831237    4.051448   23.814078    ( 0.0000,  0.0000,  0.0000)
  75 H      3.711548    4.014498   24.198067    ( 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  09:44:59  -3.24   +inf  -350.664058    3      1      
iter:   2  09:48:58  -3.10  -2.71  -352.932089    3      1      
iter:   3  09:52:54  -3.52  -1.88  -350.638168    3      1      
iter:   4  09:56:35  -4.07  -3.04  -350.626005    3      1      
iter:   5  10:00:33  -4.70  -3.42  -350.626145    3      1      
iter:   6  10:04:27  -5.28  -3.72  -350.625778    2      1      
iter:   7  10:08:22  -5.73  -3.93  -350.625738    3      1      
iter:   8  10:12:05  -5.94  -4.04  -350.625337    3      1      
iter:   9  10:16:03  -5.61  -4.22  -350.626092    2      1      
iter:  10  10:19:58  -5.56  -3.89  -350.625428    3      1      
iter:  11  10:23:44  -6.21  -4.54  -350.625611    2      1      
iter:  12  10:27:45  -6.90  -4.33  -350.625511    2      1      
iter:  13  10:31:40  -6.95  -4.49  -350.625497    2      1      
iter:  14  10:35:26  -7.11  -4.78  -350.625502    2      1      
iter:  15  10:39:24  -7.19  -4.67  -350.625414    2      1      
iter:  16  10:43:16  -7.56  -4.69  -350.625358    2      1      

Converged after 16 iterations.

Dipole moment: (-55.044143, -37.487089, -0.056932) |e|*Ang

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

Kinetic:        +43.036578
Potential:     -252.618862
External:        +0.000000
XC:            -161.861747
Entropy (-ST):   -2.146328
Local:          +21.891837
--------------------------
Free energy:   -351.698522
Extrapolated:  -350.625358

Fermi level: -6.90796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95248    0.13544
  0   343     -6.93950    0.12849
  0   344     -6.90812    0.11120
  0   345     -6.85913    0.08451

  1   342     -6.91479    0.22981
  1   343     -6.89743    0.21054
  1   344     -6.87246    0.18319
  1   345     -6.86504    0.17525



Forces in eV/Ang:
  0 O     0.00008   -0.01961    0.91470
  1 Pd    0.00070   -0.00025   -0.16657
  2 Pd    0.00032    0.03894    0.34397
  3 O    -1.44123    0.00001   -0.73148
  4 O     1.44134   -0.00010   -0.73131
  5 O    -0.00145   -0.04204   -1.19988
  6 O    -0.00060    0.00198    1.08184
  7 Pd   -0.00260    0.01596    0.28005
  8 Pd   -0.00247    0.10992    0.61427
  9 O    -1.17683    0.00332    0.07746
 10 O     1.17744    0.00396    0.07726
 11 O    -0.00979   -0.02152   -0.46542
 12 O     0.00301   -0.12928   -0.19419
 13 Pd   -0.00229   -0.03143   -0.04621
 14 Pd   -0.00305   -0.01527    0.00317
 15 O    -0.01404    0.01840    0.00449
 16 O     0.01395    0.02332    0.00948
 17 O    -0.00409    0.04322    0.08851
 18 O    -0.00244   -0.00061   -0.03512
 19 Pd    0.00099   -0.05417   -0.00117
 20 Pd   -0.06822   -0.15052    0.07980
 21 O     0.08663   -0.14306   -0.15136
 22 O    -0.08334   -0.16792   -0.18105
 23 O    -0.02095   -0.01113    0.00239
 24 O     0.00042    0.00504    0.88870
 25 Pd    0.00035   -0.02815   -0.16990
 26 Pd    0.00038    0.00006    0.34582
 27 O    -1.44921    0.01382   -0.73003
 28 O     1.44952    0.01374   -0.72971
 29 O    -0.00182    0.00967   -1.19691
 30 O    -0.00076   -0.00102    1.13400
 31 Pd    0.00638   -0.02948    0.27265
 32 Pd   -0.00421   -0.04139    0.42298
 33 O    -1.19507   -0.02187    0.06285
 34 O     1.19558   -0.02071    0.05601
 35 O    -0.00494    0.01683   -0.49499
 36 O     0.01927   -0.01692    0.18985
 37 Pd    0.03546   -0.00914   -0.01550
 38 Pd    0.00347   -0.01042    0.01776
 39 O     0.01415    0.03830    0.02462
 40 O    -0.04341   -0.00635    0.01924
 41 O    -0.00672    0.10218    0.13054
 42 O    -0.00315   -0.00297   -0.00433
 43 Pd    0.06084    0.05297   -0.04135
 44 Pd   -0.21444   -0.30042    0.17687
 45 O    -0.00020    0.17714    0.21618
 46 O     0.01577    0.15577    0.08147
 47 O    -0.07341   -0.02910   -0.00486
 48 O    -0.00075    0.01593    0.90880
 49 Pd    0.00073    0.02700   -0.16695
 50 Pd   -0.00012   -0.03873    0.34356
 51 O    -1.45129   -0.01410   -0.73067
 52 O     1.45139   -0.01385   -0.73054
 53 O    -0.00117    0.03412   -1.19071
 54 O     0.00097   -0.00202    1.08766
 55 Pd   -0.00346    0.01766    0.25669
 56 Pd   -0.00162   -0.07352    0.43639
 57 O    -1.20110    0.01520    0.07280
 58 O     1.20250    0.01334    0.07414
 59 O    -0.00775   -0.00574   -0.44643
 60 O    -0.00095    0.16155   -0.09403
 61 Pd    0.02181    0.02267   -0.05189
 62 Pd   -0.00234   -0.00990    0.00941
 63 O     0.02154   -0.00796    0.00402
 64 O    -0.01814    0.00421    0.00553
 65 O    -0.00277   -0.01545    0.02225
 66 O    -0.00497    0.04414   -0.03656
 67 Pd    0.02009   -0.02423    0.00365
 68 Pd   -0.01872   -0.08978    0.03699
 69 O    -0.03841   -0.22109    0.19612
 70 O     0.05256   -0.19832    0.15954
 71 O     0.00445    0.02952   -0.00788
 72 N     0.07865    0.04389    0.09256
 73 N     0.01248   -0.45363    0.07057
 74 O    -0.75003    0.94826   -1.14639
 75 H     0.94371    0.23055    0.33904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.206994    1.480593   23.372498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206139    1.601409   24.468504    ( 0.0000,  0.0000,  0.0000)
  74 O      2.823092    4.043609   23.818138    ( 0.0000,  0.0000,  0.0000)
  75 H      3.700711    4.019415   24.209287    ( 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  11:04:41  -3.16   +inf  -350.714510    2      1      
iter:   2  11:08:26  -2.84  -2.58  -355.220158    3      1      
iter:   3  11:12:21  -3.19  -1.73  -350.672476    3      1      
iter:   4  11:16:21  -3.59  -2.68  -350.640724    3      1      
iter:   5  11:20:19  -4.63  -2.93  -350.619573    3      1      
iter:   6  11:24:17  -5.15  -3.45  -350.618102    3      1      
iter:   7  11:27:55  -5.45  -3.57  -350.616560    3      1      
iter:   8  11:32:00  -5.66  -3.59  -350.616677    2      1      
iter:   9  11:35:59  -5.78  -4.08  -350.616120    2      1      
iter:  10  11:39:56  -5.52  -3.76  -350.616428    2      1      
iter:  11  11:43:40  -5.92  -4.17  -350.616679    3      1      
iter:  12  11:47:42  -6.27  -3.98  -350.616617    2      1      
iter:  13  11:51:41  -6.51  -4.15  -350.616499    2      1      
iter:  14  11:55:39  -7.08  -4.61  -350.616498    2      1      
iter:  15  11:59:14  -7.36  -4.45  -350.616462    2      1      
iter:  16  12:03:16  -7.52  -4.69  -350.616442    2      1      

Converged after 16 iterations.

Dipole moment: (-55.043836, -37.486418, -0.055323) |e|*Ang

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

Kinetic:        +43.167025
Potential:     -252.733538
External:        +0.000000
XC:            -161.872672
Entropy (-ST):   -2.147184
Local:          +21.896335
--------------------------
Free energy:   -351.690034
Extrapolated:  -350.616442

Fermi level: -6.90660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.95109    0.13542
  0   343     -6.93814    0.12849
  0   344     -6.90702    0.11134
  0   345     -6.85829    0.08478

  1   342     -6.91342    0.22980
  1   343     -6.89601    0.21046
  1   344     -6.87107    0.18315
  1   345     -6.86362    0.17519



Forces in eV/Ang:
  0 O     0.00008   -0.01956    0.91511
  1 Pd    0.00070   -0.00003   -0.16620
  2 Pd    0.00032    0.03893    0.34427
  3 O    -1.44085    0.00022   -0.73102
  4 O     1.44096    0.00011   -0.73085
  5 O    -0.00145   -0.04194   -1.20031
  6 O    -0.00062    0.00196    1.07895
  7 Pd   -0.00257    0.01629    0.27856
  8 Pd   -0.00250    0.10966    0.61354
  9 O    -1.17681    0.00354    0.07719
 10 O     1.17741    0.00419    0.07699
 11 O    -0.00977   -0.02147   -0.46572
 12 O     0.00299   -0.12987   -0.19431
 13 Pd   -0.00200   -0.03079   -0.04837
 14 Pd   -0.00316   -0.01515    0.00221
 15 O    -0.01402    0.01865    0.00445
 16 O     0.01391    0.02356    0.00937
 17 O    -0.00323    0.04341    0.08613
 18 O    -0.00268   -0.00040   -0.03415
 19 Pd    0.00110   -0.05357   -0.00185
 20 Pd   -0.07220   -0.14910    0.08358
 21 O     0.08622   -0.13997   -0.14947
 22 O    -0.08387   -0.16807   -0.18252
 23 O    -0.02241   -0.00990    0.00128
 24 O     0.00042    0.00492    0.88900
 25 Pd    0.00035   -0.02848   -0.16952
 26 Pd    0.00039   -0.00020    0.34603
 27 O    -1.44882    0.01361   -0.72959
 28 O     1.44913    0.01353   -0.72926
 29 O    -0.00183    0.00965   -1.19713
 30 O    -0.00078   -0.00126    1.13166
 31 Pd    0.00643   -0.02973    0.27124
 32 Pd   -0.00425   -0.04158    0.42215
 33 O    -1.19499   -0.02207    0.06271
 34 O     1.19549   -0.02091    0.05586
 35 O    -0.00494    0.01652   -0.49515
 36 O     0.01928   -0.01666    0.18999
 37 Pd    0.03592   -0.00915   -0.01844
 38 Pd    0.00343   -0.01077    0.01665
 39 O     0.01396    0.03825    0.02426
 40 O    -0.04337   -0.00641    0.01883
 41 O    -0.00631    0.10087    0.12943
 42 O    -0.00316   -0.00305   -0.00333
 43 Pd    0.06007    0.05217   -0.03813
 44 Pd   -0.21645   -0.29938    0.16919
 45 O    -0.00214    0.17686    0.22525
 46 O     0.01828    0.15595    0.08315
 47 O    -0.07436   -0.02894   -0.00388
 48 O    -0.00075    0.01599    0.90911
 49 Pd    0.00075    0.02711   -0.16669
 50 Pd   -0.00011   -0.03847    0.34368
 51 O    -1.45080   -0.01409   -0.73035
 52 O     1.45090   -0.01384   -0.73022
 53 O    -0.00117    0.03407   -1.19127
 54 O     0.00095   -0.00175    1.08542
 55 Pd   -0.00345    0.01759    0.25526
 56 Pd   -0.00167   -0.07312    0.43611
 57 O    -1.20101    0.01516    0.07262
 58 O     1.20241    0.01331    0.07394
 59 O    -0.00769   -0.00548   -0.44696
 60 O    -0.00099    0.16164   -0.09480
 61 Pd    0.02198    0.02258   -0.05436
 62 Pd   -0.00241   -0.00969    0.00903
 63 O     0.02184   -0.00815    0.00387
 64 O    -0.01841    0.00403    0.00529
 65 O    -0.00291   -0.01552    0.02117
 66 O    -0.00539    0.04417   -0.03605
 67 Pd    0.02039   -0.02452    0.00431
 68 Pd   -0.01878   -0.08857    0.03692
 69 O    -0.03790   -0.22272    0.19938
 70 O     0.05249   -0.19990    0.16220
 71 O     0.00434    0.02855   -0.00818
 72 N     0.10962    0.04678    0.01032
 73 N     0.01390   -0.44980    0.12392
 74 O    -0.75504    0.92703   -1.11441
 75 H     0.92732    0.24415    0.36288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.205062    1.477231   23.376321    ( 0.0000,  0.0000,  0.0000)
  73 N      3.210678    1.595164   24.472179    ( 0.0000,  0.0000,  0.0000)
  74 O      2.814320    4.035436   23.822622    ( 0.0000,  0.0000,  0.0000)
  75 H      3.689156    4.025732   24.221053    ( 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  12:31:33  -3.12   +inf  -350.625174    3      1      
iter:   2  12:35:30  -3.58  -3.06  -351.087320    3      1      
iter:   3  12:39:11  -3.87  -2.17  -350.622122    2      1      
iter:   4  12:43:08  -4.44  -3.04  -350.615742    3      1      
iter:   5  12:47:09  -5.08  -3.19  -350.608740    3      1      
iter:   6  12:51:07  -5.69  -3.66  -350.607956    2      1      
iter:   7  12:54:55  -5.67  -3.81  -350.607294    3      1      
iter:   8  12:58:44  -5.69  -3.99  -350.607981    3      1      
iter:   9  13:02:43  -5.70  -3.92  -350.608251    3      1      
iter:  10  13:06:32  -5.83  -3.99  -350.607286    2      1      
iter:  11  13:10:26  -6.03  -3.81  -350.608253    2      1      
iter:  12  13:14:32  -6.45  -4.13  -350.607987    2      1      
iter:  13  13:18:29  -6.73  -4.53  -350.608068    2      1      
iter:  14  13:22:11  -6.84  -4.34  -350.607890    2      1      
iter:  15  13:25:37  -7.15  -4.63  -350.607997    2      1      
iter:  16  13:29:02  -7.41  -4.54  -350.607947    2      1      

Converged after 16 iterations.

Dipole moment: (-55.043737, -37.486276, -0.052432) |e|*Ang

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

Kinetic:        +43.170018
Potential:     -252.727148
External:        +0.000000
XC:            -161.871639
Entropy (-ST):   -2.148265
Local:          +21.894954
--------------------------
Free energy:   -351.682080
Extrapolated:  -350.607947

Fermi level: -6.90475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94924    0.13542
  0   343     -6.93646    0.12858
  0   344     -6.90571    0.11165
  0   345     -6.85724    0.08520

  1   342     -6.91156    0.22978
  1   343     -6.89419    0.21050
  1   344     -6.86900    0.18291
  1   345     -6.86170    0.17511



Forces in eV/Ang:
  0 O     0.00009   -0.01951    0.91385
  1 Pd    0.00071   -0.00019   -0.16601
  2 Pd    0.00033    0.03904    0.34528
  3 O    -1.44206    0.00008   -0.73097
  4 O     1.44218   -0.00003   -0.73080
  5 O    -0.00144   -0.04185   -1.19848
  6 O    -0.00064    0.00203    1.07609
  7 Pd   -0.00254    0.01625    0.27752
  8 Pd   -0.00253    0.10951    0.61226
  9 O    -1.17695    0.00350    0.07683
 10 O     1.17755    0.00415    0.07662
 11 O    -0.00975   -0.02130   -0.46656
 12 O     0.00294   -0.13101   -0.19446
 13 Pd   -0.00178   -0.03005   -0.05207
 14 Pd   -0.00317   -0.01526    0.00053
 15 O    -0.01417    0.01861    0.00394
 16 O     0.01404    0.02348    0.00902
 17 O    -0.00333    0.04340    0.08187
 18 O    -0.00271   -0.00023   -0.03331
 19 Pd    0.00153   -0.05315   -0.00245
 20 Pd   -0.07502   -0.14719    0.09010
 21 O     0.08625   -0.13862   -0.14666
 22 O    -0.08481   -0.16885   -0.18216
 23 O    -0.02378   -0.00997    0.00072
 24 O     0.00042    0.00494    0.88787
 25 Pd    0.00036   -0.02828   -0.16931
 26 Pd    0.00039   -0.00011    0.34714
 27 O    -1.45007    0.01382   -0.72955
 28 O     1.45038    0.01375   -0.72920
 29 O    -0.00183    0.00966   -1.19537
 30 O    -0.00080   -0.00114    1.12834
 31 Pd    0.00646   -0.02953    0.27018
 32 Pd   -0.00430   -0.04140    0.42056
 33 O    -1.19513   -0.02187    0.06238
 34 O     1.19562   -0.02069    0.05552
 35 O    -0.00495    0.01659   -0.49616
 36 O     0.01928   -0.01606    0.19033
 37 Pd    0.03609   -0.00858   -0.02209
 38 Pd    0.00355   -0.01048    0.01496
 39 O     0.01395    0.03830    0.02335
 40 O    -0.04336   -0.00638    0.01818
 41 O    -0.00668    0.09956    0.12422
 42 O    -0.00294   -0.00313   -0.00236
 43 Pd    0.05988    0.05178   -0.03665
 44 Pd   -0.21885   -0.29842    0.16548
 45 O    -0.00353    0.17680    0.23318
 46 O     0.01941    0.15559    0.08297
 47 O    -0.07627   -0.02768   -0.00222
 48 O    -0.00075    0.01590    0.90791
 49 Pd    0.00077    0.02708   -0.16646
 50 Pd   -0.00011   -0.03866    0.34466
 51 O    -1.45205   -0.01417   -0.73022
 52 O     1.45215   -0.01392   -0.73009
 53 O    -0.00119    0.03400   -1.18979
 54 O     0.00093   -0.00196    1.08235
 55 Pd   -0.00343    0.01743    0.25419
 56 Pd   -0.00171   -0.07323    0.43528
 57 O    -1.20116    0.01501    0.07223
 58 O     1.20256    0.01315    0.07354
 59 O    -0.00763   -0.00571   -0.44775
 60 O    -0.00091    0.16184   -0.09577
 61 Pd    0.02220    0.02186   -0.05831
 62 Pd   -0.00256   -0.00987    0.00740
 63 O     0.02165   -0.00815    0.00330
 64 O    -0.01825    0.00409    0.00487
 65 O    -0.00244   -0.01546    0.01744
 66 O    -0.00579    0.04424   -0.03570
 67 Pd    0.02090   -0.02498    0.00450
 68 Pd   -0.01909   -0.08744    0.03733
 69 O    -0.03680   -0.22298    0.20398
 70 O     0.05166   -0.20027    0.16558
 71 O     0.00432    0.02765   -0.00761
 72 N     0.13653    0.08613   -0.05201
 73 N     0.01769   -0.45547    0.23423
 74 O    -0.70668    0.88879   -1.20168
 75 H     0.92093    0.24869    0.35535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.203512    1.474279   23.380324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215531    1.588398   24.476768    ( 0.0000,  0.0000,  0.0000)
  74 O      2.805922    4.026586   23.826372    ( 0.0000,  0.0000,  0.0000)
  75 H      3.677013    4.032919   24.232718    ( 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  13:53:17  -3.07   +inf  -350.817951    3      1      
iter:   2  13:57:20  -2.36  -2.33  -361.378953    36     1      
iter:   3  14:01:15  -2.80  -1.58  -350.880465    4      1      
iter:   4  14:04:52  -3.33  -2.39  -350.637887    4      1      
iter:   5  14:08:59  -4.08  -2.87  -350.629673    3      1      
iter:   6  14:13:15  -4.16  -2.87  -350.600741    3      1      
iter:   7  14:17:21  -4.94  -3.75  -350.602742    3      1      
iter:   8  14:21:13  -5.29  -3.75  -350.599915    3      1      
iter:   9  14:25:06  -5.63  -3.91  -350.600263    2      1      
iter:  10  14:29:20  -5.48  -3.92  -350.600107    2      1      
iter:  11  14:33:24  -5.32  -4.20  -350.600196    2      1      
iter:  12  14:37:09  -5.78  -4.24  -350.600196    2      1      
iter:  13  14:41:01  -6.37  -4.23  -350.600254    3      1      
iter:  14  14:45:13  -6.71  -4.39  -350.600237    2      1      
iter:  15  14:49:14  -7.13  -4.48  -350.600206    2      1      
iter:  16  14:53:10  -7.19  -4.55  -350.600658    2      1      
iter:  17  14:56:40  -7.36  -4.05  -350.600304    2      1      
iter:  18  15:00:45  -7.05  -4.41  -350.600184    2      1      
iter:  19  15:04:50  -7.55  -4.51  -350.600145    2      1      

Converged after 19 iterations.

Dipole moment: (-55.042746, -37.485198, -0.051114) |e|*Ang

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

Kinetic:        +43.305072
Potential:     -252.856950
External:        +0.000000
XC:            -161.865758
Entropy (-ST):   -2.149451
Local:          +21.892216
--------------------------
Free energy:   -351.674871
Extrapolated:  -350.600145

Fermi level: -6.90289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94719    0.13533
  0   343     -6.93419    0.12836
  0   344     -6.90371    0.11157
  0   345     -6.85544    0.08523

  1   342     -6.90977    0.22987
  1   343     -6.89238    0.21056
  1   344     -6.86736    0.18316
  1   345     -6.85984    0.17512



Forces in eV/Ang:
  0 O     0.00008   -0.01947    0.91457
  1 Pd    0.00071   -0.00026   -0.16570
  2 Pd    0.00033    0.03913    0.34397
  3 O    -1.44117    0.00013   -0.73126
  4 O     1.44129    0.00003   -0.73110
  5 O    -0.00144   -0.04179   -1.19965
  6 O    -0.00064    0.00214    1.08124
  7 Pd   -0.00252    0.01629    0.27949
  8 Pd   -0.00256    0.10945    0.61419
  9 O    -1.17682    0.00357    0.07745
 10 O     1.17743    0.00422    0.07725
 11 O    -0.00972   -0.02117   -0.46475
 12 O     0.00294   -0.13148   -0.19358
 13 Pd   -0.00172   -0.02938   -0.04931
 14 Pd   -0.00320   -0.01487    0.00412
 15 O    -0.01422    0.01878    0.00472
 16 O     0.01412    0.02360    0.00970
 17 O    -0.00239    0.04368    0.08346
 18 O    -0.00281    0.00001   -0.03410
 19 Pd    0.00253   -0.05211   -0.00094
 20 Pd   -0.07929   -0.14962    0.08945
 21 O     0.08225   -0.13410   -0.14790
 22 O    -0.08160   -0.16533   -0.18456
 23 O    -0.02271   -0.01140   -0.00113
 24 O     0.00042    0.00490    0.88862
 25 Pd    0.00037   -0.02819   -0.16890
 26 Pd    0.00039   -0.00012    0.34590
 27 O    -1.44921    0.01383   -0.72980
 28 O     1.44952    0.01375   -0.72945
 29 O    -0.00185    0.00956   -1.19647
 30 O    -0.00080   -0.00117    1.13332
 31 Pd    0.00653   -0.02944    0.27215
 32 Pd   -0.00433   -0.04132    0.42223
 33 O    -1.19511   -0.02184    0.06311
 34 O     1.19557   -0.02065    0.05624
 35 O    -0.00490    0.01650   -0.49431
 36 O     0.01937   -0.01575    0.19175
 37 Pd    0.03644   -0.00829   -0.01888
 38 Pd    0.00351   -0.01070    0.01856
 39 O     0.01392    0.03838    0.02456
 40 O    -0.04352   -0.00629    0.01947
 41 O    -0.00605    0.09807    0.12878
 42 O    -0.00322   -0.00323   -0.00353
 43 Pd    0.06190    0.04983   -0.03915
 44 Pd   -0.22310   -0.29346    0.13691
 45 O    -0.00407    0.17531    0.23086
 46 O     0.01928    0.15365    0.07954
 47 O    -0.07348   -0.02635   -0.00361
 48 O    -0.00076    0.01591    0.90860
 49 Pd    0.00078    0.02705   -0.16608
 50 Pd   -0.00010   -0.03873    0.34324
 51 O    -1.45120   -0.01423   -0.73048
 52 O     1.45130   -0.01398   -0.73035
 53 O    -0.00117    0.03405   -1.19114
 54 O     0.00093   -0.00203    1.08755
 55 Pd   -0.00341    0.01730    0.25614
 56 Pd   -0.00175   -0.07326    0.43765
 57 O    -1.20106    0.01492    0.07289
 58 O     1.20247    0.01305    0.07422
 59 O    -0.00771   -0.00577   -0.44584
 60 O    -0.00104    0.16198   -0.09537
 61 Pd    0.02232    0.02149   -0.05545
 62 Pd   -0.00250   -0.01006    0.01092
 63 O     0.02165   -0.00841    0.00411
 64 O    -0.01825    0.00389    0.00557
 65 O    -0.00306   -0.01564    0.02250
 66 O    -0.00558    0.04412   -0.03677
 67 Pd    0.02223   -0.02456    0.00262
 68 Pd   -0.01908   -0.08521    0.03853
 69 O    -0.03853   -0.22471    0.20068
 70 O     0.05347   -0.20240    0.16279
 71 O     0.00443    0.02818   -0.00752
 72 N     0.14979    0.04976   -0.01092
 73 N     0.03064   -0.49200    0.19224
 74 O    -0.71183    0.87361   -1.15179
 75 H     0.93096    0.25495    0.36649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.202203    1.470828   23.385753    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220727    1.580773   24.480309    ( 0.0000,  0.0000,  0.0000)
  74 O      2.797145    4.017737   23.830640    ( 0.0000,  0.0000,  0.0000)
  75 H      3.664936    4.040885   24.244502    ( 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  15:14:59  -3.04   +inf  -350.666461    3      1      
iter:   2  15:19:12  -2.93  -2.63  -354.239532    3      1      
iter:   3  15:23:23  -3.31  -1.77  -350.673696    3      1      
iter:   4  15:27:26  -3.56  -2.58  -350.604960    3      1      
iter:   5  15:31:16  -4.62  -3.11  -350.594695    3      1      
iter:   6  15:35:10  -5.09  -3.58  -350.593852    3      1      
iter:   7  15:39:24  -5.33  -3.63  -350.592367    3      1      
iter:   8  15:43:26  -5.53  -3.93  -350.592890    3      1      
iter:   9  15:47:20  -5.76  -3.94  -350.592088    3      1      
iter:  10  15:50:57  -5.46  -3.77  -350.592113    3      1      
iter:  11  15:55:12  -5.69  -4.15  -350.592342    3      1      
iter:  12  15:59:22  -6.00  -4.07  -350.592068    2      1      
iter:  13  16:03:17  -6.61  -4.43  -350.592063    2      1      
iter:  14  16:06:50  -6.90  -4.30  -350.592213    2      1      
iter:  15  16:10:19  -6.98  -4.43  -350.592025    2      1      
iter:  16  16:14:16  -7.23  -4.59  -350.592061    2      1      
iter:  17  16:18:19  -7.12  -4.62  -350.592250    2      1      
iter:  18  16:22:16  -7.54  -4.57  -350.592108    2      1      

Converged after 18 iterations.

Dipole moment: (-55.042695, -37.485206, -0.048488) |e|*Ang

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

Kinetic:        +43.607923
Potential:     -253.098795
External:        +0.000000
XC:            -161.919246
Entropy (-ST):   -2.150641
Local:          +21.893330
--------------------------
Free energy:   -351.667428
Extrapolated:  -350.592108

Fermi level: -6.90093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94519    0.13530
  0   343     -6.93223    0.12836
  0   344     -6.90217    0.11180
  0   345     -6.85426    0.08564

  1   342     -6.90787    0.22992
  1   343     -6.89046    0.21059
  1   344     -6.86533    0.18308
  1   345     -6.85781    0.17504



Forces in eV/Ang:
  0 O     0.00008   -0.01946    0.91351
  1 Pd    0.00072   -0.00040   -0.16587
  2 Pd    0.00034    0.03906    0.34360
  3 O    -1.44132    0.00010   -0.73141
  4 O     1.44144   -0.00000   -0.73124
  5 O    -0.00143   -0.04172   -1.19906
  6 O    -0.00066    0.00206    1.07873
  7 Pd   -0.00249    0.01622    0.27787
  8 Pd   -0.00259    0.10906    0.61290
  9 O    -1.17706    0.00343    0.07683
 10 O     1.17766    0.00409    0.07661
 11 O    -0.00971   -0.02121   -0.46608
 12 O     0.00290   -0.13256   -0.19322
 13 Pd   -0.00152   -0.02910   -0.05354
 14 Pd   -0.00330   -0.01509    0.00263
 15 O    -0.01427    0.01877    0.00472
 16 O     0.01416    0.02359    0.00981
 17 O    -0.00227    0.04333    0.07980
 18 O    -0.00288    0.00026   -0.03331
 19 Pd    0.00292   -0.05161   -0.00142
 20 Pd   -0.08191   -0.14868    0.09318
 21 O     0.08049   -0.13153   -0.14537
 22 O    -0.08053   -0.16439   -0.18388
 23 O    -0.02374   -0.01100   -0.00368
 24 O     0.00042    0.00486    0.88760
 25 Pd    0.00038   -0.02822   -0.16915
 26 Pd    0.00040   -0.00007    0.34557
 27 O    -1.44933    0.01384   -0.73003
 28 O     1.44964    0.01376   -0.72967
 29 O    -0.00185    0.00952   -1.19602
 30 O    -0.00082   -0.00112    1.13074
 31 Pd    0.00657   -0.02945    0.27053
 32 Pd   -0.00438   -0.04100    0.42081
 33 O    -1.19532   -0.02180    0.06257
 34 O     1.19576   -0.02060    0.05569
 35 O    -0.00491    0.01652   -0.49563
 36 O     0.01936   -0.01483    0.19203
 37 Pd    0.03657   -0.00758   -0.02306
 38 Pd    0.00355   -0.01048    0.01728
 39 O     0.01397    0.03840    0.02427
 40 O    -0.04362   -0.00631    0.01948
 41 O    -0.00628    0.09721    0.12429
 42 O    -0.00310   -0.00322   -0.00283
 43 Pd    0.06191    0.04908   -0.03660
 44 Pd   -0.22561   -0.29234    0.13239
 45 O    -0.00595    0.17532    0.24049
 46 O     0.02102    0.15330    0.08144
 47 O    -0.07464   -0.02553   -0.00099
 48 O    -0.00076    0.01592    0.90760
 49 Pd    0.00080    0.02722   -0.16626
 50 Pd   -0.00010   -0.03872    0.34282
 51 O    -1.45135   -0.01420   -0.73064
 52 O     1.45145   -0.01396   -0.73050
 53 O    -0.00119    0.03402   -1.19090
 54 O     0.00091   -0.00201    1.08504
 55 Pd   -0.00340    0.01740    0.25452
 56 Pd   -0.00178   -0.07322    0.43693
 57 O    -1.20129    0.01501    0.07231
 58 O     1.20271    0.01315    0.07361
 59 O    -0.00764   -0.00575   -0.44718
 60 O    -0.00097    0.16193   -0.09634
 61 Pd    0.02251    0.02112   -0.05945
 62 Pd   -0.00261   -0.01008    0.00969
 63 O     0.02174   -0.00843    0.00407
 64 O    -0.01834    0.00391    0.00563
 65 O    -0.00281   -0.01586    0.02021
 66 O    -0.00592    0.04402   -0.03668
 67 Pd    0.02289   -0.02467    0.00462
 68 Pd   -0.01927   -0.08418    0.03796
 69 O    -0.03836   -0.22588    0.20582
 70 O     0.05368   -0.20378    0.16705
 71 O     0.00442    0.02718   -0.00727
 72 N     0.15269    0.05076   -0.35072
 73 N    -0.00234   -0.37527    0.49002
 74 O    -0.65895    0.85200   -1.16898
 75 H     0.90221    0.26352    0.36430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O      H              
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   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      3.200951    1.467293   23.389105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225735    1.573898   24.485711    ( 0.0000,  0.0000,  0.0000)
  74 O      2.788602    4.008911   23.834769    ( 0.0000,  0.0000,  0.0000)
  75 H      3.652736    4.049203   24.256218    ( 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  16:40:44  -3.05   +inf  -350.663125    3      1      
iter:   2  16:44:37  -3.01  -2.69  -353.514450    3      1      
iter:   3  16:48:16  -3.23  -1.81  -350.624157    3      1      
iter:   4  16:52:30  -4.22  -2.81  -350.593724    3      1      
iter:   5  16:56:43  -4.76  -3.25  -350.590660    3      1      
iter:   6  17:00:46  -5.27  -3.34  -350.586648    3      1      
iter:   7  17:04:49  -5.62  -3.51  -350.584699    2      1      
iter:   8  17:08:35  -5.75  -3.58  -350.584822    3      1      
iter:   9  17:12:10  -5.64  -3.75  -350.584354    3      1      
iter:  10  17:15:47  -5.47  -3.90  -350.584222    2      1      
iter:  11  17:19:29  -5.41  -3.68  -350.586879    3      1      
iter:  12  17:23:44  -5.73  -3.54  -350.584943    2      1      
iter:  13  17:27:58  -6.36  -3.94  -350.584829    2      1      
iter:  14  17:32:02  -6.63  -4.25  -350.585137    2      1      
iter:  15  17:36:07  -6.87  -3.97  -350.584887    2      1      
iter:  16  17:39:44  -6.80  -4.28  -350.584932    2      1      
iter:  17  17:43:37  -6.63  -4.21  -350.584755    2      1      
iter:  18  17:47:39  -7.25  -4.45  -350.584839    2      1      
iter:  19  17:51:25  -7.03  -4.42  -350.584482    2      1      
iter:  20  17:54:56  -7.51  -4.29  -350.584690    2      1      

Converged after 20 iterations.

Dipole moment: (-55.041951, -37.484164, -0.046581) |e|*Ang

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

Kinetic:        +43.479543
Potential:     -253.021752
External:        +0.000000
XC:            -161.858854
Entropy (-ST):   -2.151657
Local:          +21.892202
--------------------------
Free energy:   -351.660518
Extrapolated:  -350.584690

Fermi level: -6.89907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94325    0.13527
  0   343     -6.93031    0.12833
  0   344     -6.90057    0.11195
  0   345     -6.85279    0.08585

  1   342     -6.90593    0.22984
  1   343     -6.88851    0.21051
  1   344     -6.86346    0.18308
  1   345     -6.85595    0.17505



Forces in eV/Ang:
  0 O     0.00007   -0.01949    0.91426
  1 Pd    0.00072   -0.00052   -0.16474
  2 Pd    0.00034    0.03901    0.34518
  3 O    -1.44143    0.00008   -0.73095
  4 O     1.44155   -0.00002   -0.73078
  5 O    -0.00143   -0.04166   -1.19911
  6 O    -0.00068    0.00195    1.07967
  7 Pd   -0.00246    0.01616    0.27916
  8 Pd   -0.00261    0.10870    0.61353
  9 O    -1.17701    0.00338    0.07732
 10 O     1.17762    0.00404    0.07710
 11 O    -0.00967   -0.02131   -0.46599
 12 O     0.00284   -0.13336   -0.19284
 13 Pd   -0.00145   -0.02816   -0.05388
 14 Pd   -0.00333   -0.01513    0.00258
 15 O    -0.01435    0.01878    0.00501
 16 O     0.01426    0.02357    0.00996
 17 O    -0.00144    0.04368    0.07791
 18 O    -0.00298    0.00050   -0.03343
 19 Pd    0.00367   -0.05091   -0.00014
 20 Pd   -0.08590   -0.15089    0.09210
 21 O     0.07835   -0.12867   -0.14535
 22 O    -0.07910   -0.16252   -0.18532
 23 O    -0.02309   -0.01236   -0.00316
 24 O     0.00041    0.00488    0.88829
 25 Pd    0.00038   -0.02827   -0.16804
 26 Pd    0.00040   -0.00003    0.34712
 27 O    -1.44943    0.01382   -0.72962
 28 O     1.44973    0.01375   -0.72925
 29 O    -0.00185    0.00951   -1.19575
 30 O    -0.00083   -0.00105    1.13171
 31 Pd    0.00662   -0.02949    0.27179
 32 Pd   -0.00441   -0.04086    0.42132
 33 O    -1.19525   -0.02188    0.06306
 34 O     1.19568   -0.02066    0.05616
 35 O    -0.00489    0.01656   -0.49555
 36 O     0.01933   -0.01450    0.19310
 37 Pd    0.03681   -0.00794   -0.02366
 38 Pd    0.00355   -0.01045    0.01703
 39 O     0.01400    0.03845    0.02464
 40 O    -0.04376   -0.00625    0.01976
 41 O    -0.00575    0.09552    0.12532
 42 O    -0.00315   -0.00346   -0.00319
 43 Pd    0.06412    0.04714   -0.03953
 44 Pd   -0.22960   -0.28672    0.10015
 45 O    -0.00718    0.17354    0.23902
 46 O     0.02146    0.15115    0.07693
 47 O    -0.07299   -0.02434   -0.00266
 48 O    -0.00077    0.01595    0.90835
 49 Pd    0.00082    0.02741   -0.16514
 50 Pd   -0.00010   -0.03870    0.34439
 51 O    -1.45145   -0.01416   -0.73019
 52 O     1.45154   -0.01392   -0.73005
 53 O    -0.00117    0.03402   -1.19110
 54 O     0.00090   -0.00197    1.08605
 55 Pd   -0.00338    0.01749    0.25579
 56 Pd   -0.00182   -0.07304    0.43807
 57 O    -1.20121    0.01516    0.07278
 58 O     1.20264    0.01329    0.07409
 59 O    -0.00762   -0.00568   -0.44709
 60 O    -0.00108    0.16215   -0.09641
 61 Pd    0.02270    0.02108   -0.06027
 62 Pd   -0.00268   -0.01005    0.00956
 63 O     0.02189   -0.00847    0.00434
 64 O    -0.01847    0.00389    0.00579
 65 O    -0.00290   -0.01597    0.02030
 66 O    -0.00622    0.04407   -0.03687
 67 Pd    0.02414   -0.02382    0.00090
 68 Pd   -0.01930   -0.08091    0.03767
 69 O    -0.03844   -0.22601    0.20293
 70 O     0.05398   -0.20441    0.16434
 71 O     0.00450    0.02765   -0.00729
 72 N     0.15981    0.02239   -0.09214
 73 N    -0.03503   -0.44441    0.23741
 74 O    -0.66327    0.83126   -1.09711
 75 H     0.86288    0.27472    0.37195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     H               
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            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      3.199799    1.463566   23.394024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.230428    1.566649   24.489635    ( 0.0000,  0.0000,  0.0000)
  74 O      2.779911    4.000291   23.839013    ( 0.0000,  0.0000,  0.0000)
  75 H      3.640459    4.057921   24.267943    ( 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  18:04:03  -3.08   +inf  -350.593782    3      1      
iter:   2  18:08:14  -3.57  -3.09  -351.028321    3      1      
iter:   3  18:12:17  -3.84  -2.18  -350.594325    3      1      
iter:   4  18:16:06  -4.59  -3.00  -350.580669    3      1      
iter:   5  18:19:43  -5.23  -3.51  -350.577983    3      1      
iter:   6  18:23:46  -5.75  -3.62  -350.577655    2      1      
iter:   7  18:28:01  -5.67  -4.05  -350.576658    2      1      
iter:   8  18:32:11  -5.73  -4.02  -350.577306    3      1      
iter:   9  18:36:15  -5.78  -3.93  -350.577820    3      1      
iter:  10  18:40:05  -5.47  -3.87  -350.577544    2      1      
iter:  11  18:43:40  -6.34  -4.05  -350.576945    2      1      
iter:  12  18:47:53  -6.21  -4.24  -350.577220    2      1      
iter:  13  18:52:08  -6.62  -4.52  -350.577297    2      1      
iter:  14  18:56:15  -6.97  -4.24  -350.577132    2      1      
iter:  15  19:00:19  -7.21  -4.48  -350.577072    2      1      
iter:  16  19:03:53  -7.40  -4.54  -350.577130    2      1      

Converged after 16 iterations.

Dipole moment: (-55.042224, -37.483589, -0.044240) |e|*Ang

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

Kinetic:        +43.498152
Potential:     -253.029658
External:        +0.000000
XC:            -161.864455
Entropy (-ST):   -2.152799
Local:          +21.895230
--------------------------
Free energy:   -351.653530
Extrapolated:  -350.577130

Fermi level: -6.89763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94171    0.13521
  0   343     -6.92884    0.12831
  0   344     -6.89959    0.11220
  0   345     -6.85207    0.08623

  1   342     -6.90464    0.23000
  1   343     -6.88731    0.21076
  1   344     -6.86185    0.18289
  1   345     -6.85429    0.17481



Forces in eV/Ang:
  0 O     0.00007   -0.01940    0.91335
  1 Pd    0.00073   -0.00047   -0.16549
  2 Pd    0.00034    0.03922    0.34397
  3 O    -1.44181    0.00011   -0.73117
  4 O     1.44194    0.00002   -0.73100
  5 O    -0.00142   -0.04157   -1.19837
  6 O    -0.00069    0.00215    1.07633
  7 Pd   -0.00242    0.01628    0.27734
  8 Pd   -0.00265    0.10869    0.61161
  9 O    -1.17682    0.00351    0.07647
 10 O     1.17742    0.00417    0.07625
 11 O    -0.00966   -0.02105   -0.46661
 12 O     0.00279   -0.13465   -0.19260
 13 Pd   -0.00133   -0.02761   -0.05629
 14 Pd   -0.00341   -0.01509    0.00282
 15 O    -0.01436    0.01889    0.00474
 16 O     0.01428    0.02366    0.00987
 17 O    -0.00150    0.04324    0.07536
 18 O    -0.00309    0.00035   -0.03309
 19 Pd    0.00389   -0.05021   -0.00102
 20 Pd   -0.08745   -0.14683    0.09983
 21 O     0.07772   -0.12654   -0.14399
 22 O    -0.07920   -0.16214   -0.18591
 23 O    -0.02462   -0.01162   -0.00562
 24 O     0.00041    0.00480    0.88751
 25 Pd    0.00039   -0.02812   -0.16868
 26 Pd    0.00040   -0.00014    0.34600
 27 O    -1.44988    0.01389   -0.72979
 28 O     1.45018    0.01382   -0.72940
 29 O    -0.00186    0.00946   -1.19528
 30 O    -0.00083   -0.00114    1.12807
 31 Pd    0.00667   -0.02937    0.26983
 32 Pd   -0.00446   -0.04082    0.41917
 33 O    -1.19510   -0.02172    0.06231
 34 O     1.19551   -0.02050    0.05539
 35 O    -0.00490    0.01644   -0.49634
 36 O     0.01937   -0.01376    0.19359
 37 Pd    0.03687   -0.00684   -0.02584
 38 Pd    0.00363   -0.01030    0.01736
 39 O     0.01399    0.03840    0.02419
 40 O    -0.04378   -0.00634    0.01960
 41 O    -0.00578    0.09457    0.12150
 42 O    -0.00301   -0.00320   -0.00273
 43 Pd    0.06338    0.04673   -0.03499
 44 Pd   -0.23080   -0.28828    0.10316
 45 O    -0.00955    0.17375    0.25105
 46 O     0.02404    0.15088    0.07974
 47 O    -0.07484   -0.02368    0.00099
 48 O    -0.00077    0.01592    0.90739
 49 Pd    0.00084    0.02719   -0.16587
 50 Pd   -0.00009   -0.03881    0.34303
 51 O    -1.45186   -0.01428   -0.73038
 52 O     1.45196   -0.01404   -0.73023
 53 O    -0.00119    0.03401   -1.19074
 54 O     0.00089   -0.00208    1.08291
 55 Pd   -0.00335    0.01723    0.25396
 56 Pd   -0.00186   -0.07311    0.43670
 57 O    -1.20102    0.01488    0.07197
 58 O     1.20245    0.01301    0.07326
 59 O    -0.00762   -0.00582   -0.44749
 60 O    -0.00102    0.16249   -0.09731
 61 Pd    0.02288    0.02003   -0.06240
 62 Pd   -0.00279   -0.01024    0.00990
 63 O     0.02165   -0.00854    0.00399
 64 O    -0.01828    0.00390    0.00558
 65 O    -0.00280   -0.01581    0.01987
 66 O    -0.00632    0.04407   -0.03717
 67 Pd    0.02468   -0.02441    0.00355
 68 Pd   -0.01954   -0.08067    0.03803
 69 O    -0.03836   -0.22742    0.20817
 70 O     0.05424   -0.20569    0.16827
 71 O     0.00447    0.02629   -0.00707
 72 N     0.15891    0.06205   -0.24889
 73 N    -0.02802   -0.32693    0.44093
 74 O    -0.58282    0.80930   -1.15208
 75 H     0.81435    0.28264    0.36139

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     H               
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            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      3.198698    1.460051   23.398728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235227    1.559899   24.494264    ( 0.0000,  0.0000,  0.0000)
  74 O      2.771570    3.991720   23.842857    ( 0.0000,  0.0000,  0.0000)
  75 H      3.627955    4.066965   24.279552    ( 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  19:28:39  -3.08   +inf  -350.595175    3      1      
iter:   2  19:32:41  -3.42  -2.87  -351.009298    4      1      
iter:   3  19:36:35  -3.71  -2.23  -350.718499    3      1      
iter:   4  19:40:12  -4.10  -2.41  -350.574725    3      1      
iter:   5  19:44:11  -5.04  -3.40  -350.571038    3      1      
iter:   6  19:48:26  -5.42  -3.57  -350.570434    2      1      
iter:   7  19:52:43  -5.77  -3.77  -350.569973    3      1      
iter:   8  19:56:53  -5.94  -3.93  -350.569635    2      1      
iter:   9  20:00:56  -5.39  -3.99  -350.570441    2      1      
iter:  10  20:04:52  -5.94  -4.14  -350.570281    2      1      
iter:  11  20:08:28  -6.16  -4.16  -350.569713    2      1      
iter:  12  20:12:04  -5.97  -3.79  -350.570256    3      1      
iter:  13  20:16:18  -6.85  -4.42  -350.570457    2      1      
iter:  14  20:20:33  -6.69  -4.09  -350.570252    2      1      
iter:  15  20:24:48  -6.69  -4.46  -350.570204    2      1      
iter:  16  20:28:47  -6.80  -4.69  -350.570236    2      1      
iter:  17  20:32:43  -6.95  -4.44  -350.569990    2      1      
iter:  18  20:36:28  -7.31  -4.70  -350.570139    2      1      
iter:  19  20:39:58  -7.61  -5.07  -350.570106    2      1      

Converged after 19 iterations.

Dipole moment: (-55.041594, -37.482084, -0.042689) |e|*Ang

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

Kinetic:        +43.593020
Potential:     -253.121274
External:        +0.000000
XC:            -161.857133
Entropy (-ST):   -2.154019
Local:          +21.892290
--------------------------
Free energy:   -351.647115
Extrapolated:  -350.570106

Fermi level: -6.89604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.94008    0.13519
  0   343     -6.92711    0.12824
  0   344     -6.89824    0.11233
  0   345     -6.85086    0.08643

  1   342     -6.90295    0.22990
  1   343     -6.88557    0.21060
  1   344     -6.86036    0.18299
  1   345     -6.85281    0.17493



Forces in eV/Ang:
  0 O     0.00006   -0.01963    0.91319
  1 Pd    0.00073   -0.00086   -0.16449
  2 Pd    0.00035    0.03871    0.34409
  3 O    -1.44167   -0.00007   -0.73088
  4 O     1.44180   -0.00016   -0.73071
  5 O    -0.00141   -0.04150   -1.19817
  6 O    -0.00070    0.00160    1.07857
  7 Pd   -0.00239    0.01604    0.27833
  8 Pd   -0.00267    0.10774    0.61235
  9 O    -1.17691    0.00325    0.07684
 10 O     1.17752    0.00391    0.07663
 11 O    -0.00962   -0.02156   -0.46645
 12 O     0.00277   -0.13574   -0.19174
 13 Pd   -0.00129   -0.02692   -0.05741
 14 Pd   -0.00345   -0.01538    0.00305
 15 O    -0.01436    0.01884    0.00488
 16 O     0.01427    0.02358    0.00992
 17 O    -0.00077    0.04355    0.07257
 18 O    -0.00321    0.00048   -0.03326
 19 Pd    0.00479   -0.04915    0.00290
 20 Pd   -0.09111   -0.15242    0.09776
 21 O     0.07460   -0.12289   -0.14143
 22 O    -0.07673   -0.15893   -0.18410
 23 O    -0.02338   -0.01440   -0.00485
 24 O     0.00041    0.00488    0.88719
 25 Pd    0.00040   -0.02848   -0.16796
 26 Pd    0.00041    0.00009    0.34598
 27 O    -1.44957    0.01368   -0.72979
 28 O     1.44987    0.01362   -0.72940
 29 O    -0.00185    0.00941   -1.19490
 30 O    -0.00084   -0.00088    1.13097
 31 Pd    0.00672   -0.02964    0.27100
 32 Pd   -0.00450   -0.04035    0.42004
 33 O    -1.19506   -0.02202    0.06283
 34 O     1.19547   -0.02078    0.05591
 35 O    -0.00487    0.01665   -0.49603
 36 O     0.01936   -0.01306    0.19470
 37 Pd    0.03702   -0.00725   -0.02642
 38 Pd    0.00364   -0.01009    0.01778
 39 O     0.01407    0.03830    0.02452
 40 O    -0.04397   -0.00644    0.02006
 41 O    -0.00551    0.09293    0.12058
 42 O    -0.00308   -0.00327   -0.00348
 43 Pd    0.06629    0.04421   -0.03855
 44 Pd   -0.23512   -0.28075    0.06951
 45 O    -0.01005    0.17127    0.24758
 46 O     0.02334    0.14773    0.07536
 47 O    -0.07215   -0.02219    0.00077
 48 O    -0.00078    0.01605    0.90733
 49 Pd    0.00086    0.02792   -0.16502
 50 Pd   -0.00009   -0.03854    0.34322
 51 O    -1.45163   -0.01389   -0.73023
 52 O     1.45172   -0.01365   -0.73008
 53 O    -0.00116    0.03399   -1.19086
 54 O     0.00088   -0.00179    1.08470
 55 Pd   -0.00333    0.01774    0.25505
 56 Pd   -0.00189   -0.07267    0.43800
 57 O    -1.20101    0.01543    0.07240
 58 O     1.20245    0.01355    0.07370
 59 O    -0.00758   -0.00553   -0.44734
 60 O    -0.00112    0.16281   -0.09719
 61 Pd    0.02301    0.02033   -0.06337
 62 Pd   -0.00286   -0.01015    0.01004
 63 O     0.02175   -0.00840    0.00427
 64 O    -0.01837    0.00410    0.00581
 65 O    -0.00293   -0.01594    0.01945
 66 O    -0.00663    0.04402   -0.03776
 67 Pd    0.02613   -0.02319    0.00129
 68 Pd   -0.01953   -0.07744    0.04119
 69 O    -0.03863   -0.22736    0.20609
 70 O     0.05470   -0.20625    0.16682
 71 O     0.00456    0.02777   -0.00507
 72 N     0.16468    0.00255   -0.24371
 73 N     0.03228   -0.42360    0.47914
 74 O    -0.54101    0.83404   -1.04092
 75 H     0.76757    0.28094    0.34532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     H               
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            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      3.197669    1.456121   23.403554    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240475    1.552346   24.499088    ( 0.0000,  0.0000,  0.0000)
  74 O      2.763332    3.983711   23.847158    ( 0.0000,  0.0000,  0.0000)
  75 H      3.615506    4.076064   24.291011    ( 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  20:57:12  -3.07   +inf  -350.594289    3      1      
iter:   2  21:01:25  -3.43  -2.99  -351.241374    3      1      
iter:   3  21:05:39  -3.60  -2.10  -350.639837    3      1      
iter:   4  21:09:49  -4.35  -2.62  -350.570085    3      1      
iter:   5  21:13:52  -5.23  -3.50  -350.566735    3      1      
iter:   6  21:17:49  -5.51  -3.70  -350.564994    3      1      
iter:   7  21:21:24  -5.64  -3.70  -350.563085    2      1      
iter:   8  21:25:19  -5.92  -3.91  -350.564648    2      1      
iter:   9  21:29:31  -5.54  -3.91  -350.564581    2      1      
iter:  10  21:33:46  -5.40  -4.29  -350.564535    2      1      
iter:  11  21:38:00  -6.10  -4.46  -350.564437    2      1      
iter:  12  21:42:12  -6.30  -4.50  -350.564693    2      1      
iter:  13  21:46:14  -6.93  -4.34  -350.564615    2      1      
iter:  14  21:49:46  -6.89  -4.53  -350.564332    2      1      
iter:  15  21:53:15  -7.17  -4.23  -350.564545    2      1      
iter:  16  21:57:13  -7.34  -4.83  -350.564477    2      1      
iter:  17  22:01:18  -7.38  -4.95  -350.564375    2      1      
iter:  18  22:05:22  -7.80  -4.53  -350.564495    2      1      

Converged after 18 iterations.

Dipole moment: (-55.041563, -37.481822, -0.041105) |e|*Ang

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

Kinetic:        +43.602196
Potential:     -253.142633
External:        +0.000000
XC:            -161.838834
Entropy (-ST):   -2.155129
Local:          +21.892340
--------------------------
Free energy:   -351.642060
Extrapolated:  -350.564495

Fermi level: -6.89425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.93819    0.13514
  0   343     -6.92509    0.12811
  0   344     -6.89663    0.11243
  0   345     -6.84965    0.08674

  1   342     -6.90108    0.22981
  1   343     -6.88367    0.21048
  1   344     -6.85862    0.18305
  1   345     -6.85110    0.17501



Forces in eV/Ang:
  0 O     0.00006   -0.01948    0.91320
  1 Pd    0.00074   -0.00082   -0.16382
  2 Pd    0.00035    0.03893    0.34432
  3 O    -1.44131    0.00003   -0.73098
  4 O     1.44144   -0.00006   -0.73081
  5 O    -0.00141   -0.04143   -1.19825
  6 O    -0.00071    0.00177    1.08112
  7 Pd   -0.00236    0.01612    0.27937
  8 Pd   -0.00269    0.10773    0.61315
  9 O    -1.17703    0.00331    0.07693
 10 O     1.17764    0.00398    0.07671
 11 O    -0.00961   -0.02140   -0.46654
 12 O     0.00276   -0.13630   -0.19140
 13 Pd   -0.00119   -0.02608   -0.05849
 14 Pd   -0.00357   -0.01531    0.00305
 15 O    -0.01460    0.01895    0.00506
 16 O     0.01453    0.02369    0.01000
 17 O    -0.00037    0.04353    0.07001
 18 O    -0.00336    0.00081   -0.03349
 19 Pd    0.00522   -0.04861    0.00298
 20 Pd   -0.09365   -0.15196    0.10009
 21 O     0.07226   -0.11990   -0.14117
 22 O    -0.07484   -0.15716   -0.18549
 23 O    -0.02384   -0.01424   -0.00608
 24 O     0.00040    0.00479    0.88726
 25 Pd    0.00041   -0.02833   -0.16722
 26 Pd    0.00041    0.00001    0.34629
 27 O    -1.44924    0.01378   -0.72982
 28 O     1.44954    0.01371   -0.72942
 29 O    -0.00186    0.00936   -1.19490
 30 O    -0.00085   -0.00094    1.13322
 31 Pd    0.00676   -0.02955    0.27189
 32 Pd   -0.00453   -0.04028    0.42068
 33 O    -1.19524   -0.02191    0.06300
 34 O     1.19563   -0.02066    0.05606
 35 O    -0.00486    0.01655   -0.49608
 36 O     0.01941   -0.01238    0.19504
 37 Pd    0.03720   -0.00714   -0.02776
 38 Pd    0.00361   -0.01008    0.01774
 39 O     0.01409    0.03838    0.02459
 40 O    -0.04411   -0.00638    0.02020
 41 O    -0.00527    0.09180    0.12045
 42 O    -0.00312   -0.00340   -0.00388
 43 Pd    0.06746    0.04311   -0.03780
 44 Pd   -0.23726   -0.27884    0.05744
 45 O    -0.01182    0.17091    0.25343
 46 O     0.02455    0.14704    0.07563
 47 O    -0.07198   -0.02177    0.00201
 48 O    -0.00078    0.01600    0.90730
 49 Pd    0.00088    0.02773   -0.16427
 50 Pd   -0.00009   -0.03865    0.34336
 51 O    -1.45129   -0.01407   -0.73029
 52 O     1.45138   -0.01384   -0.73013
 53 O    -0.00116    0.03397   -1.19114
 54 O     0.00087   -0.00190    1.08757
 55 Pd   -0.00331    0.01756    0.25603
 56 Pd   -0.00192   -0.07278    0.43940
 57 O    -1.20117    0.01526    0.07249
 58 O     1.20262    0.01337    0.07377
 59 O    -0.00758   -0.00560   -0.44734
 60 O    -0.00117    0.16251   -0.09799
 61 Pd    0.02317    0.01992   -0.06460
 62 Pd   -0.00294   -0.01022    0.01028
 63 O     0.02180   -0.00858    0.00437
 64 O    -0.01842    0.00394    0.00581
 65 O    -0.00309   -0.01621    0.02031
 66 O    -0.00671    0.04388   -0.03828
 67 Pd    0.02711   -0.02277    0.00082
 68 Pd   -0.01963   -0.07535    0.04089
 69 O    -0.03893   -0.22872    0.20745
 70 O     0.05531   -0.20788    0.16754
 71 O     0.00458    0.02716   -0.00515
 72 N     0.18254    0.01778   -0.23594
 73 N     0.02663   -0.44688    0.48122
 74 O    -0.52418    0.81139   -0.98436
 75 H     0.71213    0.28211    0.33046

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     H               
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            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      3.196504    1.451978   23.408301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245877    1.544900   24.504056    ( 0.0000,  0.0000,  0.0000)
  74 O      2.755195    3.975648   23.851444    ( 0.0000,  0.0000,  0.0000)
  75 H      3.603083    4.085151   24.302577    ( 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  22:20:16  -3.06   +inf  -350.692034    3      1      
iter:   2  22:23:58  -2.71  -2.51  -356.824979    3      1      
iter:   3  22:27:35  -3.07  -1.68  -350.638173    4      1      
iter:   4  22:31:12  -3.52  -2.59  -350.582967    3      1      
iter:   5  22:35:21  -4.56  -2.94  -350.561623    3      1      
iter:   6  22:39:33  -4.94  -3.40  -350.560312    2      1      
iter:   7  22:43:48  -5.32  -3.64  -350.559786    3      1      
iter:   8  22:48:03  -5.56  -3.46  -350.559003    3      1      
iter:   9  22:52:16  -6.03  -4.01  -350.559182    2      1      
iter:  10  22:56:19  -5.77  -3.49  -350.559504    3      1      
iter:  11  23:00:22  -5.77  -3.76  -350.558802    3      1      
iter:  12  23:04:01  -5.81  -4.25  -350.559145    2      1      
iter:  13  23:07:48  -6.49  -4.17  -350.559097    2      1      
iter:  14  23:12:04  -6.28  -4.12  -350.559116    2      1      
iter:  15  23:16:05  -6.79  -4.47  -350.558821    2      1      
iter:  16  23:19:59  -6.85  -4.53  -350.559142    2      1      
iter:  17  23:23:28  -6.75  -4.48  -350.558895    2      1      
iter:  18  23:26:56  -7.05  -4.51  -350.559034    2      1      
iter:  19  23:30:43  -7.43  -4.75  -350.558957    2      1      

Converged after 19 iterations.

Dipole moment: (-55.041692, -37.481374, -0.038920) |e|*Ang

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

Kinetic:        +43.568759
Potential:     -253.130348
External:        +0.000000
XC:            -161.808703
Entropy (-ST):   -2.156347
Local:          +21.889510
--------------------------
Free energy:   -351.637130
Extrapolated:  -350.558957

Fermi level: -6.89270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.93654    0.13509
  0   343     -6.92354    0.12811
  0   344     -6.89557    0.11271
  0   345     -6.84873    0.08707

  1   342     -6.89961    0.22990
  1   343     -6.88232    0.21071
  1   344     -6.85694    0.18291
  1   345     -6.84936    0.17481



Forces in eV/Ang:
  0 O     0.00005   -0.01941    0.91306
  1 Pd    0.00074   -0.00071   -0.16393
  2 Pd    0.00035    0.03911    0.34465
  3 O    -1.44153    0.00013   -0.73114
  4 O     1.44166    0.00004   -0.73097
  5 O    -0.00139   -0.04135   -1.19810
  6 O    -0.00072    0.00196    1.07981
  7 Pd   -0.00232    0.01634    0.27861
  8 Pd   -0.00273    0.10780    0.61178
  9 O    -1.17665    0.00350    0.07685
 10 O     1.17725    0.00418    0.07663
 11 O    -0.00958   -0.02111   -0.46687
 12 O     0.00271   -0.13723   -0.19045
 13 Pd   -0.00113   -0.02501   -0.05951
 14 Pd   -0.00363   -0.01503    0.00365
 15 O    -0.01438    0.01919    0.00535
 16 O     0.01431    0.02391    0.01039
 17 O    -0.00011    0.04366    0.06779
 18 O    -0.00351    0.00072   -0.03297
 19 Pd    0.00580   -0.04737    0.00426
 20 Pd   -0.09607   -0.15222    0.10138
 21 O     0.07065   -0.11692   -0.13951
 22 O    -0.07400   -0.15539   -0.18523
 23 O    -0.02395   -0.01527   -0.00752
 24 O     0.00040    0.00472    0.88713
 25 Pd    0.00042   -0.02826   -0.16718
 26 Pd    0.00041   -0.00013    0.34667
 27 O    -1.44953    0.01380   -0.72990
 28 O     1.44983    0.01374   -0.72949
 29 O    -0.00186    0.00931   -1.19485
 30 O    -0.00085   -0.00111    1.13177
 31 Pd    0.00682   -0.02949    0.27109
 32 Pd   -0.00457   -0.04041    0.41933
 33 O    -1.19490   -0.02186    0.06295
 34 O     1.19527   -0.02060    0.05600
 35 O    -0.00485    0.01634   -0.49645
 36 O     0.01941   -0.01211    0.19623
 37 Pd    0.03726   -0.00663   -0.02833
 38 Pd    0.00364   -0.01016    0.01840
 39 O     0.01416    0.03838    0.02482
 40 O    -0.04423   -0.00637    0.02067
 41 O    -0.00517    0.09024    0.11893
 42 O    -0.00312   -0.00330   -0.00343
 43 Pd    0.06868    0.04182   -0.03772
 44 Pd   -0.23927   -0.27564    0.04139
 45 O    -0.01360    0.16912    0.25623
 46 O     0.02573    0.14463    0.07429
 47 O    -0.07121   -0.02064    0.00298
 48 O    -0.00078    0.01600    0.90705
 49 Pd    0.00089    0.02756   -0.16438
 50 Pd   -0.00008   -0.03870    0.34347
 51 O    -1.45153   -0.01421   -0.73042
 52 O     1.45162   -0.01397   -0.73025
 53 O    -0.00117    0.03398   -1.19128
 54 O     0.00086   -0.00192    1.08665
 55 Pd   -0.00329    0.01730    0.25527
 56 Pd   -0.00196   -0.07276    0.43877
 57 O    -1.20074    0.01502    0.07242
 58 O     1.20220    0.01313    0.07370
 59 O    -0.00756   -0.00567   -0.44755
 60 O    -0.00115    0.16294   -0.09793
 61 Pd    0.02330    0.01889   -0.06555
 62 Pd   -0.00304   -0.01040    0.01079
 63 O     0.02178   -0.00883    0.00463
 64 O    -0.01842    0.00371    0.00620
 65 O    -0.00294   -0.01600    0.01937
 66 O    -0.00692    0.04389   -0.03831
 67 Pd    0.02812   -0.02289    0.00081
 68 Pd   -0.01977   -0.07398    0.04180
 69 O    -0.03900   -0.22901    0.20839
 70 O     0.05557   -0.20844    0.16849
 71 O     0.00466    0.02705   -0.00449
 72 N     0.19508    0.03063   -0.20723
 73 N     0.02936   -0.40703    0.42358
 74 O    -0.44643    0.83078   -0.97502
 75 H     0.64550    0.27772    0.29870

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     H               
                N                 
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            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      3.195236    1.447546   23.413099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.251544    1.538082   24.508506    ( 0.0000,  0.0000,  0.0000)
  74 O      2.747788    3.968021   23.855379    ( 0.0000,  0.0000,  0.0000)
  75 H      3.590468    4.094285   24.314023    ( 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  23:41:59  -3.08   +inf  -350.609513    3      1      
iter:   2  23:46:02  -3.15  -2.76  -352.574850    3      1      
iter:   3  23:50:03  -3.34  -1.88  -350.600594    3      1      
iter:   4  23:53:51  -4.21  -2.75  -350.560563    3      1      
iter:   5  23:57:28  -4.76  -3.45  -350.561864    2      1      
iter:   6  00:01:06  -5.39  -3.26  -350.554835    3      1      
iter:   7  00:05:20  -5.64  -3.71  -350.552872    2      1      
iter:   8  00:09:34  -5.92  -3.82  -350.552930    2      1      
iter:   9  00:13:48  -5.80  -3.90  -350.552814    2      1      
iter:  10  00:18:00  -5.50  -4.12  -350.552528    3      1      
iter:  11  00:22:05  -5.66  -3.95  -350.553842    3      1      
iter:  12  00:25:56  -6.21  -3.74  -350.552649    2      1      
iter:  13  00:29:25  -6.37  -4.11  -350.552727    2      1      
iter:  14  00:33:02  -6.39  -4.33  -350.552986    2      1      
iter:  15  00:37:06  -7.09  -4.32  -350.552989    2      1      
iter:  16  00:41:12  -7.21  -4.36  -350.552946    2      1      
iter:  17  00:45:17  -6.93  -4.45  -350.552749    3      1      
iter:  18  00:49:22  -7.20  -4.34  -350.552860    2      1      
iter:  19  00:53:27  -7.57  -4.84  -350.552998    2      1      

Converged after 19 iterations.

Dipole moment: (-55.041883, -37.481389, -0.036281) |e|*Ang

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

Kinetic:        +43.554016
Potential:     -253.130946
External:        +0.000000
XC:            -161.790069
Entropy (-ST):   -2.157034
Local:          +21.892517
--------------------------
Free energy:   -351.631516
Extrapolated:  -350.552998

Fermi level: -6.89117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.93500    0.13508
  0   343     -6.92224    0.12824
  0   344     -6.89474    0.11310
  0   345     -6.84818    0.08759

  1   342     -6.89799    0.22980
  1   343     -6.88064    0.21053
  1   344     -6.85521    0.18269
  1   345     -6.84771    0.17469



Forces in eV/Ang:
  0 O     0.00005   -0.01937    0.91323
  1 Pd    0.00075   -0.00091   -0.16346
  2 Pd    0.00036    0.03902    0.34467
  3 O    -1.44216    0.00007   -0.73070
  4 O     1.44229   -0.00001   -0.73052
  5 O    -0.00139   -0.04125   -1.19681
  6 O    -0.00074    0.00185    1.07341
  7 Pd   -0.00228    0.01626    0.27602
  8 Pd   -0.00275    0.10742    0.61024
  9 O    -1.17720    0.00337    0.07634
 10 O     1.17780    0.00405    0.07612
 11 O    -0.00958   -0.02119   -0.46746
 12 O     0.00269   -0.13784   -0.19113
 13 Pd   -0.00097   -0.02441   -0.06439
 14 Pd   -0.00372   -0.01525    0.00045
 15 O    -0.01474    0.01906    0.00449
 16 O     0.01468    0.02378    0.00962
 17 O     0.00020    0.04399    0.06157
 18 O    -0.00356    0.00140   -0.03164
 19 Pd    0.00615   -0.04703    0.00422
 20 Pd   -0.09930   -0.15295    0.10454
 21 O     0.07007   -0.11475   -0.13643
 22 O    -0.07405   -0.15466   -0.18417
 23 O    -0.02470   -0.01461   -0.00760
 24 O     0.00040    0.00467    0.88732
 25 Pd    0.00043   -0.02825   -0.16674
 26 Pd    0.00041   -0.00006    0.34672
 27 O    -1.45011    0.01381   -0.72954
 28 O     1.45040    0.01375   -0.72911
 29 O    -0.00186    0.00926   -1.19355
 30 O    -0.00086   -0.00099    1.12532
 31 Pd    0.00685   -0.02950    0.26852
 32 Pd   -0.00461   -0.04010    0.41775
 33 O    -1.19539   -0.02187    0.06253
 34 O     1.19576   -0.02059    0.05556
 35 O    -0.00487    0.01639   -0.49693
 36 O     0.01939   -0.01135    0.19513
 37 Pd    0.03734   -0.00679   -0.03366
 38 Pd    0.00370   -0.00993    0.01514
 39 O     0.01411    0.03843    0.02338
 40 O    -0.04420   -0.00633    0.01942
 41 O    -0.00561    0.08894    0.11424
 42 O    -0.00291   -0.00383   -0.00225
 43 Pd    0.06960    0.04080   -0.03680
 44 Pd   -0.24032   -0.27310    0.03113
 45 O    -0.01414    0.16863    0.26298
 46 O     0.02591    0.14399    0.07407
 47 O    -0.07246   -0.02096    0.00510
 48 O    -0.00079    0.01600    0.90730
 49 Pd    0.00091    0.02776   -0.16391
 50 Pd   -0.00008   -0.03869    0.34353
 51 O    -1.45214   -0.01416   -0.72997
 52 O     1.45223   -0.01392   -0.72981
 53 O    -0.00117    0.03395   -1.19041
 54 O     0.00085   -0.00193    1.08014
 55 Pd   -0.00326    0.01741    0.25265
 56 Pd   -0.00199   -0.07274    0.43770
 57 O    -1.20129    0.01516    0.07191
 58 O     1.20275    0.01326    0.07318
 59 O    -0.00747   -0.00566   -0.44832
 60 O    -0.00111    0.16248   -0.09966
 61 Pd    0.02342    0.01896   -0.07062
 62 Pd   -0.00325   -0.01039    0.00803
 63 O     0.02174   -0.00876    0.00370
 64 O    -0.01836    0.00381    0.00534
 65 O    -0.00251   -0.01636    0.01424
 66 O    -0.00745    0.04382   -0.03744
 67 Pd    0.02878   -0.02221   -0.00003
 68 Pd   -0.01993   -0.07173    0.04251
 69 O    -0.03758   -0.22971    0.21174
 70 O     0.05452   -0.20943    0.17104
 71 O     0.00461    0.02655   -0.00392
 72 N     0.18952    0.03443   -0.24622
 73 N     0.01517   -0.38315    0.41451
 74 O    -0.43129    0.82115   -0.91145
 75 H     0.58178    0.28750    0.29638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.193393    1.442492   23.417300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257369    1.532000   24.512768    ( 0.0000,  0.0000,  0.0000)
  74 O      2.740530    3.960494   23.859312    ( 0.0000,  0.0000,  0.0000)
  75 H      3.577859    4.103490   24.325906    ( 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  01:04:20  -3.07   +inf  -350.874175    3      1      
iter:   2  01:07:56  -2.19  -2.25  -366.165316    37     1      
iter:   3  01:11:56  -2.65  -1.51  -350.954443    34     1      
iter:   4  01:16:12  -3.12  -2.32  -350.598005    4      1      
iter:   5  01:20:27  -3.92  -2.82  -350.596047    3      1      
iter:   6  01:24:41  -3.98  -2.75  -350.546247    3      1      
iter:   7  01:28:54  -4.54  -3.63  -350.552030    3      1      
iter:   8  01:33:08  -5.09  -3.30  -350.546528    3      1      
iter:   9  01:37:16  -5.53  -3.63  -350.547071    2      1      
iter:  10  01:41:18  -5.83  -4.02  -350.546959    2      1      
iter:  11  01:45:15  -5.57  -3.92  -350.546235    3      1      
iter:  12  01:48:51  -5.44  -4.17  -350.547302    2      1      
iter:  13  01:52:35  -5.95  -3.81  -350.546427    2      1      
iter:  14  01:56:49  -6.41  -4.32  -350.547021    2      1      
iter:  15  02:01:04  -6.52  -3.90  -350.546589    2      1      
iter:  16  02:05:18  -6.65  -4.30  -350.546658    2      1      
iter:  17  02:09:23  -6.98  -4.45  -350.546729    2      1      
iter:  18  02:13:27  -7.31  -4.21  -350.546630    2      1      
iter:  19  02:17:29  -7.21  -4.36  -350.546429    2      1      
iter:  20  02:21:24  -7.31  -4.42  -350.546562    2      1      
iter:  21  02:25:19  -6.68  -4.48  -350.546397    2      1      
iter:  22  02:28:59  -7.34  -4.92  -350.546488    2      1      
iter:  23  02:32:20  -7.99  -5.04  -350.546550    2      1      

Converged after 23 iterations.

Dipole moment: (-55.042334, -37.481542, -0.034028) |e|*Ang

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

Kinetic:        +43.463084
Potential:     -253.065395
External:        +0.000000
XC:            -161.752643
Entropy (-ST):   -2.158321
Local:          +21.887565
--------------------------
Free energy:   -351.625711
Extrapolated:  -350.546550

Fermi level: -6.88898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.93268    0.13501
  0   343     -6.91978    0.12809
  0   344     -6.89275    0.11321
  0   345     -6.84635    0.08778

  1   342     -6.89581    0.22981
  1   343     -6.87853    0.21062
  1   344     -6.85308    0.18276
  1   345     -6.84551    0.17467



Forces in eV/Ang:
  0 O     0.00005   -0.01940    0.91264
  1 Pd    0.00075   -0.00102   -0.16329
  2 Pd    0.00036    0.03898    0.34418
  3 O    -1.44217    0.00004   -0.73089
  4 O     1.44230   -0.00004   -0.73071
  5 O    -0.00138   -0.04121   -1.19706
  6 O    -0.00075    0.00179    1.07602
  7 Pd   -0.00225    0.01622    0.27665
  8 Pd   -0.00278    0.10712    0.61031
  9 O    -1.17700    0.00333    0.07637
 10 O     1.17760    0.00402    0.07615
 11 O    -0.00956   -0.02124   -0.46709
 12 O     0.00267   -0.13895   -0.18985
 13 Pd   -0.00087   -0.02336   -0.06387
 14 Pd   -0.00377   -0.01520    0.00260
 15 O    -0.01465    0.01914    0.00497
 16 O     0.01458    0.02381    0.01011
 17 O     0.00057    0.04425    0.06045
 18 O    -0.00374    0.00112   -0.03168
 19 Pd    0.00697   -0.04610    0.00533
 20 Pd   -0.10250   -0.15496    0.10430
 21 O     0.06798   -0.11189   -0.13668
 22 O    -0.07301   -0.15343   -0.18643
 23 O    -0.02460   -0.01586   -0.00910
 24 O     0.00040    0.00468    0.88674
 25 Pd    0.00044   -0.02827   -0.16662
 26 Pd    0.00041   -0.00003    0.34623
 27 O    -1.45011    0.01379   -0.72979
 28 O     1.45040    0.01373   -0.72935
 29 O    -0.00186    0.00921   -1.19387
 30 O    -0.00086   -0.00095    1.12795
 31 Pd    0.00690   -0.02951    0.26914
 32 Pd   -0.00465   -0.03991    0.41782
 33 O    -1.19518   -0.02188    0.06262
 34 O     1.19553   -0.02060    0.05564
 35 O    -0.00485    0.01640   -0.49660
 36 O     0.01944   -0.01063    0.19679
 37 Pd    0.03745   -0.00669   -0.03267
 38 Pd    0.00370   -0.00985    0.01739
 39 O     0.01421    0.03834    0.02395
 40 O    -0.04438   -0.00640    0.02022
 41 O    -0.00530    0.08780    0.11436
 42 O    -0.00306   -0.00357   -0.00240
 43 Pd    0.07139    0.03961   -0.03770
 44 Pd   -0.24199   -0.26956    0.01389
 45 O    -0.01595    0.16717    0.26480
 46 O     0.02693    0.14200    0.07344
 47 O    -0.07093   -0.01975    0.00580
 48 O    -0.00079    0.01602    0.90671
 49 Pd    0.00092    0.02788   -0.16378
 50 Pd   -0.00008   -0.03868    0.34295
 51 O    -1.45215   -0.01411   -0.73018
 52 O     1.45223   -0.01387   -0.73001
 53 O    -0.00116    0.03397   -1.19090
 54 O     0.00084   -0.00192    1.08275
 55 Pd   -0.00324    0.01744    0.25331
 56 Pd   -0.00202   -0.07264    0.43847
 57 O    -1.20104    0.01521    0.07195
 58 O     1.20250    0.01331    0.07321
 59 O    -0.00750   -0.00563   -0.44772
 60 O    -0.00117    0.16276   -0.09933
 61 Pd    0.02346    0.01837   -0.07001
 62 Pd   -0.00332   -0.01049    0.01004
 63 O     0.02170   -0.00877    0.00417
 64 O    -0.01834    0.00386    0.00584
 65 O    -0.00268   -0.01627    0.01692
 66 O    -0.00739    0.04379   -0.03795
 67 Pd    0.02987   -0.02203   -0.00022
 68 Pd   -0.02007   -0.07013    0.04423
 69 O    -0.03849   -0.23054    0.21151
 70 O     0.05558   -0.21047    0.17089
 71 O     0.00467    0.02644   -0.00323
 72 N     0.18311    0.05369   -0.18335
 73 N    -0.02647   -0.38684    0.38339
 74 O    -0.35167    0.79995   -0.89145
 75 H     0.52366    0.27238    0.25042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.191073    1.437159   23.421860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.262910    1.526238   24.516898    ( 0.0000,  0.0000,  0.0000)
  74 O      2.734248    3.953041   23.862718    ( 0.0000,  0.0000,  0.0000)
  75 H      3.565306    4.112506   24.337549    ( 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  02:41:25  -3.11   +inf  -350.599793    3      1      
iter:   2  02:45:40  -2.95  -2.63  -353.729072    3      1      
iter:   3  02:49:54  -3.40  -1.81  -350.575597    4      1      
iter:   4  02:54:07  -3.83  -2.79  -350.543311    3      1      
iter:   5  02:58:20  -4.48  -3.18  -350.541427    3      1      
iter:   6  03:02:35  -5.09  -3.73  -350.540948    2      1      
iter:   7  03:06:48  -5.57  -3.84  -350.540801    3      1      
iter:   8  03:10:49  -5.72  -3.98  -350.540248    2      1      
iter:   9  03:14:50  -5.66  -4.00  -350.541844    3      1      
iter:  10  03:18:44  -5.36  -3.63  -350.540282    2      1      
iter:  11  03:22:19  -6.01  -3.97  -350.540627    2      1      
iter:  12  03:26:15  -6.29  -4.15  -350.540652    2      1      
iter:  13  03:30:20  -7.02  -4.35  -350.540565    2      1      
iter:  14  03:34:24  -6.80  -4.21  -350.540609    3      1      
iter:  15  03:38:29  -7.05  -4.30  -350.540601    2      1      
iter:  16  03:42:34  -6.70  -4.44  -350.539960    2      1      
iter:  17  03:46:39  -6.86  -3.88  -350.540614    2      1      
iter:  18  03:50:43  -7.32  -4.36  -350.540433    2      1      
iter:  19  03:54:47  -6.79  -4.85  -350.540477    2      1      
iter:  20  03:58:39  -7.10  -4.32  -350.540396    2      1      
iter:  21  04:02:19  -7.57  -4.96  -350.540330    2      1      

Converged after 21 iterations.

Dipole moment: (-55.043199, -37.481715, -0.032020) |e|*Ang

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

Kinetic:        +43.455350
Potential:     -253.069719
External:        +0.000000
XC:            -161.732130
Entropy (-ST):   -2.159613
Local:          +21.885975
--------------------------
Free energy:   -351.620137
Extrapolated:  -350.540330

Fermi level: -6.88679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.93035    0.13494
  0   343     -6.91730    0.12793
  0   344     -6.89071    0.11328
  0   345     -6.84443    0.08792

  1   342     -6.89360    0.22979
  1   343     -6.87636    0.21064
  1   344     -6.85101    0.18289
  1   345     -6.84339    0.17473



Forces in eV/Ang:
  0 O     0.00004   -0.01946    0.91220
  1 Pd    0.00075   -0.00120   -0.16313
  2 Pd    0.00036    0.03891    0.34365
  3 O    -1.44178   -0.00002   -0.73136
  4 O     1.44191   -0.00010   -0.73118
  5 O    -0.00137   -0.04121   -1.19742
  6 O    -0.00076    0.00166    1.07997
  7 Pd   -0.00222    0.01614    0.27811
  8 Pd   -0.00280    0.10674    0.61101
  9 O    -1.17700    0.00325    0.07650
 10 O     1.17760    0.00394    0.07628
 11 O    -0.00953   -0.02136   -0.46706
 12 O     0.00269   -0.13971   -0.18896
 13 Pd   -0.00073   -0.02239   -0.06404
 14 Pd   -0.00383   -0.01517    0.00369
 15 O    -0.01477    0.01921    0.00557
 16 O     0.01469    0.02384    0.01068
 17 O     0.00111    0.04469    0.05833
 18 O    -0.00388    0.00123   -0.03232
 19 Pd    0.00790   -0.04533    0.00639
 20 Pd   -0.10644   -0.15778    0.10356
 21 O     0.06496   -0.10855   -0.13628
 22 O    -0.07116   -0.15189   -0.18839
 23 O    -0.02443   -0.01688   -0.01076
 24 O     0.00039    0.00470    0.88630
 25 Pd    0.00045   -0.02830   -0.16653
 26 Pd    0.00042    0.00003    0.34568
 27 O    -1.44969    0.01376   -0.73034
 28 O     1.44998    0.01370   -0.72990
 29 O    -0.00187    0.00919   -1.19430
 30 O    -0.00086   -0.00086    1.13199
 31 Pd    0.00694   -0.02957    0.27061
 32 Pd   -0.00469   -0.03958    0.41863
 33 O    -1.19519   -0.02193    0.06283
 34 O     1.19552   -0.02065    0.05584
 35 O    -0.00482    0.01645   -0.49652
 36 O     0.01950   -0.00980    0.19763
 37 Pd    0.03755   -0.00689   -0.03275
 38 Pd    0.00368   -0.00980    0.01858
 39 O     0.01420    0.03828    0.02473
 40 O    -0.04447   -0.00644    0.02117
 41 O    -0.00515    0.08685    0.11460
 42 O    -0.00317   -0.00361   -0.00329
 43 Pd    0.07319    0.03836   -0.03830
 44 Pd   -0.24309   -0.26663   -0.00165
 45 O    -0.01749    0.16571    0.26695
 46 O     0.02755    0.14030    0.07284
 47 O    -0.06874   -0.01899    0.00702
 48 O    -0.00080    0.01606    0.90632
 49 Pd    0.00094    0.02808   -0.16362
 50 Pd   -0.00008   -0.03865    0.34238
 51 O    -1.45174   -0.01401   -0.73068
 52 O     1.45182   -0.01378   -0.73050
 53 O    -0.00115    0.03399   -1.19154
 54 O     0.00083   -0.00187    1.08663
 55 Pd   -0.00323    0.01758    0.25478
 56 Pd   -0.00204   -0.07260    0.43980
 57 O    -1.20102    0.01535    0.07208
 58 O     1.20250    0.01344    0.07335
 59 O    -0.00753   -0.00557   -0.44755
 60 O    -0.00122    0.16260   -0.09957
 61 Pd    0.02346    0.01811   -0.07018
 62 Pd   -0.00335   -0.01054    0.01110
 63 O     0.02163   -0.00879    0.00480
 64 O    -0.01826    0.00387    0.00645
 65 O    -0.00292   -0.01643    0.01880
 66 O    -0.00731    0.04369   -0.03898
 67 Pd    0.03103   -0.02149   -0.00044
 68 Pd   -0.02020   -0.06808    0.04454
 69 O    -0.03967   -0.23151    0.21142
 70 O     0.05683   -0.21187    0.17098
 71 O     0.00481    0.02644   -0.00265
 72 N     0.16198    0.04465   -0.16464
 73 N    -0.00416   -0.41244    0.40789
 74 O    -0.27772    0.81441   -0.86846
 75 H     0.47274    0.26398    0.22635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.188127    1.431290   23.426499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.268829    1.520528   24.521163    ( 0.0000,  0.0000,  0.0000)
  74 O      2.728730    3.945857   23.865847    ( 0.0000,  0.0000,  0.0000)
  75 H      3.552773    4.121431   24.349223    ( 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  04:10:53  -3.08   +inf  -350.637008    3      1      
iter:   2  04:14:31  -2.88  -2.60  -354.856918    3      1      
iter:   3  04:18:13  -3.12  -1.74  -350.549661    3      1      
iter:   4  04:22:26  -3.91  -3.23  -350.557404    3      1      
iter:   5  04:26:39  -4.74  -2.94  -350.538086    3      1      
iter:   6  04:30:46  -5.21  -3.30  -350.536811    3      1      
iter:   7  04:34:41  -5.63  -3.80  -350.535443    3      1      
iter:   8  04:38:16  -5.67  -3.61  -350.534746    3      1      
iter:   9  04:41:53  -5.48  -3.91  -350.534709    2      1      
iter:  10  04:45:43  -5.42  -4.05  -350.534789    3      1      
iter:  11  04:49:58  -6.08  -4.20  -350.534501    3      1      
iter:  12  04:54:11  -6.20  -4.12  -350.535348    3      1      
iter:  13  04:58:17  -6.58  -3.87  -350.534863    2      1      
iter:  14  05:02:19  -6.58  -4.36  -350.534970    2      1      
iter:  15  05:05:54  -6.97  -4.34  -350.535018    2      1      
iter:  16  05:09:31  -7.24  -4.22  -350.534777    2      1      
iter:  17  05:13:22  -7.24  -4.79  -350.534748    2      1      
iter:  18  05:17:28  -7.52  -4.76  -350.534925    2      1      

Converged after 18 iterations.

Dipole moment: (-55.044465, -37.482290, -0.028797) |e|*Ang

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

Kinetic:        +43.457444
Potential:     -253.093115
External:        +0.000000
XC:            -161.706069
Entropy (-ST):   -2.160170
Local:          +21.886900
--------------------------
Free energy:   -351.615010
Extrapolated:  -350.534925

Fermi level: -6.88497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.92847    0.13490
  0   343     -6.91576    0.12808
  0   344     -6.88967    0.11372
  0   345     -6.84347    0.08838

  1   342     -6.89181    0.22982
  1   343     -6.87463    0.21075
  1   344     -6.84887    0.18254
  1   345     -6.84123    0.17438



Forces in eV/Ang:
  0 O     0.00005   -0.01936    0.91310
  1 Pd    0.00075   -0.00123   -0.16319
  2 Pd    0.00037    0.03896    0.34400
  3 O    -1.44216    0.00005   -0.73075
  4 O     1.44229   -0.00003   -0.73056
  5 O    -0.00137   -0.04109   -1.19670
  6 O    -0.00077    0.00177    1.07169
  7 Pd   -0.00218    0.01624    0.27521
  8 Pd   -0.00283    0.10668    0.60868
  9 O    -1.17725    0.00330    0.07621
 10 O     1.17784    0.00400    0.07599
 11 O    -0.00954   -0.02121   -0.46748
 12 O     0.00266   -0.14005   -0.18908
 13 Pd   -0.00047   -0.02119   -0.06762
 14 Pd   -0.00390   -0.01521    0.00119
 15 O    -0.01492    0.01929    0.00515
 16 O     0.01484    0.02390    0.01038
 17 O     0.00159    0.04531    0.05304
 18 O    -0.00391    0.00195   -0.03075
 19 Pd    0.00835   -0.04486    0.00691
 20 Pd   -0.11034   -0.15835    0.10806
 21 O     0.06446   -0.10567   -0.13395
 22 O    -0.07202   -0.15217   -0.18993
 23 O    -0.02586   -0.01623   -0.01143
 24 O     0.00039    0.00461    0.88721
 25 Pd    0.00046   -0.02822   -0.16652
 26 Pd    0.00042   -0.00001    0.34610
 27 O    -1.45006    0.01379   -0.72970
 28 O     1.45035    0.01373   -0.72924
 29 O    -0.00187    0.00910   -1.19357
 30 O    -0.00086   -0.00092    1.12358
 31 Pd    0.00697   -0.02954    0.26767
 32 Pd   -0.00473   -0.03945    0.41645
 33 O    -1.19542   -0.02189    0.06254
 34 O     1.19575   -0.02060    0.05554
 35 O    -0.00483    0.01633   -0.49684
 36 O     0.01945   -0.00925    0.19685
 37 Pd    0.03768   -0.00730   -0.03690
 38 Pd    0.00370   -0.00971    0.01600
 39 O     0.01423    0.03832    0.02396
 40 O    -0.04453   -0.00635    0.02047
 41 O    -0.00533    0.08571    0.11262
 42 O    -0.00296   -0.00419   -0.00180
 43 Pd    0.07332    0.03755   -0.03609
 44 Pd   -0.24213   -0.26580   -0.00560
 45 O    -0.01839    0.16439    0.27384
 46 O     0.02812    0.13922    0.07236
 47 O    -0.06981   -0.01935    0.00900
 48 O    -0.00080    0.01605    0.90715
 49 Pd    0.00096    0.02803   -0.16367
 50 Pd   -0.00007   -0.03867    0.34265
 51 O    -1.45212   -0.01411   -0.73002
 52 O     1.45220   -0.01387   -0.72984
 53 O    -0.00116    0.03398   -1.19115
 54 O     0.00082   -0.00194    1.07858
 55 Pd   -0.00321    0.01746    0.25185
 56 Pd   -0.00207   -0.07271    0.43823
 57 O    -1.20126    0.01525    0.07176
 58 O     1.20274    0.01334    0.07302
 59 O    -0.00746   -0.00562   -0.44817
 60 O    -0.00117    0.16202   -0.10092
 61 Pd    0.02350    0.01777   -0.07402
 62 Pd   -0.00355   -0.01056    0.00896
 63 O     0.02170   -0.00892    0.00432
 64 O    -0.01830    0.00371    0.00609
 65 O    -0.00253   -0.01669    0.01524
 66 O    -0.00781    0.04355   -0.03775
 67 Pd    0.03154   -0.02101   -0.00036
 68 Pd   -0.02046   -0.06601    0.04479
 69 O    -0.03837   -0.23220    0.21394
 70 O     0.05568   -0.21276    0.17312
 71 O     0.00482    0.02570   -0.00287
 72 N     0.16097    0.09337   -0.11745
 73 N     0.01807   -0.39984    0.37813
 74 O    -0.21786    0.80774   -0.82445
 75 H     0.42090    0.26337    0.21517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.184419    1.425608   23.431490    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275716    1.515645   24.525200    ( 0.0000,  0.0000,  0.0000)
  74 O      2.724532    3.939049   23.868646    ( 0.0000,  0.0000,  0.0000)
  75 H      3.540519    4.130245   24.361336    ( 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  05:35:32  -3.06   +inf  -350.877943    3      1      
iter:   2  05:39:07  -2.19  -2.25  -366.665636    35     1      
iter:   3  05:42:56  -2.66  -1.50  -350.919251    35     1      
iter:   4  05:47:10  -3.15  -2.31  -350.573397    4      1      
iter:   5  05:51:24  -3.79  -2.83  -350.561249    3      1      
iter:   6  05:55:38  -4.05  -2.85  -350.529372    3      1      
iter:   7  05:59:52  -4.39  -3.55  -350.530459    2      1      
iter:   8  06:03:56  -5.35  -3.11  -350.530951    2      1      
iter:   9  06:07:59  -5.69  -3.57  -350.530069    2      1      
iter:  10  06:11:46  -5.92  -3.89  -350.529982    2      1      
iter:  11  06:15:22  -5.74  -3.85  -350.529402    2      1      
iter:  12  06:19:09  -5.44  -3.99  -350.528825    2      1      
iter:  13  06:23:22  -5.78  -4.06  -350.529209    2      1      
iter:  14  06:27:27  -6.43  -4.23  -350.529271    3      1      
iter:  15  06:31:22  -6.56  -4.03  -350.529251    3      1      
iter:  16  06:35:11  -6.58  -4.01  -350.529009    2      1      
iter:  17  06:38:37  -7.16  -4.63  -350.529102    2      1      
iter:  18  06:41:58  -7.26  -4.56  -350.528981    2      1      
iter:  19  06:45:32  -7.63  -4.68  -350.529009    2      1      

Converged after 19 iterations.

Dipole moment: (-55.046711, -37.482391, -0.027349) |e|*Ang

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

Kinetic:        +43.167430
Potential:     -252.837375
External:        +0.000000
XC:            -161.664259
Entropy (-ST):   -2.161489
Local:          +21.885939
--------------------------
Free energy:   -351.609754
Extrapolated:  -350.529009

Fermi level: -6.88310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.92649    0.13484
  0   343     -6.91341    0.12782
  0   344     -6.88774    0.11369
  0   345     -6.84193    0.08855

  1   342     -6.88972    0.22957
  1   343     -6.87253    0.21049
  1   344     -6.84718    0.18273
  1   345     -6.83965    0.17469



Forces in eV/Ang:
  0 O     0.00005   -0.01935    0.91142
  1 Pd    0.00076   -0.00132   -0.16238
  2 Pd    0.00037    0.03900    0.34268
  3 O    -1.44176    0.00003   -0.73239
  4 O     1.44189   -0.00004   -0.73220
  5 O    -0.00137   -0.04102   -1.19710
  6 O    -0.00077    0.00180    1.08119
  7 Pd   -0.00214    0.01625    0.27747
  8 Pd   -0.00286    0.10652    0.61016
  9 O    -1.17742    0.00334    0.07595
 10 O     1.17802    0.00406    0.07574
 11 O    -0.00952   -0.02120   -0.46679
 12 O     0.00281   -0.14109   -0.18862
 13 Pd   -0.00023   -0.01986   -0.06644
 14 Pd   -0.00399   -0.01513    0.00391
 15 O    -0.01432    0.01941    0.00563
 16 O     0.01421    0.02398    0.01090
 17 O     0.00187    0.04490    0.04967
 18 O    -0.00417    0.00132   -0.03303
 19 Pd    0.00875   -0.04400    0.00632
 20 Pd   -0.11351   -0.15513    0.11612
 21 O     0.06254   -0.10080   -0.13146
 22 O    -0.07166   -0.15187   -0.19266
 23 O    -0.02811   -0.01543   -0.00880
 24 O     0.00038    0.00460    0.88556
 25 Pd    0.00047   -0.02817   -0.16573
 26 Pd    0.00042   -0.00002    0.34476
 27 O    -1.44967    0.01380   -0.73137
 28 O     1.44995    0.01374   -0.73090
 29 O    -0.00190    0.00902   -1.19404
 30 O    -0.00085   -0.00093    1.13309
 31 Pd    0.00703   -0.02951    0.27001
 32 Pd   -0.00477   -0.03926    0.41823
 33 O    -1.19568   -0.02187    0.06241
 34 O     1.19596   -0.02059    0.05543
 35 O    -0.00480    0.01630   -0.49617
 36 O     0.01962   -0.00842    0.19724
 37 Pd    0.03790   -0.00767   -0.03572
 38 Pd    0.00372   -0.00963    0.01873
 39 O     0.01495    0.03818    0.02398
 40 O    -0.04541   -0.00649    0.02116
 41 O    -0.00541    0.08518    0.11277
 42 O    -0.00313   -0.00387   -0.00378
 43 Pd    0.07249    0.03714   -0.03234
 44 Pd   -0.23963   -0.26841   -0.00320
 45 O    -0.01969    0.16239    0.28459
 46 O     0.02979    0.13801    0.07639
 47 O    -0.06985   -0.01957    0.01508
 48 O    -0.00080    0.01604    0.90545
 49 Pd    0.00097    0.02807   -0.16289
 50 Pd   -0.00007   -0.03869    0.34123
 51 O    -1.45172   -0.01411   -0.73166
 52 O     1.45180   -0.01387   -0.73148
 53 O    -0.00114    0.03399   -1.19176
 54 O     0.00082   -0.00196    1.08805
 55 Pd   -0.00320    0.01742    0.25417
 56 Pd   -0.00211   -0.07275    0.44053
 57 O    -1.20142    0.01520    0.07152
 58 O     1.20292    0.01328    0.07279
 59 O    -0.00757   -0.00561   -0.44713
 60 O    -0.00131    0.16216   -0.10162
 61 Pd    0.02339    0.01729   -0.07289
 62 Pd   -0.00356   -0.01067    0.01156
 63 O     0.02213   -0.00891    0.00475
 64 O    -0.01874    0.00377    0.00651
 65 O    -0.00291   -0.01627    0.01730
 66 O    -0.00700    0.04378   -0.04019
 67 Pd    0.03189   -0.02128   -0.00007
 68 Pd   -0.02079   -0.06503    0.04574
 69 O    -0.03890   -0.23382    0.21775
 70 O     0.05632   -0.21403    0.17611
 71 O     0.00473    0.02473    0.00009
 72 N     0.18465    0.17313   -0.15083
 73 N    -0.00490   -0.34943    0.39856
 74 O    -0.15506    0.76606   -0.85327
 75 H     0.38201    0.25874    0.19568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.180851    1.420208   23.436237    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282379    1.511249   24.529052    ( 0.0000,  0.0000,  0.0000)
  74 O      2.720798    3.931877   23.870886    ( 0.0000,  0.0000,  0.0000)
  75 H      3.528337    4.139097   24.373359    ( 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  06:54:34  -3.12   +inf  -350.533864    3      1      
iter:   2  06:58:39  -3.72  -3.30  -350.634283    3      1      
iter:   3  07:02:16  -4.04  -2.47  -350.558021    3      1      
iter:   4  07:05:51  -4.61  -2.80  -350.524498    3      1      
iter:   5  07:09:27  -5.26  -3.72  -350.523320    3      1      
iter:   6  07:13:31  -5.29  -3.81  -350.522028    3      1      
iter:   7  07:17:45  -5.16  -3.77  -350.522286    3      1      
iter:   8  07:22:00  -5.35  -3.84  -350.523839    3      1      
iter:   9  07:26:10  -5.87  -3.87  -350.523189    3      1      
iter:  10  07:30:13  -6.33  -4.38  -350.523709    2      1      
iter:  11  07:34:01  -6.86  -4.00  -350.523217    2      1      
iter:  12  07:37:38  -6.61  -4.27  -350.523335    2      1      
iter:  13  07:41:17  -6.47  -4.38  -350.523173    2      1      
iter:  14  07:45:20  -6.87  -4.74  -350.523310    2      1      
iter:  15  07:49:24  -7.17  -4.29  -350.523115    2      1      
iter:  16  07:53:29  -7.73  -4.75  -350.523154    2      1      

Converged after 16 iterations.

Dipole moment: (-55.048026, -37.482171, -0.024427) |e|*Ang

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

Kinetic:        +43.296719
Potential:     -252.966142
External:        +0.000000
XC:            -161.658749
Entropy (-ST):   -2.162382
Local:          +21.886209
--------------------------
Free energy:   -351.604345
Extrapolated:  -350.523154

Fermi level: -6.88000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.92323    0.13476
  0   343     -6.91005    0.12768
  0   344     -6.88482    0.11378
  0   345     -6.83913    0.08871

  1   342     -6.88651    0.22944
  1   343     -6.86936    0.21041
  1   344     -6.84413    0.18278
  1   345     -6.83659    0.17473



Forces in eV/Ang:
  0 O     0.00004   -0.01933    0.91150
  1 Pd    0.00076   -0.00136   -0.16130
  2 Pd    0.00037    0.03909    0.34443
  3 O    -1.44142    0.00008   -0.73100
  4 O     1.44156    0.00001   -0.73081
  5 O    -0.00135   -0.04103   -1.19633
  6 O    -0.00080    0.00183    1.08160
  7 Pd   -0.00212    0.01633    0.27901
  8 Pd   -0.00288    0.10640    0.61081
  9 O    -1.17710    0.00336    0.07697
 10 O     1.17769    0.00408    0.07675
 11 O    -0.00952   -0.02112   -0.46681
 12 O     0.00268   -0.14166   -0.18619
 13 Pd    0.00006   -0.01842   -0.06772
 14 Pd   -0.00401   -0.01498    0.00364
 15 O    -0.01507    0.01958    0.00611
 16 O     0.01492    0.02408    0.01110
 17 O     0.00326    0.04559    0.04613
 18 O    -0.00427    0.00170   -0.03202
 19 Pd    0.01012   -0.04325    0.00762
 20 Pd   -0.12012   -0.15911    0.10995
 21 O     0.05979   -0.09761   -0.13143
 22 O    -0.07062   -0.15105   -0.19638
 23 O    -0.02770   -0.01641   -0.01320
 24 O     0.00038    0.00456    0.88566
 25 Pd    0.00048   -0.02807   -0.16465
 26 Pd    0.00042   -0.00007    0.34654
 27 O    -1.44938    0.01385   -0.72995
 28 O     1.44967    0.01379   -0.72948
 29 O    -0.00189    0.00899   -1.19340
 30 O    -0.00087   -0.00094    1.13331
 31 Pd    0.00705   -0.02949    0.27144
 32 Pd   -0.00481   -0.03901    0.41919
 33 O    -1.19533   -0.02183    0.06345
 34 O     1.19563   -0.02054    0.05646
 35 O    -0.00481    0.01624   -0.49614
 36 O     0.01950   -0.00734    0.19904
 37 Pd    0.03801   -0.00831   -0.03747
 38 Pd    0.00368   -0.00966    0.01835
 39 O     0.01417    0.03814    0.02516
 40 O    -0.04466   -0.00648    0.02175
 41 O    -0.00485    0.08425    0.11320
 42 O    -0.00307   -0.00408   -0.00313
 43 Pd    0.07461    0.03602   -0.03427
 44 Pd   -0.23962   -0.26553   -0.02277
 45 O    -0.02202    0.16105    0.28483
 46 O     0.03123    0.13655    0.07464
 47 O    -0.06777   -0.01936    0.01271
 48 O    -0.00080    0.01606    0.90552
 49 Pd    0.00099    0.02800   -0.16180
 50 Pd   -0.00007   -0.03873    0.34292
 51 O    -1.45141   -0.01420   -0.73025
 52 O     1.45148   -0.01397   -0.73007
 53 O    -0.00112    0.03403   -1.19131
 54 O     0.00082   -0.00198    1.08871
 55 Pd   -0.00319    0.01731    0.25572
 56 Pd   -0.00212   -0.07290    0.44193
 57 O    -1.20111    0.01512    0.07248
 58 O     1.20261    0.01321    0.07373
 59 O    -0.00749   -0.00564   -0.44707
 60 O    -0.00140    0.16150   -0.10102
 61 Pd    0.02334    0.01703   -0.07435
 62 Pd   -0.00365   -0.01077    0.01145
 63 O     0.02149   -0.00903    0.00530
 64 O    -0.01803    0.00366    0.00678
 65 O    -0.00309   -0.01681    0.01887
 66 O    -0.00772    0.04361   -0.03985
 67 Pd    0.03281   -0.02066   -0.00099
 68 Pd   -0.02100   -0.06247    0.04494
 69 O    -0.03944   -0.23435    0.21534
 70 O     0.05694   -0.21496    0.17404
 71 O     0.00485    0.02494   -0.00233
 72 N     0.18888    0.11528   -0.13403
 73 N    -0.02767   -0.40352    0.36549
 74 O    -0.16995    0.79816   -0.78150
 75 H     0.32037    0.25294    0.17706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.177578    1.415586   23.441177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.289093    1.506727   24.532954    ( 0.0000,  0.0000,  0.0000)
  74 O      2.716857    3.924285   23.873227    ( 0.0000,  0.0000,  0.0000)
  75 H      3.516225    4.148157   24.385352    ( 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  08:14:51  -3.11   +inf  -350.617358    3      1      
iter:   2  08:18:45  -2.82  -2.57  -355.459978    3      1      
iter:   3  08:22:59  -3.18  -1.72  -350.584845    3      1      
iter:   4  08:27:10  -3.56  -2.62  -350.533718    3      1      
iter:   5  08:31:14  -4.60  -3.04  -350.519533    3      1      
iter:   6  08:35:05  -4.98  -3.50  -350.518321    2      1      
iter:   7  08:38:39  -5.37  -3.70  -350.517779    3      1      
iter:   8  08:42:15  -5.60  -3.53  -350.517404    2      1      
iter:   9  08:46:14  -5.86  -4.10  -350.517384    2      1      
iter:  10  08:50:29  -5.59  -3.51  -350.517300    3      1      
iter:  11  08:54:44  -6.09  -4.03  -350.517148    2      1      
iter:  12  08:58:55  -5.74  -4.31  -350.517566    2      1      
iter:  13  09:02:48  -6.47  -4.12  -350.517413    2      1      
iter:  14  09:06:16  -6.80  -4.07  -350.517186    2      1      
iter:  15  09:09:45  -7.08  -4.38  -350.517331    2      1      
iter:  16  09:13:28  -7.26  -4.50  -350.517105    2      1      
iter:  17  09:17:33  -7.26  -4.33  -350.517334    2      1      
iter:  18  09:21:37  -7.04  -4.58  -350.517286    2      1      
iter:  19  09:25:42  -7.23  -4.62  -350.517288    2      1      
iter:  20  09:29:35  -7.78  -4.99  -350.517258    2      1      

Converged after 20 iterations.

Dipole moment: (-55.049803, -37.481338, -0.021039) |e|*Ang

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

Kinetic:        +43.345385
Potential:     -253.028095
External:        +0.000000
XC:            -161.637229
Entropy (-ST):   -2.163217
Local:          +21.884288
--------------------------
Free energy:   -351.598866
Extrapolated:  -350.517258

Fermi level: -6.87720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.92037    0.13473
  0   343     -6.90725    0.12768
  0   344     -6.88249    0.11405
  0   345     -6.83675    0.08894

  1   342     -6.88360    0.22934
  1   343     -6.86652    0.21037
  1   344     -6.84123    0.18268
  1   345     -6.83371    0.17465



Forces in eV/Ang:
  0 O     0.00004   -0.01938    0.91162
  1 Pd    0.00076   -0.00158   -0.16098
  2 Pd    0.00037    0.03889    0.34504
  3 O    -1.44155    0.00001   -0.73096
  4 O     1.44168   -0.00006   -0.73076
  5 O    -0.00134   -0.04091   -1.19607
  6 O    -0.00081    0.00164    1.08075
  7 Pd   -0.00208    0.01622    0.27828
  8 Pd   -0.00291    0.10593    0.61015
  9 O    -1.17723    0.00325    0.07681
 10 O     1.17781    0.00397    0.07659
 11 O    -0.00951   -0.02132   -0.46759
 12 O     0.00267   -0.14231   -0.18592
 13 Pd    0.00023   -0.01731   -0.07044
 14 Pd   -0.00404   -0.01511    0.00241
 15 O    -0.01512    0.01961    0.00572
 16 O     0.01494    0.02404    0.01077
 17 O     0.00383    0.04560    0.04159
 18 O    -0.00431    0.00206   -0.03142
 19 Pd    0.01125   -0.04258    0.00818
 20 Pd   -0.12474   -0.16162    0.10834
 21 O     0.05735   -0.09420   -0.12949
 22 O    -0.06952   -0.14976   -0.19706
 23 O    -0.02757   -0.01741   -0.01499
 24 O     0.00037    0.00455    0.88573
 25 Pd    0.00049   -0.02814   -0.16438
 26 Pd    0.00042    0.00004    0.34714
 27 O    -1.44942    0.01377   -0.73003
 28 O     1.44970    0.01371   -0.72954
 29 O    -0.00188    0.00890   -1.19323
 30 O    -0.00086   -0.00083    1.13274
 31 Pd    0.00708   -0.02961    0.27080
 32 Pd   -0.00484   -0.03866    0.41892
 33 O    -1.19538   -0.02193    0.06334
 34 O     1.19567   -0.02064    0.05634
 35 O    -0.00480    0.01634   -0.49679
 36 O     0.01949   -0.00687    0.19891
 37 Pd    0.03807   -0.00867   -0.04013
 38 Pd    0.00367   -0.00948    0.01725
 39 O     0.01432    0.03804    0.02450
 40 O    -0.04483   -0.00650    0.02133
 41 O    -0.00506    0.08318    0.11126
 42 O    -0.00307   -0.00436   -0.00274
 43 Pd    0.07647    0.03482   -0.03652
 44 Pd   -0.23978   -0.26213   -0.03611
 45 O    -0.02281    0.15884    0.28456
 46 O     0.03095    0.13418    0.07220
 47 O    -0.06637   -0.01881    0.01396
 48 O    -0.00081    0.01611    0.90569
 49 Pd    0.00100    0.02831   -0.16151
 50 Pd   -0.00007   -0.03864    0.34349
 51 O    -1.45150   -0.01405   -0.73024
 52 O     1.45157   -0.01381   -0.73006
 53 O    -0.00112    0.03401   -1.19143
 54 O     0.00081   -0.00190    1.08769
 55 Pd   -0.00317    0.01755    0.25502
 56 Pd   -0.00214   -0.07279    0.44201
 57 O    -1.20117    0.01535    0.07231
 58 O     1.20268    0.01344    0.07356
 59 O    -0.00745   -0.00555   -0.44783
 60 O    -0.00140    0.16148   -0.10173
 61 Pd    0.02330    0.01684   -0.07693
 62 Pd   -0.00380   -0.01077    0.01026
 63 O     0.02145   -0.00898    0.00491
 64 O    -0.01798    0.00372    0.00648
 65 O    -0.00290   -0.01674    0.01659
 66 O    -0.00799    0.04350   -0.03962
 67 Pd    0.03379   -0.01985   -0.00191
 68 Pd   -0.02122   -0.06059    0.04527
 69 O    -0.03958   -0.23445    0.21581
 70 O     0.05706   -0.21559    0.17511
 71 O     0.00499    0.02483   -0.00179
 72 N     0.18514    0.06937   -0.12193
 73 N    -0.01026   -0.43221    0.37365
 74 O    -0.08451    0.85238   -0.73651
 75 H     0.24888    0.22674    0.12069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.174762    1.413205   23.446973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296568    1.502368   24.536900    ( 0.0000,  0.0000,  0.0000)
  74 O      2.713872    3.916111   23.875268    ( 0.0000,  0.0000,  0.0000)
  75 H      3.504351    4.157383   24.397059    ( 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  09:38:24  -3.12   +inf  -350.520300    3      1      
iter:   2  09:42:00  -3.78  -3.34  -350.612418    2      1      
iter:   3  09:45:37  -4.08  -2.48  -350.543689    3      1      
iter:   4  09:49:13  -4.64  -2.81  -350.512185    3      1      
iter:   5  09:52:51  -5.26  -3.55  -350.511967    3      1      
iter:   6  09:57:05  -5.60  -3.90  -350.510920    3      1      
iter:   7  10:01:18  -5.52  -3.91  -350.510761    2      1      
iter:   8  10:05:33  -5.35  -3.98  -350.511371    3      1      
iter:   9  10:09:46  -5.56  -4.26  -350.511373    2      1      
iter:  10  10:13:53  -6.55  -4.28  -350.510788    2      1      
iter:  11  10:17:57  -6.46  -3.93  -350.511409    2      1      
iter:  12  10:21:42  -6.38  -4.27  -350.511140    3      1      
iter:  13  10:25:18  -6.67  -4.22  -350.511400    2      1      
iter:  14  10:28:47  -7.03  -4.16  -350.511151    2      1      
iter:  15  10:32:16  -7.44  -4.79  -350.511196    2      1      

Converged after 15 iterations.

Dipole moment: (-55.052261, -37.479054, -0.017705) |e|*Ang

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

Kinetic:        +43.332369
Potential:     -253.016743
External:        +0.000000
XC:            -161.629337
Entropy (-ST):   -2.163894
Local:          +21.884463
--------------------------
Free energy:   -351.593143
Extrapolated:  -350.511196

Fermi level: -6.87476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.91789    0.13471
  0   343     -6.90476    0.12765
  0   344     -6.88055    0.11433
  0   345     -6.83490    0.08926

  1   342     -6.88103    0.22919
  1   343     -6.86403    0.21031
  1   344     -6.83860    0.18248
  1   345     -6.83119    0.17457



Forces in eV/Ang:
  0 O     0.00004   -0.01931    0.91118
  1 Pd    0.00076   -0.00148   -0.16074
  2 Pd    0.00037    0.03901    0.34497
  3 O    -1.44205    0.00012   -0.73080
  4 O     1.44218    0.00005   -0.73060
  5 O    -0.00133   -0.04086   -1.19517
  6 O    -0.00081    0.00172    1.07732
  7 Pd   -0.00204    0.01639    0.27720
  8 Pd   -0.00294    0.10583    0.60866
  9 O    -1.17726    0.00339    0.07638
 10 O     1.17783    0.00413    0.07615
 11 O    -0.00954   -0.02121   -0.46814
 12 O     0.00266   -0.14313   -0.18522
 13 Pd    0.00046   -0.01599   -0.07320
 14 Pd   -0.00413   -0.01511    0.00129
 15 O    -0.01521    0.01973    0.00550
 16 O     0.01501    0.02415    0.01062
 17 O     0.00410    0.04436    0.03647
 18 O    -0.00446    0.00202   -0.03084
 19 Pd    0.01166   -0.04210    0.00740
 20 Pd   -0.12794   -0.15821    0.11192
 21 O     0.05558   -0.09042   -0.12606
 22 O    -0.06881   -0.14902   -0.19741
 23 O    -0.02965   -0.01684   -0.01646
 24 O     0.00037    0.00444    0.88529
 25 Pd    0.00051   -0.02815   -0.16409
 26 Pd    0.00042   -0.00012    0.34706
 27 O    -1.44996    0.01374   -0.72984
 28 O     1.45024    0.01368   -0.72934
 29 O    -0.00189    0.00885   -1.19254
 30 O    -0.00085   -0.00095    1.12935
 31 Pd    0.00711   -0.02967    0.26964
 32 Pd   -0.00489   -0.03860    0.41769
 33 O    -1.19542   -0.02194    0.06297
 34 O     1.19570   -0.02064    0.05598
 35 O    -0.00483    0.01616   -0.49735
 36 O     0.01949   -0.00600    0.19894
 37 Pd    0.03809   -0.00888   -0.04297
 38 Pd    0.00372   -0.00940    0.01619
 39 O     0.01432    0.03792    0.02400
 40 O    -0.04486   -0.00662    0.02095
 41 O    -0.00511    0.08266    0.10867
 42 O    -0.00286   -0.00438   -0.00211
 43 Pd    0.07590    0.03467   -0.03500
 44 Pd   -0.23682   -0.26363   -0.03621
 45 O    -0.02387    0.15800    0.29262
 46 O     0.03175    0.13402    0.07230
 47 O    -0.06771   -0.01907    0.01749
 48 O    -0.00081    0.01616    0.90515
 49 Pd    0.00101    0.02821   -0.16129
 50 Pd   -0.00007   -0.03860    0.34327
 51 O    -1.45199   -0.01414   -0.73013
 52 O     1.45206   -0.01390   -0.72995
 53 O    -0.00111    0.03405   -1.19085
 54 O     0.00081   -0.00185    1.08469
 55 Pd   -0.00315    0.01743    0.25399
 56 Pd   -0.00216   -0.07279    0.44125
 57 O    -1.20117    0.01522    0.07184
 58 O     1.20269    0.01330    0.07309
 59 O    -0.00744   -0.00549   -0.44826
 60 O    -0.00142    0.16117   -0.10246
 61 Pd    0.02323    0.01640   -0.07954
 62 Pd   -0.00395   -0.01078    0.00935
 63 O     0.02133   -0.00898    0.00462
 64 O    -0.01785    0.00374    0.00622
 65 O    -0.00277   -0.01666    0.01503
 66 O    -0.00807    0.04352   -0.03952
 67 Pd    0.03404   -0.01966   -0.00136
 68 Pd   -0.02156   -0.05932    0.04538
 69 O    -0.03889   -0.23527    0.21896
 70 O     0.05646   -0.21639    0.17752
 71 O     0.00492    0.02357   -0.00184
 72 N     0.18782    0.05281   -0.27039
 73 N    -0.00387   -0.37002    0.50223
 74 O     0.03820    0.85048   -0.68788
 75 H     0.16474    0.21180    0.08094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.173467    1.417065   23.453701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.306076    1.498686   24.542029    ( 0.0000,  0.0000,  0.0000)
  74 O      2.713096    3.905167   23.877009    ( 0.0000,  0.0000,  0.0000)
  75 H      3.493259    4.167576   24.409024    ( 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  11:09:00  -2.98   +inf  -350.617927    3      1      
iter:   2  11:13:13  -2.56  -2.46  -356.991003    3      1      
iter:   3  11:17:16  -2.92  -1.69  -350.700553    4      1      
iter:   4  11:21:00  -3.54  -2.43  -350.537656    4      1      
iter:   5  11:24:37  -4.24  -2.93  -350.528885    3      1      
iter:   6  11:28:13  -4.36  -2.92  -350.504104    3      1      
iter:   7  11:32:04  -5.05  -3.73  -350.503842    2      1      
iter:   8  11:36:18  -5.46  -3.88  -350.503609    2      1      
iter:   9  11:40:33  -5.51  -4.11  -350.502255    3      1      
iter:  10  11:44:46  -5.44  -3.84  -350.502896    2      1      
iter:  11  11:48:47  -5.79  -4.22  -350.502839    2      1      
iter:  12  11:52:28  -6.26  -4.41  -350.503058    2      1      
iter:  13  11:56:04  -6.50  -4.10  -350.502606    2      1      
iter:  14  11:59:39  -6.65  -4.01  -350.503052    2      1      
iter:  15  12:03:15  -6.74  -4.28  -350.503033    2      1      
iter:  16  12:07:24  -7.12  -4.14  -350.502851    2      1      
iter:  17  12:11:38  -7.31  -4.80  -350.502824    2      1      
iter:  18  12:15:43  -7.36  -4.71  -350.502865    2      1      
iter:  19  12:19:42  -7.62  -4.53  -350.502737    2      1      

Converged after 19 iterations.

Dipole moment: (-55.054230, -37.471225, -0.014537) |e|*Ang

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

Kinetic:        +43.458036
Potential:     -253.131829
External:        +0.000000
XC:            -161.627952
Entropy (-ST):   -2.164823
Local:          +21.881418
--------------------------
Free energy:   -351.585149
Extrapolated:  -350.502737

Fermi level: -6.87176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.91480    0.13466
  0   343     -6.90153    0.12753
  0   344     -6.87780    0.11447
  0   345     -6.83162    0.08911

  1   342     -6.87793    0.22908
  1   343     -6.86106    0.21035
  1   344     -6.83566    0.18255
  1   345     -6.82823    0.17461



Forces in eV/Ang:
  0 O     0.00004   -0.01943    0.91123
  1 Pd    0.00075   -0.00186   -0.16036
  2 Pd    0.00038    0.03880    0.34453
  3 O    -1.44182   -0.00009   -0.73098
  4 O     1.44196   -0.00015   -0.73077
  5 O    -0.00131   -0.04082   -1.19538
  6 O    -0.00082    0.00149    1.08054
  7 Pd   -0.00200    0.01612    0.27795
  8 Pd   -0.00295    0.10531    0.60921
  9 O    -1.17727    0.00313    0.07664
 10 O     1.17785    0.00386    0.07641
 11 O    -0.00950   -0.02144   -0.46781
 12 O     0.00268   -0.14375   -0.18450
 13 Pd    0.00055   -0.01522   -0.07365
 14 Pd   -0.00420   -0.01498    0.00241
 15 O    -0.01525    0.01964    0.00579
 16 O     0.01505    0.02404    0.01090
 17 O     0.00489    0.04162    0.03303
 18 O    -0.00480    0.00236   -0.03084
 19 Pd    0.01272   -0.04106    0.01146
 20 Pd   -0.13290   -0.15363    0.11380
 21 O     0.05075   -0.08476   -0.12101
 22 O    -0.06383   -0.14300   -0.19265
 23 O    -0.02852   -0.01795   -0.01678
 24 O     0.00036    0.00454    0.88538
 25 Pd    0.00051   -0.02806   -0.16383
 26 Pd    0.00042    0.00013    0.34670
 27 O    -1.44966    0.01376   -0.73018
 28 O     1.44994    0.01370   -0.72968
 29 O    -0.00188    0.00882   -1.19288
 30 O    -0.00085   -0.00069    1.13245
 31 Pd    0.00715   -0.02963    0.27041
 32 Pd   -0.00491   -0.03812    0.41844
 33 O    -1.19540   -0.02191    0.06336
 34 O     1.19567   -0.02061    0.05635
 35 O    -0.00479    0.01639   -0.49685
 36 O     0.01953   -0.00510    0.19928
 37 Pd    0.03805   -0.00892   -0.04257
 38 Pd    0.00368   -0.00925    0.01725
 39 O     0.01435    0.03793    0.02431
 40 O    -0.04499   -0.00656    0.02152
 41 O    -0.00512    0.08208    0.10824
 42 O    -0.00315   -0.00459   -0.00247
 43 Pd    0.07906    0.03312   -0.03626
 44 Pd   -0.23687   -0.26190   -0.05582
 45 O    -0.02476    0.15579    0.29076
 46 O     0.03104    0.13177    0.07050
 47 O    -0.06280   -0.01960    0.02005
 48 O    -0.00081    0.01615    0.90535
 49 Pd    0.00103    0.02851   -0.16092
 50 Pd   -0.00007   -0.03863    0.34292
 51 O    -1.45176   -0.01394   -0.73028
 52 O     1.45183   -0.01371   -0.73009
 53 O    -0.00108    0.03405   -1.19133
 54 O     0.00080   -0.00190    1.08737
 55 Pd   -0.00313    0.01765    0.25471
 56 Pd   -0.00218   -0.07281    0.44219
 57 O    -1.20116    0.01548    0.07212
 58 O     1.20270    0.01356    0.07338
 59 O    -0.00746   -0.00552   -0.44791
 60 O    -0.00148    0.16095   -0.10247
 61 Pd    0.02312    0.01649   -0.07959
 62 Pd   -0.00405   -0.01099    0.01043
 63 O     0.02127   -0.00893    0.00484
 64 O    -0.01778    0.00378    0.00651
 65 O    -0.00290   -0.01659    0.01559
 66 O    -0.00811    0.04328   -0.03984
 67 Pd    0.03527   -0.01845   -0.00227
 68 Pd   -0.02151   -0.05755    0.04860
 69 O    -0.03960   -0.23558    0.21785
 70 O     0.05730   -0.21750    0.17756
 71 O     0.00502    0.02406   -0.00058
 72 N     0.16251   -0.03063   -0.41013
 73 N    -0.01135   -0.38787    0.64051
 74 O     0.09687    0.91446   -0.59114
 75 H     0.06607    0.17340    0.01385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.173007    1.426214   23.461495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.317622    1.495612   24.548621    ( 0.0000,  0.0000,  0.0000)
  74 O      2.715187    3.891357   23.878531    ( 0.0000,  0.0000,  0.0000)
  75 H      3.482282    4.179638   24.420931    ( 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  12:40:33  -2.80   +inf  -350.503724    3      1      
iter:   2  12:44:48  -3.50  -3.33  -350.564375    3      1      
iter:   3  12:49:05  -3.85  -2.56  -350.549508    3      1      
iter:   4  12:53:13  -4.32  -2.67  -350.494041    2      1      
iter:   5  12:57:15  -4.89  -3.41  -350.492900    3      1      
iter:   6  13:01:06  -5.21  -3.77  -350.491422    2      1      
iter:   7  13:04:42  -5.32  -3.75  -350.491349    3      1      
iter:   8  13:08:18  -5.57  -3.87  -350.491924    2      1      
iter:   9  13:11:53  -5.47  -3.77  -350.492637    2      1      
iter:  10  13:15:55  -6.30  -3.89  -350.491804    2      1      
iter:  11  13:20:09  -6.30  -4.23  -350.492275    2      1      
iter:  12  13:24:24  -6.27  -4.04  -350.492116    3      1      
iter:  13  13:28:38  -6.15  -4.14  -350.492121    2      1      
iter:  14  13:32:42  -6.52  -4.24  -350.491958    2      1      
iter:  15  13:36:46  -7.08  -4.45  -350.491942    2      1      
iter:  16  13:40:27  -6.95  -4.57  -350.491760    2      1      
iter:  17  13:44:03  -7.75  -4.93  -350.491861    2      1      

Converged after 17 iterations.

Dipole moment: (-55.057451, -37.458687, -0.010809) |e|*Ang

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

Kinetic:        +43.471077
Potential:     -253.146056
External:        +0.000000
XC:            -161.614805
Entropy (-ST):   -2.165317
Local:          +21.880582
--------------------------
Free energy:   -351.574519
Extrapolated:  -350.491861

Fermi level: -6.86875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.91175    0.13464
  0   343     -6.89825    0.12738
  0   344     -6.87514    0.11466
  0   345     -6.82822    0.08890

  1   342     -6.87484    0.22899
  1   343     -6.85815    0.21045
  1   344     -6.83253    0.18241
  1   345     -6.82514    0.17452



Forces in eV/Ang:
  0 O     0.00003   -0.01936    0.91079
  1 Pd    0.00075   -0.00162   -0.16065
  2 Pd    0.00038    0.03902    0.34400
  3 O    -1.44180    0.00013   -0.73099
  4 O     1.44194    0.00007   -0.73079
  5 O    -0.00129   -0.04067   -1.19537
  6 O    -0.00083    0.00173    1.07916
  7 Pd   -0.00196    0.01641    0.27769
  8 Pd   -0.00296    0.10533    0.60859
  9 O    -1.17721    0.00338    0.07638
 10 O     1.17779    0.00412    0.07616
 11 O    -0.00950   -0.02119   -0.46791
 12 O     0.00261   -0.14436   -0.18365
 13 Pd    0.00069   -0.01409   -0.07487
 14 Pd   -0.00428   -0.01462    0.00303
 15 O    -0.01525    0.01985    0.00626
 16 O     0.01504    0.02426    0.01135
 17 O     0.00544    0.03691    0.03136
 18 O    -0.00519    0.00244   -0.03082
 19 Pd    0.01333   -0.03989    0.01438
 20 Pd   -0.13638   -0.14227    0.11841
 21 O     0.04493   -0.07810   -0.11467
 22 O    -0.05725   -0.13559   -0.18577
 23 O    -0.02862   -0.01845   -0.01787
 24 O     0.00036    0.00439    0.88494
 25 Pd    0.00052   -0.02808   -0.16399
 26 Pd    0.00043   -0.00013    0.34623
 27 O    -1.44968    0.01374   -0.73009
 28 O     1.44995    0.01368   -0.72957
 29 O    -0.00188    0.00873   -1.19290
 30 O    -0.00084   -0.00096    1.13097
 31 Pd    0.00719   -0.02968    0.27008
 32 Pd   -0.00496   -0.03834    0.41789
 33 O    -1.19538   -0.02192    0.06316
 34 O     1.19565   -0.02061    0.05614
 35 O    -0.00479    0.01612   -0.49699
 36 O     0.01950   -0.00473    0.20014
 37 Pd    0.03783   -0.00842   -0.04287
 38 Pd    0.00368   -0.00941    0.01798
 39 O     0.01440    0.03788    0.02484
 40 O    -0.04505   -0.00658    0.02209
 41 O    -0.00482    0.08165    0.10924
 42 O    -0.00321   -0.00464   -0.00248
 43 Pd    0.08066    0.03238   -0.03717
 44 Pd   -0.23371   -0.26294   -0.07020
 45 O    -0.02583    0.15466    0.29170
 46 O     0.03052    0.13131    0.06728
 47 O    -0.06005   -0.02044    0.02354
 48 O    -0.00081    0.01620    0.90475
 49 Pd    0.00103    0.02829   -0.16120
 50 Pd   -0.00007   -0.03862    0.34217
 51 O    -1.45173   -0.01415   -0.73031
 52 O     1.45179   -0.01392   -0.73012
 53 O    -0.00107    0.03407   -1.19139
 54 O     0.00080   -0.00187    1.08652
 55 Pd   -0.00311    0.01738    0.25449
 56 Pd   -0.00219   -0.07271    0.44209
 57 O    -1.20109    0.01525    0.07188
 58 O     1.20263    0.01333    0.07314
 59 O    -0.00745   -0.00551   -0.44787
 60 O    -0.00151    0.16114   -0.10221
 61 Pd    0.02295    0.01593   -0.08019
 62 Pd   -0.00415   -0.01110    0.01110
 63 O     0.02130   -0.00913    0.00521
 64 O    -0.01780    0.00357    0.00692
 65 O    -0.00305   -0.01629    0.01698
 66 O    -0.00823    0.04321   -0.04033
 67 Pd    0.03604   -0.01767   -0.00269
 68 Pd   -0.02146   -0.05577    0.05068
 69 O    -0.03992   -0.23649    0.21852
 70 O     0.05770   -0.21912    0.17882
 71 O     0.00508    0.02346   -0.00000
 72 N     0.17632   -0.07910   -0.50154
 73 N     0.04518   -0.45867    0.73624
 74 O     0.17459    1.02290   -0.50154
 75 H    -0.03028    0.13195   -0.04824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.172177    1.434868   23.468583    ( 0.0000,  0.0000,  0.0000)
  73 N      3.332791    1.492504   24.557443    ( 0.0000,  0.0000,  0.0000)
  74 O      2.722476    3.878059   23.879771    ( 0.0000,  0.0000,  0.0000)
  75 H      3.470495    4.193625   24.432834    ( 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  14:12:20  -2.69   +inf  -350.542475    4      1      
iter:   2  14:15:50  -2.99  -2.70  -353.125139    3      1      
iter:   3  14:19:20  -3.33  -1.83  -350.495863    3      1      
iter:   4  14:22:50  -3.98  -3.08  -350.487307    3      1      
iter:   5  14:26:54  -4.59  -3.67  -350.484030    3      1      
iter:   6  14:30:59  -4.95  -3.57  -350.484401    2      1      
iter:   7  14:35:04  -5.20  -3.33  -350.483216    3      1      
iter:   8  14:39:09  -5.20  -3.61  -350.483089    3      1      
iter:   9  14:43:05  -4.97  -3.87  -350.483654    3      1      
iter:  10  14:47:01  -5.90  -3.77  -350.482853    3      1      
iter:  11  14:50:35  -5.64  -4.08  -350.483484    3      1      
iter:  12  14:54:05  -6.14  -4.06  -350.482880    3      1      
iter:  13  14:57:35  -6.32  -3.84  -350.484281    2      1      
iter:  14  15:01:05  -6.24  -3.65  -350.483565    2      1      
iter:  15  15:04:36  -6.05  -4.11  -350.483418    3      1      
iter:  16  15:08:06  -6.10  -4.20  -350.483393    3      1      
iter:  17  15:11:36  -6.66  -3.88  -350.483332    2      1      
iter:  18  15:15:06  -6.83  -4.44  -350.483047    2      1      
iter:  19  15:18:35  -7.11  -4.56  -350.483309    2      1      
iter:  20  15:21:54  -7.20  -4.45  -350.483080    2      1      
iter:  21  15:25:15  -7.50  -4.83  -350.483225    2      1      

Converged after 21 iterations.

Dipole moment: (-55.061886, -37.444434, -0.006551) |e|*Ang

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

Kinetic:        +43.102707
Potential:     -252.860438
External:        +0.000000
XC:            -161.523323
Entropy (-ST):   -2.165589
Local:          +21.880624
--------------------------
Free energy:   -351.566019
Extrapolated:  -350.483225

Fermi level: -6.86516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.90829    0.13471
  0   343     -6.89452    0.12731
  0   344     -6.87199    0.11490
  0   345     -6.82430    0.08872

  1   342     -6.87085    0.22854
  1   343     -6.85433    0.21019
  1   344     -6.82875    0.18221
  1   345     -6.82158    0.17456



Forces in eV/Ang:
  0 O     0.00004   -0.01939    0.91110
  1 Pd    0.00073   -0.00195   -0.15946
  2 Pd    0.00038    0.03899    0.34619
  3 O    -1.44216   -0.00008   -0.73045
  4 O     1.44230   -0.00014   -0.73024
  5 O    -0.00125   -0.04062   -1.19468
  6 O    -0.00083    0.00165    1.07841
  7 Pd   -0.00193    0.01617    0.27750
  8 Pd   -0.00298    0.10501    0.60826
  9 O    -1.17741    0.00314    0.07638
 10 O     1.17799    0.00388    0.07618
 11 O    -0.00954   -0.02122   -0.46848
 12 O     0.00253   -0.14506   -0.18341
 13 Pd    0.00086   -0.01263   -0.07776
 14 Pd   -0.00431   -0.01450    0.00118
 15 O    -0.01526    0.01972    0.00617
 16 O     0.01503    0.02412    0.01126
 17 O     0.00561    0.03231    0.02487
 18 O    -0.00534    0.00255   -0.03042
 19 Pd    0.01392   -0.03944    0.01434
 20 Pd   -0.13936   -0.13244    0.12538
 21 O     0.04140   -0.07363   -0.11083
 22 O    -0.05313   -0.13111   -0.18268
 23 O    -0.02905   -0.01885   -0.01993
 24 O     0.00035    0.00450    0.88534
 25 Pd    0.00052   -0.02781   -0.16277
 26 Pd    0.00042    0.00011    0.34858
 27 O    -1.45004    0.01392   -0.72959
 28 O     1.45031    0.01386   -0.72906
 29 O    -0.00187    0.00877   -1.19226
 30 O    -0.00081   -0.00069    1.12986
 31 Pd    0.00722   -0.02949    0.26982
 32 Pd   -0.00499   -0.03791    0.41785
 33 O    -1.19560   -0.02170    0.06327
 34 O     1.19586   -0.02039    0.05627
 35 O    -0.00481    0.01632   -0.49760
 36 O     0.01949   -0.00420    0.20009
 37 Pd    0.03764   -0.00852   -0.04533
 38 Pd    0.00367   -0.00920    0.01614
 39 O     0.01454    0.03792    0.02402
 40 O    -0.04520   -0.00642    0.02164
 41 O    -0.00477    0.08125    0.10690
 42 O    -0.00329   -0.00503   -0.00186
 43 Pd    0.08227    0.03205   -0.04139
 44 Pd   -0.23006   -0.26294   -0.08551
 45 O    -0.02594    0.15252    0.28707
 46 O     0.02888    0.13030    0.06116
 47 O    -0.05849   -0.02053    0.02473
 48 O    -0.00082    0.01610    0.90520
 49 Pd    0.00103    0.02836   -0.15994
 50 Pd   -0.00007   -0.03881    0.34440
 51 O    -1.45211   -0.01410   -0.72971
 52 O     1.45218   -0.01387   -0.72952
 53 O    -0.00103    0.03401   -1.19092
 54 O     0.00080   -0.00210    1.08553
 55 Pd   -0.00309    0.01741    0.25423
 56 Pd   -0.00220   -0.07291    0.44219
 57 O    -1.20128    0.01533    0.07185
 58 O     1.20283    0.01340    0.07311
 59 O    -0.00741   -0.00574   -0.44851
 60 O    -0.00155    0.16113   -0.10252
 61 Pd    0.02268    0.01562   -0.08313
 62 Pd   -0.00429   -0.01129    0.00931
 63 O     0.02136   -0.00905    0.00482
 64 O    -0.01784    0.00356    0.00661
 65 O    -0.00274   -0.01582    0.01284
 66 O    -0.00844    0.04335   -0.03995
 67 Pd    0.03648   -0.01635   -0.00643
 68 Pd   -0.02140   -0.05399    0.04884
 69 O    -0.03915   -0.23601    0.21800
 70 O     0.05684   -0.21941    0.17951
 71 O     0.00505    0.02215   -0.00091
 72 N     0.27346   -0.07694    0.00084
 73 N    -0.04814   -0.49644    0.23793
 74 O     0.15620    1.01593   -0.52416
 75 H    -0.00393    0.11707   -0.05458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.173012    1.442849   23.478999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.349126    1.491981   24.564199    ( 0.0000,  0.0000,  0.0000)
  74 O      2.735920    3.864743   23.877932    ( 0.0000,  0.0000,  0.0000)
  75 H      3.459409    4.210725   24.444157    ( 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  15:34:08  -2.68   +inf  -350.875026    3      1      
iter:   2  15:38:11  -2.01  -2.20  -368.058793    36     1      
iter:   3  15:42:10  -2.24  -1.50  -352.655835    33     1      
iter:   4  15:46:06  -2.81  -1.93  -350.995859    35     1      
iter:   5  15:49:35  -3.31  -2.28  -350.628662    2      1      
iter:   6  15:53:05  -3.64  -2.67  -350.519951    4      1      
iter:   7  15:56:35  -3.68  -3.05  -350.539549    3      1      
iter:   8  16:00:05  -3.68  -2.69  -350.472978    3      1      
iter:   9  16:03:45  -4.30  -3.50  -350.477110    3      1      
iter:  10  16:07:49  -5.33  -3.73  -350.474018    2      1      
iter:  11  16:11:54  -5.60  -3.34  -350.475414    3      1      
iter:  12  16:15:58  -5.57  -3.70  -350.473771    3      1      
iter:  13  16:20:02  -5.66  -3.84  -350.473932    3      1      
iter:  14  16:23:58  -5.73  -3.64  -350.474115    3      1      
iter:  15  16:27:53  -6.15  -4.18  -350.473982    1      1      
iter:  16  16:31:49  -6.43  -4.27  -350.474156    2      1      
iter:  17  16:35:21  -6.39  -4.14  -350.473964    2      1      
iter:  18  16:38:51  -6.64  -4.14  -350.474316    2      1      
iter:  19  16:42:21  -6.83  -4.25  -350.474053    2      1      
iter:  20  16:46:18  -7.16  -4.43  -350.474020    2      1      
iter:  21  16:50:21  -7.52  -4.64  -350.474015    2      1      

Converged after 21 iterations.

Dipole moment: (-55.068000, -37.431157, -0.002297) |e|*Ang

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

Kinetic:        +43.336345
Potential:     -253.034683
External:        +0.000000
XC:            -161.572111
Entropy (-ST):   -2.165918
Local:          +21.879392
--------------------------
Free energy:   -351.556974
Extrapolated:  -350.474015

Fermi level: -6.86122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.90423    0.13465
  0   343     -6.88986    0.12691
  0   344     -6.86768    0.11470
  0   345     -6.81928    0.08815

  1   342     -6.86678    0.22840
  1   343     -6.85064    0.21048
  1   344     -6.82474    0.18214
  1   345     -6.81761    0.17452



Forces in eV/Ang:
  0 O     0.00003   -0.01935    0.91106
  1 Pd    0.00071   -0.00170   -0.16005
  2 Pd    0.00037    0.03918    0.34294
  3 O    -1.44183    0.00019   -0.73209
  4 O     1.44197    0.00013   -0.73186
  5 O    -0.00127   -0.04055   -1.19600
  6 O    -0.00082    0.00197    1.08378
  7 Pd   -0.00190    0.01657    0.27874
  8 Pd   -0.00296    0.10518    0.60865
  9 O    -1.17726    0.00345    0.07630
 10 O     1.17784    0.00421    0.07613
 11 O    -0.00953   -0.02103   -0.46756
 12 O     0.00270   -0.14452   -0.18203
 13 Pd    0.00099   -0.01105   -0.07710
 14 Pd   -0.00443   -0.01393    0.00391
 15 O    -0.01546    0.01999    0.00629
 16 O     0.01523    0.02442    0.01152
 17 O     0.00665    0.02788    0.02257
 18 O    -0.00597    0.00228   -0.03210
 19 Pd    0.01508   -0.03796    0.01892
 20 Pd   -0.14426   -0.12115    0.12967
 21 O     0.03339   -0.06501   -0.10297
 22 O    -0.04389   -0.12100   -0.17340
 23 O    -0.02787   -0.01918   -0.02099
 24 O     0.00034    0.00432    0.88529
 25 Pd    0.00052   -0.02781   -0.16333
 26 Pd    0.00042   -0.00018    0.34534
 27 O    -1.44977    0.01380   -0.73118
 28 O     1.45005    0.01374   -0.73063
 29 O    -0.00187    0.00862   -1.19382
 30 O    -0.00078   -0.00109    1.13531
 31 Pd    0.00725   -0.02972    0.27098
 32 Pd   -0.00499   -0.03788    0.41896
 33 O    -1.19557   -0.02183    0.06329
 34 O     1.19580   -0.02054    0.05629
 35 O    -0.00478    0.01592   -0.49645
 36 O     0.01953   -0.00318    0.19954
 37 Pd    0.03723   -0.00915   -0.04375
 38 Pd    0.00365   -0.00948    0.01910
 39 O     0.01458    0.03779    0.02448
 40 O    -0.04534   -0.00654    0.02251
 41 O    -0.00537    0.08242    0.11137
 42 O    -0.00363   -0.00497   -0.00329
 43 Pd    0.08378    0.03226   -0.03802
 44 Pd   -0.22395   -0.27069   -0.08375
 45 O    -0.02510    0.14993    0.28812
 46 O     0.02571    0.12972    0.06091
 47 O    -0.05052   -0.02274    0.03214
 48 O    -0.00081    0.01623    0.90496
 49 Pd    0.00103    0.02811   -0.16055
 50 Pd   -0.00007   -0.03870    0.34098
 51 O    -1.45176   -0.01426   -0.73136
 52 O     1.45183   -0.01403   -0.73117
 53 O    -0.00103    0.03411   -1.19228
 54 O     0.00079   -0.00201    1.09161
 55 Pd   -0.00309    0.01722    0.25559
 56 Pd   -0.00218   -0.07308    0.44333
 57 O    -1.20116    0.01514    0.07171
 58 O     1.20273    0.01322    0.07299
 59 O    -0.00759   -0.00555   -0.44740
 60 O    -0.00151    0.15974   -0.10292
 61 Pd    0.02222    0.01541   -0.08134
 62 Pd   -0.00425   -0.01142    0.01220
 63 O     0.02136   -0.00924    0.00492
 64 O    -0.01780    0.00331    0.00689
 65 O    -0.00345   -0.01600    0.01726
 66 O    -0.00747    0.04325   -0.04195
 67 Pd    0.03732   -0.01592   -0.00378
 68 Pd   -0.02146   -0.05244    0.05242
 69 O    -0.04076   -0.23750    0.21960
 70 O     0.05796   -0.22206    0.18220
 71 O     0.00529    0.02171    0.00130
 72 N     0.17746   -0.13283   -0.26869
 73 N    -0.01834   -0.51493    0.50175
 74 O     0.12091    1.04917   -0.54557
 75 H     0.01216    0.13255   -0.02978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.173297    1.445907   23.487156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.366566    1.490826   24.573859    ( 0.0000,  0.0000,  0.0000)
  74 O      2.752925    3.854406   23.875532    ( 0.0000,  0.0000,  0.0000)
  75 H      3.447834    4.230543   24.453963    ( 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  17:11:07  -2.58   +inf  -350.810487    4      1      
iter:   2  17:14:37  -2.28  -2.29  -364.966570    3      1      
iter:   3  17:18:08  -2.69  -1.51  -350.733957    4      1      
iter:   4  17:21:38  -3.08  -2.31  -350.502880    4      1      
iter:   5  17:25:30  -3.91  -2.85  -350.474343    3      1      
iter:   6  17:29:37  -4.55  -3.43  -350.474353    3      1      
iter:   7  17:33:41  -4.85  -3.18  -350.473630    3      1      
iter:   8  17:37:46  -5.00  -3.15  -350.469925    3      1      
iter:   9  17:41:54  -5.45  -3.71  -350.470279    3      1      
iter:  10  17:45:55  -5.32  -3.44  -350.469310    2      1      
iter:  11  17:49:47  -5.04  -3.50  -350.469889    3      1      
iter:  12  17:53:18  -5.81  -3.85  -350.469235    3      1      
iter:  13  17:56:50  -5.73  -4.08  -350.469743    3      1      
iter:  14  18:00:22  -5.71  -4.11  -350.469902    3      1      
iter:  15  18:03:54  -5.99  -4.04  -350.469143    2      1      
iter:  16  18:07:38  -6.03  -3.87  -350.470043    2      1      
iter:  17  18:11:46  -6.08  -3.98  -350.469686    2      1      
iter:  18  18:15:51  -6.44  -4.24  -350.469377    2      1      
iter:  19  18:19:46  -6.91  -4.39  -350.469592    2      1      
iter:  20  18:23:42  -7.17  -4.44  -350.469466    2      1      
iter:  21  18:27:36  -7.36  -4.64  -350.469569    2      1      
iter:  22  18:31:24  -7.60  -4.52  -350.469518    2      1      

Converged after 22 iterations.

Dipole moment: (-55.075336, -37.419934, 0.003241) |e|*Ang

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

Kinetic:        +42.832330
Potential:     -252.624966
External:        +0.000000
XC:            -161.472596
Entropy (-ST):   -2.165573
Local:          +21.878502
--------------------------
Free energy:   -351.552304
Extrapolated:  -350.469518

Fermi level: -6.85677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.89991    0.13472
  0   343     -6.88493    0.12666
  0   344     -6.86314    0.11465
  0   345     -6.81425    0.08784

  1   342     -6.86188    0.22790
  1   343     -6.84608    0.21036
  1   344     -6.82001    0.18184
  1   345     -6.81301    0.17437



Forces in eV/Ang:
  0 O     0.00004   -0.01950    0.91005
  1 Pd    0.00070   -0.00211   -0.15984
  2 Pd    0.00037    0.03892    0.34459
  3 O    -1.44243    0.00001   -0.73115
  4 O     1.44258   -0.00005   -0.73092
  5 O    -0.00123   -0.04054   -1.19431
  6 O    -0.00082    0.00161    1.08040
  7 Pd   -0.00189    0.01635    0.27796
  8 Pd   -0.00296    0.10455    0.60775
  9 O    -1.17753    0.00324    0.07674
 10 O     1.17812    0.00400    0.07656
 11 O    -0.00956   -0.02133   -0.46823
 12 O     0.00261   -0.14560   -0.17972
 13 Pd    0.00108   -0.00884   -0.07952
 14 Pd   -0.00436   -0.01394    0.00310
 15 O    -0.01539    0.01987    0.00691
 16 O     0.01513    0.02429    0.01205
 17 O     0.00645    0.02432    0.01513
 18 O    -0.00611    0.00281   -0.03030
 19 Pd    0.01551   -0.03749    0.01967
 20 Pd   -0.14511   -0.11065    0.13411
 21 O     0.03152   -0.06131   -0.10101
 22 O    -0.04169   -0.11702   -0.17261
 23 O    -0.02814   -0.01875   -0.02389
 24 O     0.00034    0.00440    0.88420
 25 Pd    0.00052   -0.02773   -0.16323
 26 Pd    0.00042    0.00002    0.34699
 27 O    -1.45028    0.01376   -0.73033
 28 O     1.45056    0.01369   -0.72978
 29 O    -0.00186    0.00849   -1.19288
 30 O    -0.00078   -0.00080    1.13202
 31 Pd    0.00725   -0.02978    0.27030
 32 Pd   -0.00500   -0.03714    0.41955
 33 O    -1.19567   -0.02187    0.06373
 34 O     1.19592   -0.02058    0.05674
 35 O    -0.00481    0.01614   -0.49704
 36 O     0.01948   -0.00133    0.19950
 37 Pd    0.03683   -0.01075   -0.04641
 38 Pd    0.00361   -0.00919    0.01821
 39 O     0.01456    0.03756    0.02496
 40 O    -0.04525   -0.00668    0.02292
 41 O    -0.00537    0.08303    0.10855
 42 O    -0.00376   -0.00543   -0.00194
 43 Pd    0.08298    0.03230   -0.03954
 44 Pd   -0.21625   -0.27602   -0.08754
 45 O    -0.02738    0.14633    0.28626
 46 O     0.02716    0.12667    0.06066
 47 O    -0.04958   -0.02327    0.03134
 48 O    -0.00081    0.01628    0.90408
 49 Pd    0.00102    0.02845   -0.16041
 50 Pd   -0.00007   -0.03864    0.34270
 51 O    -1.45235   -0.01403   -0.73042
 52 O     1.45242   -0.01380   -0.73023
 53 O    -0.00099    0.03422   -1.19114
 54 O     0.00079   -0.00194    1.08772
 55 Pd   -0.00308    0.01747    0.25487
 56 Pd   -0.00216   -0.07318    0.44332
 57 O    -1.20133    0.01543    0.07203
 58 O     1.20290    0.01350    0.07332
 59 O    -0.00750   -0.00551   -0.44796
 60 O    -0.00155    0.15893   -0.10242
 61 Pd    0.02186    0.01534   -0.08370
 62 Pd   -0.00426   -0.01152    0.01137
 63 O     0.02082   -0.00889    0.00529
 64 O    -0.01724    0.00355    0.00727
 65 O    -0.00313   -0.01534    0.01568
 66 O    -0.00820    0.04299   -0.04083
 67 Pd    0.03626   -0.01494   -0.00527
 68 Pd   -0.02127   -0.05120    0.05120
 69 O    -0.04038   -0.23719    0.21863
 70 O     0.05796   -0.22143    0.18198
 71 O     0.00505    0.02060   -0.00029
 72 N     0.31957   -0.11075    0.30844
 73 N    -0.01604   -0.51961   -0.08028
 74 O     0.00853    1.05983   -0.61075
 75 H     0.09990    0.16037    0.03346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.176705    1.441870   23.497222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.382493    1.492440   24.579547    ( 0.0000,  0.0000,  0.0000)
  74 O      2.773233    3.850963   23.868833    ( 0.0000,  0.0000,  0.0000)
  75 H      3.437481    4.253608   24.460775    ( 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  18:51:04  -2.66   +inf  -350.533279    3      1      
iter:   2  18:54:41  -2.59  -2.61  -353.287193    4      1      
iter:   3  18:58:45  -2.68  -1.88  -352.776894    4      1      
iter:   4  19:02:52  -3.13  -1.87  -350.579415    4      1      
iter:   5  19:06:59  -3.68  -2.75  -350.511738    3      1      
iter:   6  19:11:05  -4.31  -3.11  -350.494898    3      1      
iter:   7  19:15:13  -4.34  -3.14  -350.476991    3      1      
iter:   8  19:19:12  -4.57  -3.11  -350.479149    3      1      
iter:   9  19:23:09  -5.23  -3.56  -350.480445    2      1      
iter:  10  19:26:51  -5.41  -3.09  -350.476060    2      1      
iter:  11  19:30:23  -5.35  -3.86  -350.473481    2      1      
iter:  12  19:33:52  -5.50  -3.82  -350.474939    3      1      
iter:  13  19:37:22  -5.82  -3.93  -350.475250    3      1      
iter:  14  19:40:51  -5.95  -3.84  -350.474973    3      1      
iter:  15  19:44:52  -6.29  -4.24  -350.474704    2      1      
iter:  16  19:48:57  -6.50  -3.86  -350.475055    2      1      
iter:  17  19:53:02  -6.41  -4.35  -350.474992    2      1      
iter:  18  19:57:07  -6.60  -4.41  -350.474942    2      1      
iter:  19  20:01:12  -7.10  -4.08  -350.475011    2      1      
